Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6764. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3 _cheletropic_product1ts_irc_attempt1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=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=3,71=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=3,71=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 0.65605 -0.72992 -0.64526 C 0.65605 0.72992 -0.64526 C 1.80165 1.41358 -0.05878 C 2.85284 0.72399 0.44645 C 2.85283 -0.724 0.44645 C 1.80164 -1.41358 -0.05878 C -0.48516 -1.41321 -0.99084 C -0.48515 1.41322 -0.99085 H 1.78391 2.50333 -0.05894 H 3.71959 1.23182 0.86827 H 3.71958 -1.23183 0.86827 H 1.7839 -2.50333 -0.05894 H -1.17755 -1.09227 -1.76334 H -1.17755 1.09227 -1.76334 S -1.81079 0. 0.37048 O -1.42183 0.00001 1.74025 O -3.12575 0. -0.18046 H -0.60155 -2.46558 -0.75836 H -0.60154 2.46558 -0.75837 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656045 -0.729924 -0.645259 2 6 0 0.656047 0.729923 -0.645262 3 6 0 1.801648 1.413578 -0.058781 4 6 0 2.852835 0.723990 0.446448 5 6 0 2.852833 -0.723995 0.446449 6 6 0 1.801644 -1.413581 -0.058778 7 6 0 -0.485159 -1.413211 -0.990839 8 6 0 -0.485152 1.413215 -0.990846 9 1 0 1.783909 2.503325 -0.058940 10 1 0 3.719585 1.231824 0.868270 11 1 0 3.719582 -1.231831 0.868271 12 1 0 1.783902 -2.503328 -0.058936 13 1 0 -1.177545 -1.092266 -1.763337 14 1 0 -1.177545 1.092269 -1.763336 15 16 0 -1.810788 -0.000002 0.370477 16 8 0 -1.421831 0.000013 1.740254 17 8 0 -3.125748 -0.000004 -0.180464 18 1 0 -0.601552 -2.465577 -0.758364 19 1 0 -0.601543 2.465580 -0.758371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459847 0.000000 3 C 2.500193 1.457308 0.000000 4 C 2.851592 2.453109 1.354910 0.000000 5 C 2.453108 2.851592 2.435049 1.447985 0.000000 6 C 1.457307 2.500193 2.827159 2.435049 1.354910 7 C 1.374283 2.452508 3.753526 4.216115 3.699055 8 C 2.452510 1.374282 2.469453 3.699054 4.216115 9 H 3.474154 2.181926 1.089891 2.136364 3.437093 10 H 3.940115 3.453686 2.137976 1.089534 2.180463 11 H 3.453685 3.940115 3.396481 2.180463 1.089534 12 H 2.181925 3.474154 3.916946 3.437094 2.136365 13 H 2.177945 2.816474 4.249748 4.942256 4.611152 14 H 2.816476 2.177945 3.447367 4.611154 4.942258 15 S 2.765822 2.765826 3.902841 4.720097 4.720095 16 O 3.246698 3.246696 3.952912 4.524472 4.524475 17 O 3.879533 3.879537 5.127597 6.054803 6.054801 18 H 2.146354 3.435923 4.616560 4.853627 4.051846 19 H 3.435923 2.146353 2.715044 4.051845 4.853627 6 7 8 9 10 6 C 0.000000 7 C 2.469455 0.000000 8 C 3.753527 2.826426 0.000000 9 H 3.916946 4.621294 2.684293 0.000000 10 H 3.396481 5.303996 4.600981 2.494649 0.000000 11 H 2.137975 4.600982 5.303996 4.307893 2.463655 12 H 1.089891 2.684294 4.621295 5.006653 4.307893 13 H 3.447366 1.085890 2.711750 4.960187 6.025664 14 H 4.249749 2.711749 1.085889 3.696790 5.561179 15 S 3.902836 2.368044 2.368057 4.401465 5.687725 16 O 3.952917 3.214565 3.214563 4.447521 5.358346 17 O 5.127592 3.102672 3.102685 5.512364 7.033906 18 H 2.715045 1.084005 3.887496 5.556042 5.915145 19 H 4.616560 3.887494 1.084003 2.486164 4.779149 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.561177 3.696789 0.000000 14 H 6.025666 4.960188 2.184535 0.000000 15 S 5.687723 4.401458 2.479355 2.479357 0.000000 16 O 5.358351 4.447530 3.678029 3.678021 1.423930 17 O 7.033903 5.512356 2.737520 2.737524 1.425712 18 H 4.779149 2.486165 1.796586 3.741658 2.969107 19 H 5.915144 5.556042 3.741658 1.796585 2.969119 16 17 18 19 16 O 0.000000 17 O 2.567585 0.000000 18 H 3.604869 3.575554 0.000000 19 H 3.604861 3.575569 4.931157 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0052704 0.7011190 0.6546358 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7115092970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.400173665224E-02 A.U. after 20 cycles NFock= 19 Conv=0.84D-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=1.45D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=9.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.64D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=8.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.04D-08 Max=8.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.32D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.79D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948791 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948788 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172171 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125511 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172171 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412623 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412624 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844514 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.824297 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824297 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659656 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643894 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672860 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834116 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834116 Mulliken charges: 1 1 C 0.051209 2 C 0.051212 3 C -0.172171 4 C -0.125512 5 C -0.125511 6 C -0.172171 7 C -0.412623 8 C -0.412624 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.175703 14 H 0.175703 15 S 1.340344 16 O -0.643894 17 O -0.672860 18 H 0.165884 19 H 0.165884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051209 2 C 0.051212 3 C -0.016685 4 C 0.024715 5 C 0.024716 6 C -0.016685 7 C -0.071036 8 C -0.071037 15 S 1.340344 16 O -0.643894 17 O -0.672860 APT charges: 1 1 C 0.051209 2 C 0.051212 3 C -0.172171 4 C -0.125512 5 C -0.125511 6 C -0.172171 7 C -0.412623 8 C -0.412624 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.175703 14 H 0.175703 15 S 1.340344 16 O -0.643894 17 O -0.672860 18 H 0.165884 19 H 0.165884 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051209 2 C 0.051212 3 C -0.016685 4 C 0.024715 5 C 0.024716 6 C -0.016685 7 C -0.071036 8 C -0.071037 15 S 1.340344 16 O -0.643894 17 O -0.672860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2224 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377115092970D+02 E-N=-6.035219461965D+02 KE=-3.434124872652D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.064 0.000 83.332 27.284 0.000 56.605 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007441 -0.000006364 -0.000003396 2 6 -0.000006972 0.000006634 -0.000003080 3 6 0.000002641 0.000000578 0.000002510 4 6 -0.000001099 0.000002802 -0.000000273 5 6 -0.000000757 -0.000002747 -0.000000106 6 6 0.000002410 -0.000000807 0.000002448 7 6 0.000011922 -0.000000978 -0.000005730 8 6 0.000011440 0.000000120 -0.000005223 9 1 0.000000006 0.000000167 -0.000000122 10 1 -0.000000005 -0.000000015 -0.000000137 11 1 -0.000000023 0.000000071 -0.000000150 12 1 0.000000033 -0.000000152 -0.000000074 13 1 -0.000001238 0.000000340 0.000002178 14 1 -0.000001249 -0.000000413 0.000001805 15 16 -0.000007052 0.000000500 0.000006588 16 8 0.000000187 -0.000000223 0.000001811 17 8 -0.000001403 -0.000000081 -0.000000267 18 1 -0.000000760 0.000000653 0.000000634 19 1 -0.000000641 -0.000000085 0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011922 RMS 0.000003503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2444 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 0.701729 -0.727126 -0.663481 2 6 0 0.701731 0.727125 -0.663484 3 6 0 1.843981 1.412899 -0.080260 4 6 0 2.896776 0.722804 0.426033 5 6 0 2.896774 -0.722810 0.426034 6 6 0 1.843977 -1.412902 -0.080257 7 6 0 -0.453930 -1.404521 -0.998332 8 6 0 -0.453923 1.404525 -0.998339 9 1 0 1.826519 2.502514 -0.080270 10 1 0 3.762680 1.232231 0.847599 11 1 0 3.762677 -1.232238 0.847600 12 1 0 1.826512 -2.502517 -0.080266 13 1 0 -1.125754 -1.095232 -1.794436 14 1 0 -1.125754 1.095235 -1.794435 15 16 0 -1.758998 -0.000002 0.341457 16 8 0 -1.379338 0.000013 1.716066 17 8 0 -3.080200 -0.000004 -0.198881 18 1 0 -0.572218 -2.455243 -0.758569 19 1 0 -0.572209 2.455246 -0.758576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454250 0.000000 3 C 2.494914 1.454363 0.000000 4 C 2.847380 2.450569 1.356813 0.000000 5 C 2.450568 2.847380 2.434329 1.445614 0.000000 6 C 1.454363 2.494914 2.825802 2.434329 1.356813 7 C 1.380774 2.447772 3.749815 4.216819 3.704155 8 C 2.447774 1.380773 2.474531 3.704155 4.216819 9 H 3.469274 2.181122 1.089755 2.137559 3.435768 10 H 3.935970 3.450784 2.138918 1.089505 2.179379 11 H 3.450783 3.935971 3.396920 2.179379 1.089506 12 H 2.181122 3.469274 3.915455 3.435768 2.137559 13 H 2.180425 2.817754 4.248346 4.941304 4.609763 14 H 2.817756 2.180426 3.443636 4.609765 4.941305 15 S 2.755682 2.755685 3.893018 4.712306 4.712305 16 O 3.243734 3.243732 3.951307 4.524573 4.524576 17 O 3.879116 3.879120 5.124249 6.052868 6.052866 18 H 2.149040 3.429206 4.610927 4.851514 4.054444 19 H 3.429206 2.149039 2.717457 4.054443 4.851513 6 7 8 9 10 6 C 0.000000 7 C 2.474532 0.000000 8 C 3.749816 2.809047 0.000000 9 H 3.915455 4.616082 2.692368 0.000000 10 H 3.396920 5.304688 4.606182 2.494650 0.000000 11 H 2.138917 4.606183 5.304689 4.307902 2.464469 12 H 1.089755 2.692370 4.616083 5.005031 4.307902 13 H 3.443635 1.086641 2.708120 4.959643 6.024468 14 H 4.248348 2.708119 1.086640 3.692521 5.558407 15 S 3.893014 2.338998 2.339010 4.392763 5.680097 16 O 3.951312 3.193283 3.193281 4.445993 5.358446 17 O 5.124243 3.083680 3.083694 5.509315 7.031253 18 H 2.717458 1.084202 3.869018 5.549179 5.913423 19 H 4.610927 3.869015 1.084201 2.493237 4.781927 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 5.558406 3.692520 0.000000 14 H 6.024469 4.959644 2.190467 0.000000 15 S 5.680095 4.392757 2.482451 2.482453 0.000000 16 O 5.358450 4.446003 3.686121 3.686114 1.426076 17 O 7.031250 5.509307 2.750487 2.750491 1.427424 18 H 4.781928 2.493238 1.796956 3.739694 2.940529 19 H 5.913423 5.549179 3.739694 1.796955 2.940541 16 17 18 19 16 O 0.000000 17 O 2.561241 0.000000 18 H 3.578204 3.554071 0.000000 19 H 3.578195 3.554086 4.910489 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207261 0.7029727 0.6560888 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0024217050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.082136 0.000000 -0.037861 Rot= 1.000000 0.000000 0.000001 0.000000 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) = 0.370050794692E-02 A.U. after 17 cycles NFock= 16 Conv=0.21D-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=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=8.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.63D-08 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.60D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=3.87D-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 0.001040249 0.000965826 0.000634896 2 6 0.001040715 -0.000965547 0.000635217 3 6 -0.000520351 -0.000138830 -0.000490501 4 6 0.000229929 -0.000524402 -0.000003123 5 6 0.000230283 0.000524447 -0.000002956 6 6 -0.000520573 0.000138602 -0.000490556 7 6 -0.003541782 0.002002649 0.002768041 8 6 -0.003542259 -0.002003488 0.002768514 9 1 -0.000018220 -0.000016476 -0.000015660 10 1 -0.000014968 0.000004621 -0.000004623 11 1 -0.000014991 -0.000004564 -0.000004638 12 1 -0.000018193 0.000016485 -0.000015611 13 1 0.000362137 -0.000211826 -0.000125711 14 1 0.000362135 0.000211759 -0.000126086 15 16 0.005020146 0.000000520 -0.005387378 16 8 -0.000315434 -0.000000257 -0.001236659 17 8 0.000665192 -0.000000079 0.000506794 18 1 -0.000222066 0.000203343 0.000295047 19 1 -0.000221949 -0.000202785 0.000294991 ------------------------------------------------------------------- Cartesian Forces: Max 0.005387378 RMS 0.001403582 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004809 at pt 43 Maximum DWI gradient std dev = 0.055073708 at pt 41 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.24426 # 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 0.704693 -0.723811 -0.661233 2 6 0 0.704695 0.723810 -0.661236 3 6 0 1.842515 1.412145 -0.081964 4 6 0 2.897389 0.721189 0.425865 5 6 0 2.897387 -0.721194 0.425866 6 6 0 1.842511 -1.412148 -0.081961 7 6 0 -0.467043 -1.395687 -0.986125 8 6 0 -0.467037 1.395689 -0.986131 9 1 0 1.825541 2.501594 -0.081221 10 1 0 3.762021 1.232678 0.847425 11 1 0 3.762019 -1.232684 0.847426 12 1 0 1.825534 -2.501598 -0.081216 13 1 0 -1.114954 -1.100663 -1.807473 14 1 0 -1.114952 1.100664 -1.807475 15 16 0 -1.751053 -0.000001 0.332929 16 8 0 -1.380367 0.000012 1.712311 17 8 0 -3.078198 -0.000004 -0.197276 18 1 0 -0.584117 -2.445670 -0.741891 19 1 0 -0.584108 2.445673 -0.741900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447622 0.000000 3 C 2.488474 1.450515 0.000000 4 C 2.842134 2.447387 1.359437 0.000000 5 C 2.447386 2.842134 2.433471 1.442383 0.000000 6 C 1.450515 2.488474 2.824293 2.433471 1.359437 7 C 1.389221 2.443520 3.746396 4.218327 3.710532 8 C 2.443521 1.389221 2.480287 3.710532 4.218327 9 H 3.463518 2.180190 1.089582 2.139121 3.434000 10 H 3.930796 3.447064 2.140205 1.089460 2.177824 11 H 3.447063 3.930796 3.397555 2.177824 1.089460 12 H 2.180190 3.463518 3.913779 3.434000 2.139121 13 H 2.183345 2.820228 4.247141 4.940226 4.607676 14 H 2.820228 2.183346 3.438171 4.607677 4.940227 15 S 2.746442 2.746445 3.883300 4.704972 4.704971 16 O 3.241158 3.241155 3.949748 4.524847 4.524849 17 O 3.879358 3.879362 5.120633 6.051122 6.051119 18 H 2.152286 3.422448 4.605082 4.849075 4.056889 19 H 3.422448 2.152285 2.718859 4.056888 4.849076 6 7 8 9 10 6 C 0.000000 7 C 2.480287 0.000000 8 C 3.746397 2.791376 0.000000 9 H 3.913779 4.611247 2.701445 0.000000 10 H 3.397555 5.306147 4.612314 2.494492 0.000000 11 H 2.140205 4.612314 5.306147 4.307803 2.465362 12 H 1.089582 2.701446 4.611247 5.003192 4.307803 13 H 3.438170 1.086941 2.706690 4.960112 6.023109 14 H 4.247141 2.706689 1.086940 3.686334 5.554349 15 S 3.883297 2.310091 2.310101 4.384236 5.672582 16 O 3.949753 3.172332 3.172329 4.444381 5.358325 17 O 5.120628 3.064040 3.064052 5.506190 7.028479 18 H 2.718860 1.084353 3.850896 5.542415 5.911437 19 H 4.605083 3.850896 1.084353 2.499207 4.783947 11 12 13 14 15 11 H 0.000000 12 H 2.494492 0.000000 13 H 5.554348 3.686333 0.000000 14 H 6.023110 4.960112 2.201326 0.000000 15 S 5.672580 4.384230 2.489457 2.489461 0.000000 16 O 5.358329 4.444389 3.697405 3.697401 1.428322 17 O 7.028476 5.506181 2.767402 2.767408 1.429137 18 H 4.783948 2.499207 1.796190 3.740821 2.915180 19 H 5.911437 5.542415 3.740821 1.796190 2.915191 16 17 18 19 16 O 0.000000 17 O 2.555221 0.000000 18 H 3.555064 3.535298 0.000000 19 H 3.555058 3.535314 4.891344 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0359980 0.7046800 0.6575004 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2768482494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= -0.000057 0.000000 0.000048 Rot= 1.000000 0.000000 0.000018 0.000000 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) = 0.263710735567E-02 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.30D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.33D-09 Max=3.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002107165 0.001975232 0.001446902 2 6 0.002107154 -0.001975252 0.001446956 3 6 -0.001056574 -0.000385194 -0.001119212 4 6 0.000484197 -0.001128940 -0.000036302 5 6 0.000484203 0.001128941 -0.000036282 6 6 -0.001056570 0.000385194 -0.001119198 7 6 -0.007994214 0.004960110 0.006698684 8 6 -0.007994412 -0.004960291 0.006698701 9 1 -0.000045913 -0.000042663 -0.000039174 10 1 -0.000035968 0.000017567 -0.000004054 11 1 -0.000035969 -0.000017566 -0.000004048 12 1 -0.000045914 0.000042663 -0.000039167 13 1 0.000713152 -0.000392390 -0.000447515 14 1 0.000713198 0.000392375 -0.000447498 15 16 0.011909099 0.000000510 -0.012760252 16 8 -0.000748766 -0.000000250 -0.002866434 17 8 0.001568872 -0.000000042 0.001176487 18 1 -0.000536356 0.000453383 0.000725703 19 1 -0.000536385 -0.000453388 0.000725703 ------------------------------------------------------------------- Cartesian Forces: Max 0.012760252 RMS 0.003289401 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005560 at pt 69 Maximum DWI gradient std dev = 0.025507263 at pt 21 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.48848 # 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 0.708096 -0.720451 -0.658740 2 6 0 0.708098 0.720450 -0.658743 3 6 0 1.840870 1.411413 -0.083867 4 6 0 2.898149 0.719311 0.425758 5 6 0 2.898147 -0.719316 0.425759 6 6 0 1.840866 -1.411416 -0.083864 7 6 0 -0.480584 -1.386923 -0.974160 8 6 0 -0.480579 1.386925 -0.974166 9 1 0 1.824595 2.500685 -0.082003 10 1 0 3.761266 1.233143 0.847431 11 1 0 3.761263 -1.233150 0.847432 12 1 0 1.824588 -2.500688 -0.081998 13 1 0 -1.102874 -1.107443 -1.820744 14 1 0 -1.102871 1.107444 -1.820747 15 16 0 -1.743287 -0.000001 0.324604 16 8 0 -1.381325 0.000012 1.708630 17 8 0 -3.076158 -0.000004 -0.195767 18 1 0 -0.595011 -2.436637 -0.726797 19 1 0 -0.595003 2.436640 -0.726806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440901 0.000000 3 C 2.481633 1.446058 0.000000 4 C 2.836439 2.443863 1.362558 0.000000 5 C 2.443863 2.836439 2.432603 1.438626 0.000000 6 C 1.446058 2.481633 2.822829 2.432603 1.362558 7 C 1.398797 2.439974 3.743321 4.220406 3.717701 8 C 2.439974 1.398797 2.486434 3.717701 4.220407 9 H 3.457588 2.179089 1.089395 2.140942 3.432017 10 H 3.925166 3.442854 2.141732 1.089404 2.175977 11 H 3.442854 3.925166 3.398373 2.175977 1.089404 12 H 2.179089 3.457588 3.912135 3.432017 2.140942 13 H 2.186236 2.823307 4.245822 4.938824 4.604953 14 H 2.823307 2.186236 3.431437 4.604954 4.938825 15 S 2.737754 2.737757 3.873645 4.697933 4.697932 16 O 3.238701 3.238699 3.948118 4.525157 4.525160 17 O 3.879944 3.879948 5.116814 6.049467 6.049465 18 H 2.155925 3.416127 4.599388 4.846706 4.059524 19 H 3.416127 2.155925 2.719915 4.059524 4.846707 6 7 8 9 10 6 C 0.000000 7 C 2.486435 0.000000 8 C 3.743322 2.773848 0.000000 9 H 3.912135 4.606874 2.711133 0.000000 10 H 3.398373 5.308128 4.618994 2.494234 0.000000 11 H 2.141732 4.618994 5.308129 4.307674 2.466293 12 H 1.089395 2.711133 4.606874 5.001373 4.307674 13 H 3.431436 1.087225 2.706625 4.961036 6.021408 14 H 4.245822 2.706624 1.087225 3.678914 5.549306 15 S 3.873641 2.281394 2.281403 4.375905 5.665165 16 O 3.948123 3.151552 3.151550 4.442708 5.358032 17 O 5.116808 3.044083 3.044094 5.503069 7.025615 18 H 2.719915 1.084519 3.833264 5.536010 5.909537 19 H 4.599388 3.833264 1.084519 2.504860 4.785781 11 12 13 14 15 11 H 0.000000 12 H 2.494234 0.000000 13 H 5.549305 3.678913 0.000000 14 H 6.021408 4.961036 2.214887 0.000000 15 S 5.665164 4.375899 2.497815 2.497818 0.000000 16 O 5.358036 4.442715 3.709511 3.709507 1.430575 17 O 7.025612 5.503060 2.785825 2.785832 1.430849 18 H 4.785781 2.504861 1.794826 3.743682 2.891571 19 H 5.909538 5.536010 3.743683 1.794826 2.891581 16 17 18 19 16 O 0.000000 17 O 2.549350 0.000000 18 H 3.533674 3.517849 0.000000 19 H 3.533668 3.517865 4.873278 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511190 0.7063136 0.6588655 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5412086415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= -0.000011 0.000000 0.000016 Rot= 1.000000 0.000000 0.000025 0.000000 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) = 0.611637209431E-03 A.U. after 17 cycles NFock= 16 Conv=0.62D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.36D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-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 0.003433299 0.003028057 0.002537659 2 6 0.003433276 -0.003028090 0.002537695 3 6 -0.001728027 -0.000671117 -0.001963573 4 6 0.000842568 -0.001954288 -0.000063500 5 6 0.000842574 0.001954290 -0.000063481 6 6 -0.001728007 0.000671113 -0.001963560 7 6 -0.013390388 0.008524643 0.011340211 8 6 -0.013390537 -0.008524769 0.011340222 9 1 -0.000077697 -0.000073169 -0.000057471 10 1 -0.000066501 0.000036094 0.000006917 11 1 -0.000066503 -0.000036093 0.000006923 12 1 -0.000077696 0.000073169 -0.000057465 13 1 0.001153417 -0.000664359 -0.000858203 14 1 0.001153433 0.000664332 -0.000858228 15 16 0.019845627 0.000000518 -0.021289038 16 8 -0.001179016 -0.000000282 -0.004802969 17 8 0.002718835 -0.000000032 0.001877574 18 1 -0.000859311 0.000735370 0.001165136 19 1 -0.000859347 -0.000735387 0.001165149 ------------------------------------------------------------------- Cartesian Forces: Max 0.021289038 RMS 0.005512941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003323 at pt 70 Maximum DWI gradient std dev = 0.010993847 at pt 15 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73273 # 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 0.711631 -0.717344 -0.656047 2 6 0 0.711633 0.717343 -0.656049 3 6 0 1.839124 1.410716 -0.085922 4 6 0 2.899016 0.717270 0.425679 5 6 0 2.899014 -0.717275 0.425680 6 6 0 1.839120 -1.410719 -0.085919 7 6 0 -0.494343 -1.378120 -0.962298 8 6 0 -0.494338 1.378122 -0.962304 9 1 0 1.823691 2.499810 -0.082650 10 1 0 3.760427 1.233640 0.847585 11 1 0 3.760424 -1.233647 0.847586 12 1 0 1.823684 -2.499813 -0.082645 13 1 0 -1.090064 -1.115167 -1.833468 14 1 0 -1.090062 1.115167 -1.833471 15 16 0 -1.735632 -0.000001 0.316383 16 8 0 -1.382197 0.000011 1.704905 17 8 0 -3.074021 -0.000004 -0.194357 18 1 0 -0.605343 -2.427892 -0.712689 19 1 0 -0.605335 2.427894 -0.712698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434687 0.000000 3 C 2.474858 1.441197 0.000000 4 C 2.830707 2.440242 1.366006 0.000000 5 C 2.440242 2.830708 2.431759 1.434545 0.000000 6 C 1.441196 2.474859 2.821435 2.431758 1.366006 7 C 1.408825 2.437034 3.740416 4.222798 3.725329 8 C 2.437034 1.408825 2.492821 3.725329 4.222799 9 H 3.451890 2.177762 1.089208 2.142935 3.429921 10 H 3.919491 3.438404 2.143408 1.089345 2.173961 11 H 3.438404 3.919491 3.399336 2.173961 1.089345 12 H 2.177762 3.451890 3.910561 3.429921 2.142935 13 H 2.188764 2.826751 4.244308 4.937037 4.601610 14 H 2.826751 2.188765 3.423655 4.601611 4.937037 15 S 2.729341 2.729343 3.864047 4.691097 4.691096 16 O 3.236172 3.236169 3.946398 4.525446 4.525448 17 O 3.880579 3.880583 5.112816 6.047817 6.047815 18 H 2.159537 3.410299 4.593818 4.844425 4.062341 19 H 3.410298 2.159537 2.720824 4.062341 4.844426 6 7 8 9 10 6 C 0.000000 7 C 2.492821 0.000000 8 C 3.740416 2.756242 0.000000 9 H 3.910561 4.602761 2.721256 0.000000 10 H 3.399336 5.310371 4.625970 2.493887 0.000000 11 H 2.143408 4.625970 5.310371 4.307549 2.467287 12 H 1.089208 2.721257 4.602761 4.999623 4.307548 13 H 3.423653 1.087642 2.707454 4.962197 6.019320 14 H 4.244308 2.707453 1.087641 3.670500 5.543405 15 S 3.864043 2.252784 2.252793 4.367730 5.657801 16 O 3.946402 3.130735 3.130733 4.440953 5.357557 17 O 5.112810 3.023850 3.023861 5.499921 7.022621 18 H 2.720824 1.084733 3.815805 5.529865 5.907725 19 H 4.593818 3.815805 1.084733 2.510439 4.787547 11 12 13 14 15 11 H 0.000000 12 H 2.493887 0.000000 13 H 5.543404 3.670498 0.000000 14 H 6.019320 4.962196 2.230334 0.000000 15 S 5.657800 4.367725 2.506434 2.506438 0.000000 16 O 5.357561 4.440960 3.721430 3.721427 1.432798 17 O 7.022618 5.499912 2.804702 2.804709 1.432529 18 H 4.787547 2.510439 1.792860 3.747582 2.869007 19 H 5.907726 5.529865 3.747582 1.792859 2.869016 16 17 18 19 16 O 0.000000 17 O 2.543514 0.000000 18 H 3.513257 3.501096 0.000000 19 H 3.513251 3.501111 4.855786 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662395 0.7079184 0.6602011 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8029602934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 0.000028 0.000000 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) = -0.246218148072E-02 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.56D-08 Max=8.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004654139 0.003723195 0.003771625 2 6 0.004654117 -0.003723235 0.003771654 3 6 -0.002408349 -0.000908267 -0.002885582 4 6 0.001249679 -0.002830592 -0.000104850 5 6 0.001249688 0.002830595 -0.000104835 6 6 -0.002408324 0.000908257 -0.002885569 7 6 -0.018851909 0.012191905 0.016051792 8 6 -0.018852068 -0.012192016 0.016051784 9 1 -0.000104430 -0.000098879 -0.000068594 10 1 -0.000100992 0.000058301 0.000024715 11 1 -0.000100992 -0.000058299 0.000024722 12 1 -0.000104428 0.000098879 -0.000068588 13 1 0.001600890 -0.000976600 -0.001203135 14 1 0.001600909 0.000976570 -0.001203171 15 16 0.027733059 0.000000550 -0.029875895 16 8 -0.001501677 -0.000000320 -0.006935230 17 8 0.004041040 -0.000000024 0.002482173 18 1 -0.001175155 0.001011855 0.001578482 19 1 -0.001175197 -0.001011874 0.001578503 ------------------------------------------------------------------- Cartesian Forces: Max 0.029875895 RMS 0.007753107 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002981 at pt 13 Maximum DWI gradient std dev = 0.007490759 at pt 12 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.97701 # 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 0.715011 -0.714709 -0.653192 2 6 0 0.715013 0.714708 -0.653194 3 6 0 1.837367 1.410072 -0.088072 4 6 0 2.899946 0.715173 0.425587 5 6 0 2.899944 -0.715178 0.425588 6 6 0 1.837363 -1.410076 -0.088069 7 6 0 -0.508138 -1.369178 -0.950400 8 6 0 -0.508133 1.369180 -0.950406 9 1 0 1.822849 2.498997 -0.083199 10 1 0 3.759528 1.234181 0.847845 11 1 0 3.759525 -1.234188 0.847847 12 1 0 1.822842 -2.499000 -0.083194 13 1 0 -1.077026 -1.123479 -1.845013 14 1 0 -1.077024 1.123479 -1.845016 15 16 0 -1.728018 0.000000 0.308159 16 8 0 -1.382973 0.000011 1.701020 17 8 0 -3.071735 -0.000004 -0.193039 18 1 0 -0.615530 -2.419211 -0.699011 19 1 0 -0.615523 2.419214 -0.699020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429418 0.000000 3 C 2.468550 1.436166 0.000000 4 C 2.825291 2.436740 1.369600 0.000000 5 C 2.436740 2.825291 2.430968 1.430351 0.000000 6 C 1.436166 2.468551 2.820148 2.430968 1.369600 7 C 1.418716 2.434546 3.737544 4.225269 3.733106 8 C 2.434546 1.418716 2.499332 3.733106 4.225269 9 H 3.446753 2.176208 1.089032 2.145001 3.427816 10 H 3.914125 3.433955 2.145130 1.089290 2.171909 11 H 3.433954 3.914125 3.400404 2.171909 1.089290 12 H 2.176208 3.446753 3.909103 3.427816 2.145001 13 H 2.190645 2.830330 4.242571 4.934832 4.597676 14 H 2.830330 2.190645 3.415064 4.597677 4.934833 15 S 2.720918 2.720921 3.854514 4.684369 4.684368 16 O 3.233369 3.233367 3.944580 4.525658 4.525660 17 O 3.880977 3.880981 5.108680 6.046085 6.046083 18 H 2.162815 3.404981 4.588395 4.842278 4.065343 19 H 3.404981 2.162814 2.721818 4.065343 4.842279 6 7 8 9 10 6 C 0.000000 7 C 2.499332 0.000000 8 C 3.737544 2.738358 0.000000 9 H 3.909103 4.598730 2.731668 0.000000 10 H 3.400404 5.312640 4.633019 2.493457 0.000000 11 H 2.145130 4.633019 5.312640 4.307462 2.468369 12 H 1.089032 2.731668 4.598730 4.997997 4.307462 13 H 3.415063 1.088271 2.708747 4.963426 6.016835 14 H 4.242571 2.708746 1.088270 3.661326 5.536785 15 S 3.854510 2.224124 2.224132 4.359679 5.650454 16 O 3.944585 3.109669 3.109667 4.439106 5.356902 17 O 5.108675 3.003375 3.003386 5.496728 7.019459 18 H 2.721818 1.085034 3.798242 5.523920 5.906029 19 H 4.588395 3.798242 1.085034 2.516199 4.789380 11 12 13 14 15 11 H 0.000000 12 H 2.493457 0.000000 13 H 5.536784 3.661325 0.000000 14 H 6.016835 4.963425 2.246957 0.000000 15 S 5.650452 4.359674 2.514388 2.514391 0.000000 16 O 5.356906 4.439113 3.732316 3.732312 1.434962 17 O 7.019456 5.496719 2.823132 2.823139 1.434146 18 H 4.789380 2.516199 1.790313 3.751927 2.846859 19 H 5.906030 5.523920 3.751927 1.790313 2.846868 16 17 18 19 16 O 0.000000 17 O 2.537592 0.000000 18 H 3.493101 3.484467 0.000000 19 H 3.493095 3.484482 4.838426 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815158 0.7095368 0.6615238 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0689097094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 0.000028 0.000000 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) = -0.651076193537E-02 A.U. after 17 cycles NFock= 16 Conv=0.79D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.82D-08 Max=8.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.41D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.65D-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 0.005337923 0.003810301 0.004953222 2 6 0.005337910 -0.003810339 0.004953241 3 6 -0.002924158 -0.001034010 -0.003702609 4 6 0.001613405 -0.003529608 -0.000191033 5 6 0.001613419 0.003529608 -0.000191018 6 6 -0.002924125 0.001033998 -0.003702593 7 6 -0.023426851 0.015505533 0.020252861 8 6 -0.023427042 -0.015505648 0.020252856 9 1 -0.000119183 -0.000112742 -0.000074217 10 1 -0.000132605 0.000081115 0.000043209 11 1 -0.000132608 -0.000081112 0.000043216 12 1 -0.000119181 0.000112740 -0.000074211 13 1 0.001951045 -0.001255408 -0.001364884 14 1 0.001951071 0.001255381 -0.001364927 15 16 0.034574721 0.000000572 -0.037521004 16 8 -0.001650851 -0.000000347 -0.009111741 17 8 0.005418052 -0.000000011 0.002905844 18 1 -0.001470449 0.001259526 0.001946883 19 1 -0.001470495 -0.001259548 0.001946905 ------------------------------------------------------------------- Cartesian Forces: Max 0.037521004 RMS 0.009703739 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005112 at pt 27 Maximum DWI gradient std dev = 0.005920267 at pt 24 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.22128 # 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 0.718029 -0.712633 -0.650200 2 6 0 0.718031 0.712632 -0.650202 3 6 0 1.835670 1.409502 -0.090267 4 6 0 2.900902 0.713109 0.425450 5 6 0 2.900900 -0.713114 0.425451 6 6 0 1.835666 -1.409505 -0.090264 7 6 0 -0.521829 -1.360047 -0.938373 8 6 0 -0.521824 1.360049 -0.938380 9 1 0 1.822090 2.498271 -0.083686 10 1 0 3.758591 1.234771 0.848170 11 1 0 3.758588 -1.234777 0.848172 12 1 0 1.822083 -2.498274 -0.083681 13 1 0 -1.064211 -1.132075 -1.854914 14 1 0 -1.064208 1.132074 -1.854918 15 16 0 -1.720399 0.000000 0.299859 16 8 0 -1.383646 0.000011 1.696888 17 8 0 -3.069263 -0.000004 -0.191805 18 1 0 -0.625872 -2.410449 -0.685354 19 1 0 -0.625865 2.410452 -0.685362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425265 0.000000 3 C 2.462946 1.431179 0.000000 4 C 2.820407 2.433506 1.373188 0.000000 5 C 2.433505 2.820407 2.430263 1.426224 0.000000 6 C 1.431178 2.462946 2.819007 2.430263 1.373188 7 C 1.428089 2.432343 3.734634 4.227656 3.740803 8 C 2.432343 1.428088 2.505897 3.740803 4.227656 9 H 3.442353 2.174487 1.088873 2.147057 3.425791 10 H 3.909285 3.429687 2.146816 1.089245 2.169927 11 H 3.429686 3.909285 3.401542 2.169927 1.089245 12 H 2.174486 3.442353 3.907805 3.425791 2.147057 13 H 2.191723 2.833842 4.240625 4.932229 4.593223 14 H 2.833842 2.191723 3.405915 4.593224 4.932229 15 S 2.712267 2.712269 3.845065 4.677683 4.677682 16 O 3.230128 3.230125 3.942662 4.525750 4.525752 17 O 3.880922 3.880925 5.104448 6.044204 6.044202 18 H 2.165615 3.400140 4.583159 4.840314 4.068532 19 H 3.400139 2.165614 2.723086 4.068533 4.840314 6 7 8 9 10 6 C 0.000000 7 C 2.505897 0.000000 8 C 3.734634 2.720096 0.000000 9 H 3.907805 4.594678 2.742258 0.000000 10 H 3.401542 5.314773 4.639979 2.492955 0.000000 11 H 2.146816 4.639979 5.314773 4.307439 2.469548 12 H 1.088873 2.742258 4.594678 4.996545 4.307439 13 H 3.405913 1.089127 2.710148 4.964614 6.013987 14 H 4.240625 2.710147 1.089126 3.651640 5.529613 15 S 3.845062 2.195340 2.195348 4.351746 5.643105 16 O 3.942666 3.088218 3.088216 4.437171 5.356076 17 O 5.104443 2.982701 2.982712 5.493488 7.016111 18 H 2.723085 1.085444 3.780411 5.518157 5.904476 19 H 4.583159 3.780410 1.085444 2.522342 4.791388 11 12 13 14 15 11 H 0.000000 12 H 2.492955 0.000000 13 H 5.529612 3.651638 0.000000 14 H 6.013987 4.964613 2.264149 0.000000 15 S 5.643104 4.351741 2.520956 2.520960 0.000000 16 O 5.356080 4.437178 3.741518 3.741515 1.437044 17 O 7.016108 5.493479 2.840379 2.840386 1.435677 18 H 4.791388 2.522342 1.787247 3.756260 2.824694 19 H 5.904477 5.518157 3.756261 1.787247 2.824703 16 17 18 19 16 O 0.000000 17 O 2.531495 0.000000 18 H 3.472696 3.467563 0.000000 19 H 3.472690 3.467578 4.820901 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0970672 0.7111994 0.6628452 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3439704276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 0.000026 0.000000 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) = -0.113481922739E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.32D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=8.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005337426 0.003364549 0.005966503 2 6 0.005337416 -0.003364588 0.005966515 3 6 -0.003193651 -0.001030115 -0.004305915 4 6 0.001875229 -0.003932284 -0.000336823 5 6 0.001875245 0.003932285 -0.000336809 6 6 -0.003193617 0.001030098 -0.004305896 7 6 -0.026659096 0.018193668 0.023646045 8 6 -0.026659325 -0.018193799 0.023646050 9 1 -0.000120070 -0.000113041 -0.000077604 10 1 -0.000156592 0.000101690 0.000057225 11 1 -0.000156592 -0.000101687 0.000057232 12 1 -0.000120067 0.000113040 -0.000077598 13 1 0.002146970 -0.001456944 -0.001319630 14 1 0.002147001 0.001456918 -0.001319678 15 16 0.039879210 0.000000603 -0.043707917 16 8 -0.001614082 -0.000000371 -0.011201046 17 8 0.006740722 0.000000002 0.003124341 18 1 -0.001733039 0.001465313 0.002262489 19 1 -0.001733089 -0.001465337 0.002262516 ------------------------------------------------------------------- Cartesian Forces: Max 0.043707917 RMS 0.011217120 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005481 at pt 28 Maximum DWI gradient std dev = 0.004699940 at pt 24 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.46556 # 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 0.720571 -0.711100 -0.647078 2 6 0 0.720573 0.711099 -0.647081 3 6 0 1.834079 1.409022 -0.092468 4 6 0 2.901857 0.711141 0.425242 5 6 0 2.901855 -0.711147 0.425243 6 6 0 1.834074 -1.409025 -0.092465 7 6 0 -0.535319 -1.350732 -0.926173 8 6 0 -0.535314 1.350734 -0.926180 9 1 0 1.821436 2.497651 -0.084144 10 1 0 3.757639 1.235404 0.848522 11 1 0 3.757636 -1.235411 0.848523 12 1 0 1.821429 -2.497654 -0.084139 13 1 0 -1.051991 -1.140729 -1.862894 14 1 0 -1.051989 1.140729 -1.862898 15 16 0 -1.712759 0.000000 0.291443 16 8 0 -1.384203 0.000011 1.692455 17 8 0 -3.066589 -0.000004 -0.190656 18 1 0 -0.636533 -2.401537 -0.671462 19 1 0 -0.636526 2.401539 -0.671470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422199 0.000000 3 C 2.458131 1.426390 0.000000 4 C 2.816141 2.430612 1.376667 0.000000 5 C 2.430612 2.816142 2.429668 1.422288 0.000000 6 C 1.426389 2.458132 2.818047 2.429668 1.376667 7 C 1.436761 2.430289 3.731669 4.229873 3.748275 8 C 2.430289 1.436760 2.512468 3.748275 4.229873 9 H 3.438733 2.172686 1.088734 2.149046 3.423910 10 H 3.905058 3.425711 2.148415 1.089211 2.168084 11 H 3.425710 3.905059 3.402728 2.168084 1.089210 12 H 2.172686 3.438733 3.906705 3.423910 2.149046 13 H 2.191977 2.837156 4.238519 4.929291 4.588356 14 H 2.837156 2.191978 3.396437 4.588357 4.929291 15 S 2.703253 2.703256 3.835725 4.671007 4.671006 16 O 3.226324 3.226322 3.940634 4.525688 4.525690 17 O 3.880278 3.880282 5.100151 6.042136 6.042134 18 H 2.167926 3.395708 4.578156 4.838567 4.071900 19 H 3.395708 2.167926 2.724743 4.071901 4.838568 6 7 8 9 10 6 C 0.000000 7 C 2.512468 0.000000 8 C 3.731669 2.701466 0.000000 9 H 3.906705 4.590573 2.752946 0.000000 10 H 3.402728 5.316684 4.646752 2.492391 0.000000 11 H 2.148415 4.646752 5.316684 4.307492 2.470815 12 H 1.088734 2.752946 4.590573 4.995305 4.307492 13 H 3.396436 1.090182 2.711416 4.965717 6.010851 14 H 4.238518 2.711416 1.090181 3.641672 5.522071 15 S 3.835722 2.166433 2.166440 4.343945 5.635762 16 O 3.940639 3.066322 3.066319 4.435159 5.355087 17 O 5.100145 2.961888 2.961899 5.490211 7.012575 18 H 2.724742 1.085962 3.762269 5.512586 5.903087 19 H 4.578156 3.762268 1.085962 2.528986 4.793634 11 12 13 14 15 11 H 0.000000 12 H 2.492391 0.000000 13 H 5.522070 3.641670 0.000000 14 H 6.010851 4.965717 2.281458 0.000000 15 S 5.635760 4.343941 2.525676 2.525681 0.000000 16 O 5.355091 4.435166 3.748621 3.748618 1.439022 17 O 7.012572 5.490202 2.855912 2.855920 1.437106 18 H 4.793634 2.528985 1.783747 3.760289 2.802289 19 H 5.903088 5.512586 3.760289 1.783747 2.802297 16 17 18 19 16 O 0.000000 17 O 2.525179 0.000000 18 H 3.451745 3.450175 0.000000 19 H 3.451739 3.450188 4.803077 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129621 0.7129239 0.6641710 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6309506555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000000 0.000000 0.000117 Rot= 1.000000 0.000000 0.000021 0.000000 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) = -0.167558938437E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.12D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=6.00D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.94D-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 0.004760754 0.002626282 0.006789841 2 6 0.004760748 -0.002626316 0.006789848 3 6 -0.003234558 -0.000913370 -0.004675465 4 6 0.002022275 -0.004040560 -0.000539354 5 6 0.002022300 0.004040555 -0.000539339 6 6 -0.003234520 0.000913357 -0.004675438 7 6 -0.028551589 0.020152999 0.026176775 8 6 -0.028551858 -0.020153153 0.026176806 9 1 -0.000109157 -0.000101959 -0.000081722 10 1 -0.000171431 0.000118001 0.000063799 11 1 -0.000171434 -0.000117996 0.000063804 12 1 -0.000109154 0.000101954 -0.000081715 13 1 0.002184248 -0.001573330 -0.001110095 14 1 0.002184284 0.001573311 -0.001110141 15 16 0.043582793 0.000000613 -0.048330013 16 8 -0.001409326 -0.000000382 -0.013112302 17 8 0.007931795 0.000000022 0.003146658 18 1 -0.001953060 0.001622374 0.002524015 19 1 -0.001953112 -0.001622401 0.002524038 ------------------------------------------------------------------- Cartesian Forces: Max 0.048330013 RMS 0.012281012 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004987 at pt 29 Maximum DWI gradient std dev = 0.003792508 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70983 # 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 0.722583 -0.710042 -0.643821 2 6 0 0.722585 0.710041 -0.643824 3 6 0 1.832612 1.408645 -0.094648 4 6 0 2.902794 0.709308 0.424944 5 6 0 2.902792 -0.709313 0.424945 6 6 0 1.832608 -1.408648 -0.094645 7 6 0 -0.548545 -1.341275 -0.913784 8 6 0 -0.548540 1.341277 -0.913790 9 1 0 1.820902 2.497151 -0.084603 10 1 0 3.756691 1.236072 0.848864 11 1 0 3.756688 -1.236078 0.848866 12 1 0 1.820895 -2.497154 -0.084598 13 1 0 -1.040657 -1.149294 -1.868830 14 1 0 -1.040654 1.149293 -1.868834 15 16 0 -1.705098 0.000000 0.282898 16 8 0 -1.384631 0.000011 1.687687 17 8 0 -3.063705 -0.000004 -0.189603 18 1 0 -0.647581 -2.392464 -0.657177 19 1 0 -0.647574 2.392466 -0.657186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420083 0.000000 3 C 2.454097 1.421901 0.000000 4 C 2.812497 2.428081 1.379977 0.000000 5 C 2.428081 2.812497 2.429200 1.418621 0.000000 6 C 1.421901 2.454097 2.817293 2.429199 1.379977 7 C 1.444680 2.428281 3.728666 4.231882 3.755436 8 C 2.428280 1.444679 2.519011 3.755436 4.231882 9 H 3.435858 2.170896 1.088615 2.150932 3.422212 10 H 3.901446 3.422079 2.149902 1.089187 2.166419 11 H 3.422079 3.901447 3.403946 2.166419 1.089187 12 H 2.170896 3.435858 3.905830 3.422212 2.150932 13 H 2.191484 2.840210 4.236325 4.926115 4.583207 14 H 2.840210 2.191485 3.386836 4.583208 4.926116 15 S 2.693807 2.693810 3.826514 4.664329 4.664328 16 O 3.221871 3.221869 3.938480 4.525443 4.525445 17 O 3.878975 3.878978 5.095806 6.039860 6.039858 18 H 2.169809 3.391618 4.573426 4.837059 4.075431 19 H 3.391617 2.169808 2.726844 4.075431 4.837060 6 7 8 9 10 6 C 0.000000 7 C 2.519011 0.000000 8 C 3.728666 2.682552 0.000000 9 H 3.905830 4.586429 2.763667 0.000000 10 H 3.403946 5.318336 4.653282 2.491778 0.000000 11 H 2.149902 4.653282 5.318337 4.307625 2.472150 12 H 1.088615 2.763667 4.586429 4.994305 4.307625 13 H 3.386835 1.091396 2.712420 4.966745 6.007527 14 H 4.236325 2.712420 1.091395 3.631626 5.514339 15 S 3.826511 2.137447 2.137454 4.336300 5.628439 16 O 3.938484 3.043968 3.043966 4.433076 5.353939 17 O 5.095800 2.940999 2.941010 5.486912 7.008859 18 H 2.726843 1.086579 3.743859 5.507230 5.901868 19 H 4.573426 3.743858 1.086579 2.536175 4.796143 11 12 13 14 15 11 H 0.000000 12 H 2.491778 0.000000 13 H 5.514338 3.631625 0.000000 14 H 6.007528 4.966744 2.298587 0.000000 15 S 5.628438 4.336295 2.528298 2.528302 0.000000 16 O 5.353942 4.433083 3.753403 3.753400 1.440879 17 O 7.008856 5.486903 2.869389 2.869397 1.438427 18 H 4.796142 2.536175 1.779911 3.763863 2.779562 19 H 5.901869 5.507230 3.763863 1.779911 2.779570 16 17 18 19 16 O 0.000000 17 O 2.518633 0.000000 18 H 3.430098 3.432222 0.000000 19 H 3.430091 3.432236 4.784931 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292322 0.7147195 0.6655031 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9311877379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= -0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 0.000016 0.000000 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) = -0.225311954761E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-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=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.71D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-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 0.003808236 0.001820991 0.007448512 2 6 0.003808232 -0.001821026 0.007448511 3 6 -0.003109578 -0.000716247 -0.004839239 4 6 0.002066103 -0.003915339 -0.000787649 5 6 0.002066125 0.003915338 -0.000787635 6 6 -0.003109537 0.000716226 -0.004839212 7 6 -0.029307988 0.021371958 0.027902299 8 6 -0.029308302 -0.021372143 0.027902360 9 1 -0.000090197 -0.000083062 -0.000088605 10 1 -0.000177267 0.000129044 0.000061820 11 1 -0.000177268 -0.000129041 0.000061828 12 1 -0.000090195 0.000083060 -0.000088598 13 1 0.002087907 -0.001617173 -0.000798955 14 1 0.002087943 0.001617153 -0.000799003 15 16 0.045812775 0.000000640 -0.051466159 16 8 -0.001062946 -0.000000390 -0.014786422 17 8 0.008942593 0.000000037 0.002990382 18 1 -0.002123291 0.001728396 0.002732869 19 1 -0.002123347 -0.001728421 0.002732897 ------------------------------------------------------------------- Cartesian Forces: Max 0.051466159 RMS 0.012940039 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004355 at pt 67 Maximum DWI gradient std dev = 0.003171364 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95410 # 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 0.724052 -0.709374 -0.640412 2 6 0 0.724054 0.709373 -0.640414 3 6 0 1.831276 1.408379 -0.096791 4 6 0 2.903700 0.707630 0.424538 5 6 0 2.903699 -0.707636 0.424539 6 6 0 1.831272 -1.408382 -0.096788 7 6 0 -0.561465 -1.331739 -0.901202 8 6 0 -0.561460 1.331741 -0.901208 9 1 0 1.820495 2.496777 -0.085094 10 1 0 3.755765 1.236761 0.849162 11 1 0 3.755762 -1.236768 0.849164 12 1 0 1.820488 -2.496780 -0.085089 13 1 0 -1.030420 -1.157688 -1.872717 14 1 0 -1.030417 1.157687 -1.872721 15 16 0 -1.697426 0.000000 0.274225 16 8 0 -1.384910 0.000011 1.682565 17 8 0 -3.060614 -0.000004 -0.188663 18 1 0 -0.659023 -2.383255 -0.642397 19 1 0 -0.659016 2.383257 -0.642405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418747 0.000000 3 C 2.450785 1.417771 0.000000 4 C 2.809428 2.425899 1.383086 0.000000 5 C 2.425899 2.809429 2.428867 1.415266 0.000000 6 C 1.417771 2.450785 2.816761 2.428866 1.383086 7 C 1.451862 2.426253 3.725658 4.233673 3.762240 8 C 2.426253 1.451861 2.525499 3.762241 4.233673 9 H 3.433652 2.169188 1.088514 2.152697 3.420718 10 H 3.898404 3.418808 2.151264 1.089173 2.164948 11 H 3.418808 3.898405 3.405184 2.164948 1.089173 12 H 2.169188 3.433653 3.905191 3.420718 2.152697 13 H 2.190373 2.843002 4.234137 4.922814 4.577906 14 H 2.843002 2.190373 3.377286 4.577907 4.922814 15 S 2.683902 2.683904 3.817449 4.657650 4.657649 16 O 3.216701 3.216699 3.936172 4.524990 4.524992 17 O 3.876981 3.876985 5.091421 6.037368 6.037366 18 H 2.171354 3.387809 4.569000 4.835796 4.079098 19 H 3.387809 2.171354 2.729402 4.079098 4.835796 6 7 8 9 10 6 C 0.000000 7 C 2.525499 0.000000 8 C 3.725658 2.663479 0.000000 9 H 3.905191 4.582281 2.774358 0.000000 10 H 3.405184 5.319722 4.659533 2.491133 0.000000 11 H 2.151264 4.659533 5.319722 4.307836 2.473529 12 H 1.088514 2.774358 4.582281 4.993557 4.307836 13 H 3.377285 1.092728 2.713117 4.967738 6.004130 14 H 4.234136 2.713117 1.092727 3.621667 5.506581 15 S 3.817447 2.108451 2.108458 4.328831 5.621159 16 O 3.936177 3.021170 3.021168 4.430923 5.352630 17 O 5.091416 2.920098 2.920109 5.483600 7.004976 18 H 2.729402 1.087283 3.725278 5.502118 5.900815 19 H 4.569000 3.725277 1.087283 2.543907 4.798908 11 12 13 14 15 11 H 0.000000 12 H 2.491133 0.000000 13 H 5.506580 3.621665 0.000000 14 H 6.004130 4.967738 2.315375 0.000000 15 S 5.621157 4.328826 2.528734 2.528738 0.000000 16 O 5.352633 4.430930 3.755789 3.755787 1.442598 17 O 7.004973 5.483592 2.880617 2.880625 1.439634 18 H 4.798907 2.543906 1.775848 3.766948 2.756516 19 H 5.900816 5.502118 3.766948 1.775848 2.756523 16 17 18 19 16 O 0.000000 17 O 2.511868 0.000000 18 H 3.407685 3.413708 0.000000 19 H 3.407678 3.413721 4.766512 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1458850 0.7165910 0.6668413 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2450943399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= -0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 0.000009 0.000000 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) = -0.285012297793E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.44D-09 Max=8.27D-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 0.002666863 0.001091485 0.007977037 2 6 0.002666855 -0.001091523 0.007977027 3 6 -0.002884828 -0.000473177 -0.004838829 4 6 0.002025682 -0.003628914 -0.001069326 5 6 0.002025695 0.003628914 -0.001069312 6 6 -0.002884782 0.000473152 -0.004838799 7 6 -0.029159672 0.021878729 0.028906994 8 6 -0.029160031 -0.021878949 0.028907085 9 1 -0.000067008 -0.000059801 -0.000099399 10 1 -0.000175241 0.000134475 0.000051085 11 1 -0.000175240 -0.000134473 0.000051093 12 1 -0.000067005 0.000059801 -0.000099392 13 1 0.001893085 -0.001608250 -0.000442845 14 1 0.001893119 0.001608229 -0.000442888 15 16 0.046738256 0.000000672 -0.053242010 16 8 -0.000600666 -0.000000395 -0.016183421 17 8 0.009743673 0.000000050 0.002672717 18 1 -0.002239349 0.001783706 0.002891578 19 1 -0.002239405 -0.001783731 0.002891608 ------------------------------------------------------------------- Cartesian Forces: Max 0.053242010 RMS 0.013247529 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003762 at pt 67 Maximum DWI gradient std dev = 0.002670848 at pt 47 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.19837 # 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 0.724989 -0.709009 -0.636825 2 6 0 0.724991 0.709008 -0.636827 3 6 0 1.830063 1.408226 -0.098886 4 6 0 2.904566 0.706117 0.424007 5 6 0 2.904564 -0.706122 0.424008 6 6 0 1.830059 -1.408229 -0.098883 7 6 0 -0.574053 -1.322201 -0.888429 8 6 0 -0.574048 1.322202 -0.888435 9 1 0 1.820214 2.496530 -0.085649 10 1 0 3.754874 1.237459 0.849379 11 1 0 3.754871 -1.237466 0.849381 12 1 0 1.820207 -2.496534 -0.085644 13 1 0 -1.021417 -1.165892 -1.874623 14 1 0 -1.021414 1.165892 -1.874628 15 16 0 -1.689761 0.000000 0.265433 16 8 0 -1.385019 0.000011 1.677074 17 8 0 -3.057322 -0.000004 -0.187859 18 1 0 -0.670831 -2.373955 -0.627039 19 1 0 -0.670824 2.373957 -0.627047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418017 0.000000 3 C 2.448112 1.414026 0.000000 4 C 2.806867 2.424031 1.385977 0.000000 5 C 2.424031 2.806868 2.428671 1.412239 0.000000 6 C 1.414026 2.448112 2.816455 2.428670 1.385977 7 C 1.458361 2.424175 3.722684 4.235251 3.768663 8 C 2.424175 1.458361 2.531904 3.768663 4.235251 9 H 3.432025 2.167614 1.088430 2.154333 3.419437 10 H 3.895863 3.415884 2.152503 1.089169 2.163672 11 H 3.415884 3.895863 3.406432 2.163672 1.089169 12 H 2.167613 3.432025 3.904794 3.419437 2.154333 13 H 2.188795 2.845581 4.232052 4.919499 4.572573 14 H 2.845581 2.188795 3.367923 4.572574 4.919499 15 S 2.673533 2.673535 3.808541 4.650977 4.650976 16 O 3.210758 3.210756 3.933682 4.524301 4.524303 17 O 3.874291 3.874294 5.086999 6.034658 6.034656 18 H 2.172660 3.384239 4.564899 4.834770 4.082868 19 H 3.384238 2.172660 2.732403 4.082869 4.834771 6 7 8 9 10 6 C 0.000000 7 C 2.531904 0.000000 8 C 3.722684 2.644403 0.000000 9 H 3.904794 4.578174 2.784960 0.000000 10 H 3.406432 5.320850 4.665485 2.490472 0.000000 11 H 2.152503 4.665485 5.320850 4.308121 2.474925 12 H 1.088430 2.784960 4.578174 4.993064 4.308121 13 H 3.367922 1.094142 2.713544 4.968766 6.000771 14 H 4.232052 2.713544 1.094141 3.611910 5.498933 15 S 3.808539 2.079524 2.079530 4.321556 5.613942 16 O 3.933686 2.997952 2.997950 4.428693 5.351155 17 O 5.086993 2.899246 2.899256 5.480282 7.000942 18 H 2.732402 1.088062 3.706653 5.497275 5.899914 19 H 4.564899 3.706652 1.088061 2.552138 4.801903 11 12 13 14 15 11 H 0.000000 12 H 2.490472 0.000000 13 H 5.498932 3.611909 0.000000 14 H 6.000771 4.968766 2.331784 0.000000 15 S 5.613941 4.321552 2.527020 2.527024 0.000000 16 O 5.351158 4.428699 3.755807 3.755805 1.444160 17 O 7.000939 5.480273 2.889528 2.889537 1.440728 18 H 4.801902 2.552137 1.771664 3.769602 2.733201 19 H 5.899915 5.497275 3.769601 1.771664 2.733207 16 17 18 19 16 O 0.000000 17 O 2.504910 0.000000 18 H 3.384481 3.394681 0.000000 19 H 3.384474 3.394694 4.747912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629117 0.7185410 0.6681838 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5725193286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= -0.000082 0.000000 0.000276 Rot= 1.000000 0.000000 0.000002 0.000000 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) = -0.345205229730E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.04D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.66D-09 Max=7.93D-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 0.001476228 0.000502888 0.008403128 2 6 0.001476204 -0.000502925 0.008403125 3 6 -0.002612873 -0.000213874 -0.004713101 4 6 0.001919546 -0.003244223 -0.001373228 5 6 0.001919564 0.003244226 -0.001373209 6 6 -0.002612826 0.000213846 -0.004713063 7 6 -0.028300736 0.021715352 0.029268313 8 6 -0.028301129 -0.021715605 0.029268438 9 1 -0.000042767 -0.000035023 -0.000114541 10 1 -0.000166691 0.000134462 0.000031784 11 1 -0.000166690 -0.000134458 0.000031790 12 1 -0.000042763 0.000035021 -0.000114533 13 1 0.001634935 -0.001566464 -0.000084650 14 1 0.001634966 0.001566444 -0.000084686 15 16 0.046511964 0.000000687 -0.053776883 16 8 -0.000045758 -0.000000391 -0.017274132 17 8 0.010317513 0.000000067 0.002209222 18 1 -0.002299317 0.001790148 0.003003098 19 1 -0.002299371 -0.001790175 0.003003125 ------------------------------------------------------------------- Cartesian Forces: Max 0.053776883 RMS 0.013248765 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003280 at pt 67 Maximum DWI gradient std dev = 0.002284637 at pt 47 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.44264 # 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 0.725411 -0.708872 -0.633024 2 6 0 0.725413 0.708871 -0.633026 3 6 0 1.828960 1.408185 -0.100929 4 6 0 2.905384 0.704769 0.423331 5 6 0 2.905382 -0.704774 0.423332 6 6 0 1.828956 -1.408189 -0.100926 7 6 0 -0.586290 -1.312749 -0.875468 8 6 0 -0.586285 1.312751 -0.875475 9 1 0 1.820053 2.496410 -0.086302 10 1 0 3.754031 1.238153 0.849476 11 1 0 3.754028 -1.238159 0.849477 12 1 0 1.820046 -2.496413 -0.086297 13 1 0 -1.013724 -1.173948 -1.874663 14 1 0 -1.013721 1.173947 -1.874668 15 16 0 -1.682123 0.000000 0.256536 16 8 0 -1.384932 0.000010 1.671205 17 8 0 -3.053836 -0.000004 -0.187221 18 1 0 -0.682956 -2.364622 -0.611019 19 1 0 -0.682950 2.364624 -0.611026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417742 0.000000 3 C 2.445992 1.410668 0.000000 4 C 2.804737 2.422433 1.388644 0.000000 5 C 2.422433 2.804737 2.428607 1.409544 0.000000 6 C 1.410668 2.445992 2.816374 2.428607 1.388644 7 C 1.464243 2.422043 3.719789 4.236632 3.774691 8 C 2.422042 1.464242 2.538196 3.774691 4.236632 9 H 3.430885 2.166204 1.088359 2.155840 3.418369 10 H 3.893745 3.413280 2.153620 1.089174 2.162584 11 H 3.413280 3.893745 3.407682 2.162584 1.089174 12 H 2.166204 3.430886 3.904636 3.418369 2.155840 13 H 2.186906 2.848029 4.230177 4.916276 4.567308 14 H 2.848029 2.186906 3.358847 4.567309 4.916276 15 S 2.662712 2.662714 3.799799 4.644323 4.644322 16 O 3.203987 3.203986 3.930970 4.523349 4.523352 17 O 3.870909 3.870913 5.082533 6.031731 6.031729 18 H 2.173819 3.380879 4.561139 4.833966 4.086704 19 H 3.380879 2.173819 2.735812 4.086705 4.833967 6 7 8 9 10 6 C 0.000000 7 C 2.538196 0.000000 8 C 3.719789 2.625500 0.000000 9 H 3.904636 4.574162 2.795408 0.000000 10 H 3.407682 5.321740 4.671121 2.489812 0.000000 11 H 2.153620 4.671120 5.321741 4.308474 2.476312 12 H 1.088359 2.795408 4.574162 4.992822 4.308474 13 H 3.358846 1.095608 2.713808 4.969915 5.997554 14 H 4.230177 2.713809 1.095607 3.602420 5.491497 15 S 3.799796 2.050755 2.050761 4.314491 5.606815 16 O 3.930974 2.974343 2.974341 4.426373 5.349503 17 O 5.082528 2.878501 2.878510 5.476957 6.996773 18 H 2.735811 1.088905 3.688137 5.492723 5.899143 19 H 4.561139 3.688136 1.088905 2.560806 4.805081 11 12 13 14 15 11 H 0.000000 12 H 2.489812 0.000000 13 H 5.491496 3.602419 0.000000 14 H 5.997554 4.969914 2.347895 0.000000 15 S 5.606814 4.314487 2.523276 2.523281 0.000000 16 O 5.349507 4.426379 3.753553 3.753551 1.445548 17 O 6.996770 5.476948 2.896145 2.896154 1.441706 18 H 4.805080 2.560805 1.767458 3.771961 2.709691 19 H 5.899144 5.492723 3.771960 1.767459 2.709697 16 17 18 19 16 O 0.000000 17 O 2.497796 0.000000 18 H 3.360477 3.375217 0.000000 19 H 3.360470 3.375230 4.729246 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1802923 0.7205715 0.6695281 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9129709162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= -0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 -0.000006 0.000000 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) = -0.404646117162E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.53D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.08D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-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 0.000330019 0.000068822 0.008744212 2 6 0.000329988 -0.000068863 0.008744207 3 6 -0.002330734 0.000038681 -0.004493434 4 6 0.001764186 -0.002810410 -0.001689620 5 6 0.001764204 0.002810415 -0.001689601 6 6 -0.002330683 -0.000038712 -0.004493395 7 6 -0.026877607 0.020926644 0.029047886 8 6 -0.026878032 -0.020926933 0.029048045 9 1 -0.000019773 -0.000010817 -0.000133911 10 1 -0.000152811 0.000129487 0.000004236 11 1 -0.000152810 -0.000129484 0.000004242 12 1 -0.000019769 0.000010816 -0.000133904 13 1 0.001344617 -0.001509131 0.000246183 14 1 0.001344641 0.001509111 0.000246156 15 16 0.045256798 0.000000703 -0.053171132 16 8 0.000580517 -0.000000384 -0.018035282 17 8 0.010653497 0.000000082 0.001614385 18 1 -0.002303096 0.001750325 0.003070350 19 1 -0.002303151 -0.001750352 0.003070376 ------------------------------------------------------------------- Cartesian Forces: Max 0.053171132 RMS 0.012978695 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000961349 Current lowest Hessian eigenvalue = 0.0004005050 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002921 at pt 67 Maximum DWI gradient std dev = 0.001994589 at pt 47 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.68691 # 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 0.725341 -0.708900 -0.628964 2 6 0 0.725343 0.708899 -0.628967 3 6 0 1.827951 1.408255 -0.102920 4 6 0 2.906148 0.703582 0.422488 5 6 0 2.906147 -0.703587 0.422489 6 6 0 1.827947 -1.408258 -0.102917 7 6 0 -0.598161 -1.303486 -0.862319 8 6 0 -0.598157 1.303488 -0.862325 9 1 0 1.820004 2.496411 -0.087093 10 1 0 3.753249 1.238829 0.849403 11 1 0 3.753246 -1.238836 0.849405 12 1 0 1.819997 -2.496414 -0.087087 13 1 0 -1.007364 -1.181952 -1.872967 14 1 0 -1.007360 1.181951 -1.872972 15 16 0 -1.674536 0.000000 0.247550 16 8 0 -1.384619 0.000010 1.664947 17 8 0 -3.050164 -0.000004 -0.186787 18 1 0 -0.695339 -2.355324 -0.594237 19 1 0 -0.695333 2.355325 -0.594245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417798 0.000000 3 C 2.444343 1.407682 0.000000 4 C 2.802959 2.421053 1.391089 0.000000 5 C 2.421053 2.802959 2.428670 1.407169 0.000000 6 C 1.407682 2.444344 2.816512 2.428669 1.391089 7 C 1.469573 2.419878 3.717021 4.237834 3.780315 8 C 2.419877 1.469572 2.544341 3.780316 4.237834 9 H 3.430150 2.164974 1.088300 2.157224 3.417508 10 H 3.891973 3.410956 2.154623 1.089186 2.161671 11 H 3.410956 3.891973 3.408926 2.161671 1.089186 12 H 2.164974 3.430150 3.904709 3.417508 2.157224 13 H 2.184854 2.850461 4.228622 4.913240 4.562183 14 H 2.850460 2.184854 3.350117 4.562184 4.913240 15 S 2.651457 2.651459 3.791230 4.637704 4.637703 16 O 3.196328 3.196326 3.927991 4.522102 4.522104 17 O 3.866845 3.866848 5.078015 6.028591 6.028589 18 H 2.174913 3.377721 4.557730 4.833358 4.090558 19 H 3.377721 2.174913 2.739581 4.090559 4.833358 6 7 8 9 10 6 C 0.000000 7 C 2.544340 0.000000 8 C 3.717021 2.606974 0.000000 9 H 3.904709 4.570308 2.805629 0.000000 10 H 3.408925 5.322418 4.676423 2.489171 0.000000 11 H 2.154623 4.676422 5.322418 4.308888 2.477665 12 H 1.088300 2.805628 4.570308 4.992824 4.308888 13 H 3.350116 1.097099 2.714085 4.971289 5.994574 14 H 4.228622 2.714086 1.097099 3.593210 5.484338 15 S 3.791227 2.022244 2.022250 4.307652 5.599802 16 O 3.927995 2.950372 2.950370 4.423943 5.347661 17 O 5.078009 2.857924 2.857934 5.473625 6.992484 18 H 2.739580 1.089804 3.669907 5.488486 5.898472 19 H 4.557730 3.669906 1.089804 2.569831 4.808386 11 12 13 14 15 11 H 0.000000 12 H 2.489171 0.000000 13 H 5.484337 3.593209 0.000000 14 H 5.994574 4.971288 2.363903 0.000000 15 S 5.599801 4.307648 2.517682 2.517686 0.000000 16 O 5.347664 4.423949 3.749159 3.749157 1.446743 17 O 6.992481 5.473616 2.900558 2.900566 1.442568 18 H 4.808384 2.569830 1.763324 3.774233 2.686072 19 H 5.898473 5.488485 3.774232 1.763324 2.686077 16 17 18 19 16 O 0.000000 17 O 2.490574 0.000000 18 H 3.335659 3.355405 0.000000 19 H 3.335652 3.355418 4.710649 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1979963 0.7226847 0.6708704 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2657201920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= -0.000143 0.000000 0.000375 Rot= 1.000000 0.000000 -0.000014 0.000000 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) = -0.462243793655E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.01D-09 Max=7.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000712845 -0.000224597 0.009008144 2 6 -0.000712890 0.000224552 0.009008147 3 6 -0.002062191 0.000268071 -0.004203391 4 6 0.001574193 -0.002363826 -0.002009861 5 6 0.001574214 0.002363833 -0.002009839 6 6 -0.002062133 -0.000268103 -0.004203346 7 6 -0.024997266 0.019557188 0.028292895 8 6 -0.024997718 -0.019557507 0.028293087 9 1 0.000000524 0.000011404 -0.000156939 10 1 -0.000134547 0.000120191 -0.000031236 11 1 -0.000134545 -0.000120187 -0.000031229 12 1 0.000000529 -0.000011407 -0.000156931 13 1 0.001048162 -0.001450196 0.000530921 14 1 0.001048180 0.001450174 0.000530901 15 16 0.043069261 0.000000709 -0.051508833 16 8 0.001257855 -0.000000372 -0.018446540 17 8 0.010744749 0.000000098 0.000902417 18 1 -0.002251740 0.001667289 0.003095804 19 1 -0.002251792 -0.001667316 0.003095828 ------------------------------------------------------------------- Cartesian Forces: Max 0.051508833 RMS 0.012464347 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002660 at pt 67 Maximum DWI gradient std dev = 0.001786440 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.93118 # 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 0.724794 -0.709045 -0.624589 2 6 0 0.724796 0.709043 -0.624591 3 6 0 1.827014 1.408430 -0.104860 4 6 0 2.906855 0.702547 0.421448 5 6 0 2.906853 -0.702552 0.421449 6 6 0 1.827010 -1.408433 -0.104856 7 6 0 -0.609646 -1.294532 -0.848980 8 6 0 -0.609642 1.294533 -0.848985 9 1 0 1.820059 2.496530 -0.088064 10 1 0 3.752542 1.239477 0.849102 11 1 0 3.752539 -1.239484 0.849104 12 1 0 1.820052 -2.496533 -0.088058 13 1 0 -1.002315 -1.190062 -1.869666 14 1 0 -1.002311 1.190061 -1.869671 15 16 0 -1.667031 0.000001 0.238489 16 8 0 -1.384039 0.000010 1.658284 17 8 0 -3.046316 -0.000004 -0.186607 18 1 0 -0.707911 -2.346138 -0.576565 19 1 0 -0.707906 2.346139 -0.576572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418088 0.000000 3 C 2.443093 1.405043 0.000000 4 C 2.801459 2.419839 1.393315 0.000000 5 C 2.419839 2.801460 2.428847 1.405098 0.000000 6 C 1.405043 2.443094 2.816863 2.428847 1.393315 7 C 1.474407 2.417726 3.714435 4.238878 3.785524 8 C 2.417725 1.474406 2.550291 3.785525 4.238878 9 H 3.429748 2.163925 1.088252 2.158496 3.416848 10 H 3.890471 3.408868 2.155516 1.089206 2.160915 11 H 3.408868 3.890471 3.410153 2.160915 1.089206 12 H 2.163925 3.429748 3.905005 3.416848 2.158496 13 H 2.182773 2.853020 4.227505 4.910476 4.557244 14 H 2.853020 2.182774 3.341755 4.557244 4.910477 15 S 2.639787 2.639789 3.782844 4.631142 4.631142 16 O 3.187702 3.187700 3.924689 4.520519 4.520521 17 O 3.862102 3.862106 5.073432 6.025243 6.025241 18 H 2.176011 3.374772 4.554682 4.832912 4.094378 19 H 3.374771 2.176011 2.743652 4.094379 4.832913 6 7 8 9 10 6 C 0.000000 7 C 2.550291 0.000000 8 C 3.714435 2.589064 0.000000 9 H 3.905005 4.566684 2.815536 0.000000 10 H 3.410153 5.322910 4.681366 2.488565 0.000000 11 H 2.155516 4.681365 5.322910 4.309358 2.478961 12 H 1.088252 2.815535 4.566684 4.993063 4.309358 13 H 3.341754 1.098592 2.714626 4.973013 5.991914 14 H 4.227505 2.714626 1.098592 3.584238 5.477482 15 S 3.782842 1.994108 1.994113 4.301057 5.592936 16 O 3.924693 2.926071 2.926069 4.421378 5.345608 17 O 5.073426 2.837587 2.837596 5.470283 6.988095 18 H 2.743651 1.090753 3.652171 5.484587 5.897865 19 H 4.554682 3.652170 1.090752 2.579121 4.811740 11 12 13 14 15 11 H 0.000000 12 H 2.488565 0.000000 13 H 5.477481 3.584236 0.000000 14 H 5.991914 4.973012 2.380122 0.000000 15 S 5.592935 4.301054 2.510461 2.510465 0.000000 16 O 5.345611 4.421384 3.742782 3.742780 1.447723 17 O 6.988092 5.470274 2.902906 2.902915 1.443306 18 H 4.811739 2.579119 1.759345 3.776704 2.662441 19 H 5.897865 5.484587 3.776703 1.759346 2.662445 16 17 18 19 16 O 0.000000 17 O 2.483301 0.000000 18 H 3.310001 3.335348 0.000000 19 H 3.309994 3.335360 4.692277 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2159813 0.7248843 0.6722058 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6298026137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= -0.000170 0.000000 0.000420 Rot= 1.000000 0.000000 -0.000022 0.000000 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) = -0.517023547024E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001616924 -0.000402914 0.009194848 2 6 -0.001616985 0.000402864 0.009194856 3 6 -0.001821128 0.000463525 -0.003859914 4 6 0.001363043 -0.001930571 -0.002325929 5 6 0.001363065 0.001930580 -0.002325902 6 6 -0.001821062 -0.000463558 -0.003859870 7 6 -0.022739666 0.017653217 0.027041115 8 6 -0.022740131 -0.017653557 0.027041333 9 1 0.000017379 0.000030545 -0.000182663 10 1 -0.000112427 0.000107369 -0.000074228 11 1 -0.000112425 -0.000107365 -0.000074221 12 1 0.000017385 -0.000030548 -0.000182655 13 1 0.000766590 -0.001400150 0.000758715 14 1 0.000766600 0.001400126 0.000758703 15 16 0.040028694 0.000000703 -0.048865892 16 8 0.001965657 -0.000000355 -0.018488682 17 8 0.010586223 0.000000114 0.000088034 18 1 -0.002146921 0.001544442 0.003081166 19 1 -0.002146969 -0.001544469 0.003081186 ------------------------------------------------------------------- Cartesian Forces: Max 0.048865892 RMS 0.011728459 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002476 at pt 29 Maximum DWI gradient std dev = 0.001652286 at pt 71 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.17544 # 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 0.723778 -0.709270 -0.619823 2 6 0 0.723780 0.709269 -0.619825 3 6 0 1.826126 1.408709 -0.106750 4 6 0 2.907501 0.701653 0.420172 5 6 0 2.907499 -0.701659 0.420173 6 6 0 1.826122 -1.408712 -0.106747 7 6 0 -0.620715 -1.286034 -0.835443 8 6 0 -0.620711 1.286035 -0.835449 9 1 0 1.820209 2.496764 -0.089268 10 1 0 3.751931 1.240085 0.848493 11 1 0 3.751928 -1.240091 0.848495 12 1 0 1.820202 -2.496767 -0.089263 13 1 0 -0.998520 -1.198505 -1.864879 14 1 0 -0.998516 1.198504 -1.864884 15 16 0 -1.659648 0.000001 0.229373 16 8 0 -1.383141 0.000010 1.651197 17 8 0 -3.042299 -0.000004 -0.186745 18 1 0 -0.720588 -2.337158 -0.557828 19 1 0 -0.720583 2.337159 -0.557836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418539 0.000000 3 C 2.442181 1.402722 0.000000 4 C 2.800168 2.418737 1.395331 0.000000 5 C 2.418737 2.800168 2.429129 1.403312 0.000000 6 C 1.402721 2.442181 2.817421 2.429129 1.395331 7 C 1.478787 2.415656 3.712097 4.239785 3.790298 8 C 2.415655 1.478787 2.555985 3.790299 4.239785 9 H 3.429621 2.163050 1.088211 2.159666 3.416378 10 H 3.889170 3.406966 2.156304 1.089233 2.160298 11 H 3.406966 3.889170 3.411356 2.160298 1.089233 12 H 2.163050 3.429622 3.905520 3.416378 2.159666 13 H 2.180786 2.855885 4.226962 4.908061 4.552506 14 H 2.855885 2.180786 3.333740 4.552506 4.908061 15 S 2.627722 2.627723 3.774660 4.624670 4.624669 16 O 3.178006 3.178004 3.920996 4.518555 4.518557 17 O 3.856677 3.856680 5.068771 6.021694 6.021692 18 H 2.177167 3.372056 4.552004 4.832586 4.098093 19 H 3.372055 2.177167 2.747949 4.098094 4.832587 6 7 8 9 10 6 C 0.000000 7 C 2.555984 0.000000 8 C 3.712097 2.572070 0.000000 9 H 3.905520 4.563381 2.825020 0.000000 10 H 3.411356 5.323246 4.685911 2.488009 0.000000 11 H 2.156304 4.685911 5.323246 4.309875 2.480176 12 H 1.088211 2.825019 4.563381 4.993531 4.309875 13 H 3.333739 1.100062 2.715770 4.975243 5.989649 14 H 4.226961 2.715771 1.100062 3.575403 5.470913 15 S 3.774658 1.966495 1.966500 4.294737 5.586260 16 O 3.920999 2.901480 2.901477 4.418648 5.343321 17 O 5.068766 2.817580 2.817589 5.466932 6.983631 18 H 2.747948 1.091744 3.635186 5.481058 5.897273 19 H 4.552004 3.635185 1.091744 2.588562 4.815051 11 12 13 14 15 11 H 0.000000 12 H 2.488009 0.000000 13 H 5.470912 3.575401 0.000000 14 H 5.989649 4.975242 2.397009 0.000000 15 S 5.586259 4.294734 2.501878 2.501882 0.000000 16 O 5.343324 4.418654 3.734590 3.734588 1.448462 17 O 6.983628 5.466923 2.903372 2.903381 1.443911 18 H 4.815049 2.588560 1.755607 3.779754 2.638907 19 H 5.897274 5.481058 3.779753 1.755607 2.638911 16 17 18 19 16 O 0.000000 17 O 2.476053 0.000000 18 H 3.283462 3.315167 0.000000 19 H 3.283455 3.315178 4.674317 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2341871 0.7271749 0.6735271 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0039099144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= -0.000194 0.000000 0.000464 Rot= 1.000000 0.000000 -0.000030 0.000000 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) = -0.568113065142E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-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 -0.002361398 -0.000494044 0.009297474 2 6 -0.002361471 0.000493988 0.009297491 3 6 -0.001613923 0.000618247 -0.003474750 4 6 0.001143971 -0.001528753 -0.002629774 5 6 0.001143996 0.001528766 -0.002629743 6 6 -0.001613847 -0.000618283 -0.003474704 7 6 -0.020170257 0.015268320 0.025327685 8 6 -0.020170726 -0.015268673 0.025327924 9 1 0.000030562 0.000046020 -0.000209727 10 1 -0.000086727 0.000091813 -0.000124375 11 1 -0.000086724 -0.000091808 -0.000124367 12 1 0.000030568 -0.000046023 -0.000209720 13 1 0.000516445 -0.001366086 0.000924357 14 1 0.000516448 0.001366060 0.000924351 15 16 0.036209355 0.000000689 -0.045320980 16 8 0.002681378 -0.000000336 -0.018142898 17 8 0.010173841 0.000000129 -0.000812511 18 1 -0.001990723 0.001385745 0.003027126 19 1 -0.001990769 -0.001385769 0.003027142 ------------------------------------------------------------------- Cartesian Forces: Max 0.045320980 RMS 0.010793577 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002320 at pt 29 Maximum DWI gradient std dev = 0.001592452 at pt 71 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.41970 # 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 0.722291 -0.709552 -0.614571 2 6 0 0.722293 0.709550 -0.614574 3 6 0 1.825261 1.409090 -0.108594 4 6 0 2.908086 0.700890 0.418608 5 6 0 2.908085 -0.700895 0.418610 6 6 0 1.825258 -1.409093 -0.108591 7 6 0 -0.631317 -1.278189 -0.821703 8 6 0 -0.631313 1.278189 -0.821708 9 1 0 1.820450 2.497111 -0.090769 10 1 0 3.751445 1.240638 0.847465 11 1 0 3.751442 -1.240645 0.847467 12 1 0 1.820443 -2.497114 -0.090764 13 1 0 -0.995886 -1.207598 -1.858703 14 1 0 -0.995882 1.207597 -1.858708 15 16 0 -1.652444 0.000001 0.220224 16 8 0 -1.381856 0.000010 1.643666 17 8 0 -3.038129 -0.000004 -0.187294 18 1 0 -0.733259 -2.328502 -0.537799 19 1 0 -0.733254 2.328504 -0.537806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419102 0.000000 3 C 2.441557 1.400682 0.000000 4 C 2.799019 2.417692 1.397139 0.000000 5 C 2.417692 2.799020 2.429504 1.401786 0.000000 6 C 1.400682 2.441557 2.818183 2.429503 1.397139 7 C 1.482736 2.413766 3.710090 4.240578 3.794602 8 C 2.413766 1.482736 2.561333 3.794603 4.240578 9 H 3.429724 2.162335 1.088178 2.160747 3.416089 10 H 3.888003 3.405198 2.156990 1.089266 2.159798 11 H 3.405198 3.888003 3.412524 2.159798 1.089266 12 H 2.162335 3.429725 3.906248 3.416089 2.160747 13 H 2.179001 2.859275 4.227152 4.906065 4.547954 14 H 2.859275 2.179001 3.326011 4.547955 4.906065 15 S 2.615285 2.615286 3.766708 4.618338 4.618337 16 O 3.167104 3.167102 3.916826 4.516150 4.516152 17 O 3.850555 3.850559 5.064021 6.017960 6.017958 18 H 2.178421 3.369613 4.549708 4.832321 4.101610 19 H 3.369612 2.178421 2.752371 4.101611 4.832322 6 7 8 9 10 6 C 0.000000 7 C 2.561332 0.000000 8 C 3.710090 2.556378 0.000000 9 H 3.906248 4.560517 2.833935 0.000000 10 H 3.412524 5.323459 4.690002 2.487519 0.000000 11 H 2.156990 4.690002 5.323459 4.310434 2.481283 12 H 1.088178 2.833934 4.560516 4.994226 4.310434 13 H 3.326010 1.101482 2.717979 4.978173 5.987851 14 H 4.227151 2.717980 1.101482 3.566536 5.464575 15 S 3.766706 1.939608 1.939613 4.288738 5.579842 16 O 3.916830 2.876655 2.876652 4.415716 5.340775 17 O 5.064015 2.798030 2.798039 5.463578 6.979128 18 H 2.752370 1.092773 3.619285 5.477939 5.896634 19 H 4.549708 3.619284 1.092773 2.598014 4.818190 11 12 13 14 15 11 H 0.000000 12 H 2.487519 0.000000 13 H 5.464574 3.566535 0.000000 14 H 5.987851 4.978173 2.415195 0.000000 15 S 5.579841 4.288735 2.492248 2.492252 0.000000 16 O 5.340778 4.415722 3.724766 3.724764 1.448932 17 O 6.979125 5.463570 2.902180 2.902188 1.444366 18 H 4.818188 2.598011 1.752195 3.783883 2.615612 19 H 5.896635 5.477938 3.783882 1.752195 2.615616 16 17 18 19 16 O 0.000000 17 O 2.468938 0.000000 18 H 3.255985 3.295024 0.000000 19 H 3.255978 3.295035 4.657006 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525226 0.7295622 0.6748233 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3860983676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= -0.000214 0.000000 0.000508 Rot= 1.000000 0.000000 -0.000040 0.000000 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) = -0.614750450740E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-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 -0.002933673 -0.000523660 0.009303023 2 6 -0.002933762 0.000523597 0.009303049 3 6 -0.001441178 0.000728194 -0.003055826 4 6 0.000930897 -0.001170335 -0.002912855 5 6 0.000930927 0.001170351 -0.002912822 6 6 -0.001441094 -0.000728232 -0.003055778 7 6 -0.017352763 0.012473698 0.023193823 8 6 -0.017353222 -0.012474052 0.023194068 9 1 0.000040170 0.000057414 -0.000236328 10 1 -0.000057444 0.000074348 -0.000181154 11 1 -0.000057441 -0.000074342 -0.000181145 12 1 0.000040178 -0.000057416 -0.000236321 13 1 0.000310359 -0.001351602 0.001026747 14 1 0.000310356 0.001351573 0.001026746 15 16 0.031696044 0.000000658 -0.040969947 16 8 0.003378067 -0.000000314 -0.017392043 17 8 0.009505157 0.000000143 -0.001779637 18 1 -0.001785769 0.001196226 0.002933194 19 1 -0.001785809 -0.001196247 0.002933205 ------------------------------------------------------------------- Cartesian Forces: Max 0.040969947 RMS 0.009686982 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002161 at pt 29 Maximum DWI gradient std dev = 0.001615895 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66394 # 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 0.720313 -0.709874 -0.608712 2 6 0 0.720314 0.709872 -0.608714 3 6 0 1.824392 1.409573 -0.110387 4 6 0 2.908614 0.700246 0.416683 5 6 0 2.908612 -0.700251 0.416684 6 6 0 1.824389 -1.409576 -0.110384 7 6 0 -0.641369 -1.271257 -0.807757 8 6 0 -0.641365 1.271257 -0.807763 9 1 0 1.820780 2.497571 -0.092645 10 1 0 3.751135 1.241123 0.845859 11 1 0 3.751133 -1.241130 0.845861 12 1 0 1.820774 -2.497575 -0.092639 13 1 0 -0.994275 -1.217773 -1.851215 14 1 0 -0.994272 1.217771 -1.851220 15 16 0 -1.645506 0.000001 0.211076 16 8 0 -1.380095 0.000010 1.635671 17 8 0 -3.033828 -0.000004 -0.188381 18 1 0 -0.745755 -2.320334 -0.516188 19 1 0 -0.745750 2.320335 -0.516195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419746 0.000000 3 C 2.441183 1.398892 0.000000 4 C 2.797952 2.416648 1.398744 0.000000 5 C 2.416648 2.797952 2.429957 1.400496 0.000000 6 C 1.398892 2.441183 2.819149 2.429957 1.398744 7 C 1.486252 2.412192 3.708524 4.241280 3.798377 8 C 2.412192 1.486252 2.566209 3.798378 4.241280 9 H 3.430023 2.161763 1.088149 2.161753 3.415971 10 H 3.886908 3.403511 2.157573 1.089304 2.159391 11 H 3.403511 3.886908 3.413644 2.159391 1.089304 12 H 2.161763 3.430023 3.907189 3.415971 2.161753 13 H 2.177519 2.863467 4.228276 4.904560 4.543537 14 H 2.863467 2.177519 3.318457 4.543538 4.904560 15 S 2.602512 2.602514 3.759046 4.612226 4.612225 16 O 3.154821 3.154819 3.912074 4.513234 4.513236 17 O 3.843717 3.843721 5.059179 6.014073 6.014071 18 H 2.179793 3.367502 4.547806 4.832035 4.104792 19 H 3.367501 2.179793 2.756774 4.104794 4.832036 6 7 8 9 10 6 C 0.000000 7 C 2.566208 0.000000 8 C 3.708524 2.542514 0.000000 9 H 3.907189 4.558249 2.842077 0.000000 10 H 3.413643 5.323588 4.693553 2.487111 0.000000 11 H 2.157573 4.693552 5.323589 4.311025 2.482253 12 H 1.088149 2.842076 4.558248 4.995146 4.311025 13 H 3.318456 1.102818 2.721876 4.982057 5.986594 14 H 4.228275 2.721877 1.102818 3.557386 5.458358 15 S 3.759044 1.913742 1.913746 4.283135 5.573784 16 O 3.912078 2.851697 2.851694 4.412538 5.337948 17 O 5.059174 2.779131 2.779139 5.460245 6.974653 18 H 2.756772 1.093834 3.604919 5.475281 5.895861 19 H 4.547806 3.604918 1.093834 2.607276 4.820982 11 12 13 14 15 11 H 0.000000 12 H 2.487111 0.000000 13 H 5.458357 3.557384 0.000000 14 H 5.986594 4.982056 2.435544 0.000000 15 S 5.573784 4.283132 2.481959 2.481963 0.000000 16 O 5.337951 4.412544 3.713519 3.713518 1.449108 17 O 6.974650 5.460236 2.899613 2.899621 1.444647 18 H 4.820981 2.607273 1.749200 3.789758 2.592763 19 H 5.895862 5.475281 3.789756 1.749201 2.592766 16 17 18 19 16 O 0.000000 17 O 2.462113 0.000000 18 H 3.227519 3.275159 0.000000 19 H 3.227512 3.275170 4.640669 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2708427 0.7320506 0.6760768 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7732116994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= -0.000226 0.000000 0.000551 Rot= 1.000000 0.000000 -0.000050 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) = -0.656320494163E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-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 -0.003324771 -0.000512811 0.009192679 2 6 -0.003324869 0.000512740 0.009192712 3 6 -0.001298524 0.000790915 -0.002608832 4 6 0.000739298 -0.000862632 -0.003165550 5 6 0.000739331 0.000862653 -0.003165509 6 6 -0.001298428 -0.000790954 -0.002608788 7 6 -0.014363910 0.009373979 0.020698665 8 6 -0.014364341 -0.009374317 0.020698903 9 1 0.000046474 0.000064379 -0.000260020 10 1 -0.000024339 0.000055871 -0.000243687 11 1 -0.000024336 -0.000055864 -0.000243678 12 1 0.000046483 -0.000064383 -0.000260013 13 1 0.000157373 -0.001356175 0.001068163 14 1 0.000157364 0.001356145 0.001068165 15 16 0.026606303 0.000000607 -0.035946346 16 8 0.004020658 -0.000000290 -0.016225141 17 8 0.008582283 0.000000155 -0.002787358 18 1 -0.001536007 0.000983150 0.002797813 19 1 -0.001536043 -0.000983169 0.002797821 ------------------------------------------------------------------- Cartesian Forces: Max 0.035946346 RMS 0.008447216 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.001738152 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 3.90814 # 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 0.717814 -0.710227 -0.602094 2 6 0 0.717816 0.710226 -0.602096 3 6 0 1.823489 1.410158 -0.112116 4 6 0 2.909096 0.699708 0.414296 5 6 0 2.909094 -0.699713 0.414297 6 6 0 1.823485 -1.410161 -0.112113 7 6 0 -0.650731 -1.265597 -0.793623 8 6 0 -0.650728 1.265598 -0.793628 9 1 0 1.821203 2.498144 -0.094986 10 1 0 3.751084 1.241521 0.843445 11 1 0 3.751082 -1.241527 0.843447 12 1 0 1.821196 -2.498147 -0.094980 13 1 0 -0.993490 -1.229602 -1.842477 14 1 0 -0.993486 1.229600 -1.842482 15 16 0 -1.638969 0.000001 0.201989 16 8 0 -1.377739 0.000010 1.627216 17 8 0 -3.029448 -0.000004 -0.190189 18 1 0 -0.757803 -2.312881 -0.492657 19 1 0 -0.757799 2.312882 -0.492664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420452 0.000000 3 C 2.441030 1.397318 0.000000 4 C 2.796906 2.415548 1.400140 0.000000 5 C 2.415548 2.796906 2.430474 1.399421 0.000000 6 C 1.397318 2.441030 2.820319 2.430474 1.400140 7 C 1.489307 2.411116 3.707544 4.241917 3.801533 8 C 2.411115 1.489307 2.570429 3.801534 4.241918 9 H 3.430491 2.161314 1.088124 2.162695 3.416016 10 H 3.885825 3.401850 2.158045 1.089346 2.159052 11 H 3.401850 3.885825 3.414696 2.159052 1.089346 12 H 2.161314 3.430492 3.908343 3.416016 2.162695 13 H 2.176433 2.868805 4.230585 4.903614 4.539160 14 H 2.868804 2.176433 3.310908 4.539161 4.903614 15 S 2.589479 2.589480 3.751775 4.606470 4.606469 16 O 3.140955 3.140953 3.906616 4.509735 4.509736 17 O 3.836151 3.836154 5.054270 6.010100 6.010098 18 H 2.181266 3.365799 4.546306 4.831605 4.107434 19 H 3.365798 2.181266 2.760937 4.107435 4.831606 6 7 8 9 10 6 C 0.000000 7 C 2.570428 0.000000 8 C 3.707544 2.531195 0.000000 9 H 3.908343 4.556786 2.849160 0.000000 10 H 3.414696 5.323684 4.696439 2.486804 0.000000 11 H 2.158045 4.696438 5.323685 4.311639 2.483048 12 H 1.088124 2.849159 4.556786 4.996291 4.311639 13 H 3.310908 1.104026 2.728295 4.987215 5.985951 14 H 4.230584 2.728295 1.104026 3.547594 5.452091 15 S 3.751774 1.889338 1.889341 4.278049 5.568260 16 O 3.906620 2.826794 2.826791 4.409068 5.334836 17 O 5.054265 2.761187 2.761195 5.456980 6.970323 18 H 2.760936 1.094919 3.592709 5.473150 5.894829 19 H 4.546305 3.592708 1.094919 2.616051 4.823176 11 12 13 14 15 11 H 0.000000 12 H 2.486804 0.000000 13 H 5.452090 3.547592 0.000000 14 H 5.985951 4.987214 2.459202 0.000000 15 S 5.568259 4.278047 2.471519 2.471522 0.000000 16 O 5.334839 4.409074 3.701129 3.701128 1.448970 17 O 6.970320 5.456971 2.896048 2.896056 1.444727 18 H 4.823175 2.616048 1.746727 3.798255 2.570682 19 H 5.894830 5.473150 3.798254 1.746727 2.570685 16 17 18 19 16 O 0.000000 17 O 2.455831 0.000000 18 H 3.198069 3.255957 0.000000 19 H 3.198061 3.255967 4.625762 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889073 0.7346382 0.6772584 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1598215927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= -0.000226 0.000000 0.000593 Rot= 1.000000 0.000000 -0.000061 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) = -0.692424417269E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-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 -0.003526845 -0.000477134 0.008942672 2 6 -0.003526948 0.000477057 0.008942708 3 6 -0.001177075 0.000804917 -0.002139455 4 6 0.000587685 -0.000609422 -0.003376382 5 6 0.000587725 0.000609448 -0.003376338 6 6 -0.001176969 -0.000804957 -0.002139413 7 6 -0.011311257 0.006130906 0.017936289 8 6 -0.011311640 -0.006131211 0.017936502 9 1 0.000049762 0.000066617 -0.000277463 10 1 0.000012821 0.000037401 -0.000310346 11 1 0.000012826 -0.000037394 -0.000310337 12 1 0.000049772 -0.000066620 -0.000277457 13 1 0.000062477 -0.001374065 0.001054349 14 1 0.000062465 0.001374035 0.001054352 15 16 0.021122491 0.000000532 -0.030450247 16 8 0.004560440 -0.000000262 -0.014649554 17 8 0.007419906 0.000000166 -0.003797851 18 1 -0.001248803 0.000757508 0.002618984 19 1 -0.001248833 -0.000757522 0.002618986 ------------------------------------------------------------------- Cartesian Forces: Max 0.030450247 RMS 0.007132647 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001712 at pt 33 Maximum DWI gradient std dev = 0.001978627 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24413 NET REACTION COORDINATE UP TO THIS POINT = 4.15227 # 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 0.714766 -0.710606 -0.594560 2 6 0 0.714768 0.710605 -0.594562 3 6 0 1.822523 1.410841 -0.113747 4 6 0 2.909562 0.699266 0.411315 5 6 0 2.909560 -0.699272 0.411317 6 6 0 1.822519 -1.410844 -0.113743 7 6 0 -0.659186 -1.261679 -0.779367 8 6 0 -0.659183 1.261679 -0.779372 9 1 0 1.821724 2.498824 -0.097879 10 1 0 3.751428 1.241807 0.839897 11 1 0 3.751425 -1.241813 0.839900 12 1 0 1.821717 -2.498828 -0.097874 13 1 0 -0.993234 -1.243790 -1.832560 14 1 0 -0.993230 1.243787 -1.832565 15 16 0 -1.633047 0.000001 0.193067 16 8 0 -1.374657 0.000009 1.618364 17 8 0 -3.025093 -0.000004 -0.192966 18 1 0 -0.768958 -2.306457 -0.466893 19 1 0 -0.768955 2.306458 -0.466900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421211 0.000000 3 C 2.441075 1.395935 0.000000 4 C 2.795828 2.414340 1.401314 0.000000 5 C 2.414339 2.795828 2.431032 1.398538 0.000000 6 C 1.395935 2.441075 2.821685 2.431032 1.401314 7 C 1.491837 2.410769 3.707329 4.242521 3.803942 8 C 2.410768 1.491838 2.573747 3.803943 4.242522 9 H 3.431106 2.160966 1.088099 2.163580 3.416209 10 H 3.884700 3.400169 2.158398 1.089390 2.158751 11 H 3.400169 3.884701 3.415652 2.158751 1.089390 12 H 2.160966 3.431107 3.909701 3.416209 2.163580 13 H 2.175820 2.875685 4.234367 4.903290 4.534675 14 H 2.875685 2.175820 3.303136 4.534676 4.903290 15 S 2.576344 2.576345 3.745073 4.601293 4.601293 16 O 3.125332 3.125330 3.900335 4.505602 4.505604 17 O 3.827895 3.827898 5.049370 6.006185 6.006183 18 H 2.182768 3.364581 4.545194 4.830852 4.109233 19 H 3.364580 2.182768 2.764526 4.109234 4.830853 6 7 8 9 10 6 C 0.000000 7 C 2.573745 0.000000 8 C 3.707329 2.523358 0.000000 9 H 3.909701 4.556393 2.854796 0.000000 10 H 3.415651 5.323811 4.698501 2.486619 0.000000 11 H 2.158398 4.698500 5.323812 4.312255 2.483620 12 H 1.088099 2.854794 4.556393 4.997652 4.312255 13 H 3.303135 1.105044 2.738278 4.994022 5.985986 14 H 4.234367 2.738279 1.105044 3.536696 5.445534 15 S 3.745071 1.867049 1.867051 4.273665 5.563546 16 O 3.900338 2.802297 2.802294 4.405271 5.331492 17 O 5.049365 2.744668 2.744676 5.453880 6.966357 18 H 2.764524 1.096016 3.583474 5.471611 5.893366 19 H 4.545194 3.583474 1.096016 2.623889 4.824423 11 12 13 14 15 11 H 0.000000 12 H 2.486619 0.000000 13 H 5.445533 3.536694 0.000000 14 H 5.985986 4.994021 2.487577 0.000000 15 S 5.563545 4.273662 2.461614 2.461616 0.000000 16 O 5.331495 4.405277 3.688007 3.688005 1.448529 17 O 6.966354 5.453873 2.892010 2.892017 1.444580 18 H 4.824421 2.623887 1.744880 3.810458 2.549892 19 H 5.893368 5.471611 3.810457 1.744880 2.549893 16 17 18 19 16 O 0.000000 17 O 2.450481 0.000000 18 H 3.167800 3.238040 0.000000 19 H 3.167792 3.238049 4.612915 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063235 0.7373040 0.6783204 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5365532993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= -0.000207 0.000000 0.000631 Rot= 1.000000 0.000000 -0.000073 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) = -0.722983461885E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.32D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003533987 -0.000426622 0.008528296 2 6 -0.003534090 0.000426540 0.008528334 3 6 -0.001063381 0.000769956 -0.001656853 4 6 0.000498192 -0.000411346 -0.003531942 5 6 0.000498236 0.000411377 -0.003531896 6 6 -0.001063267 -0.000769994 -0.001656814 7 6 -0.008352883 0.002989862 0.015057090 8 6 -0.008353200 -0.002990117 0.015057258 9 1 0.000050195 0.000063922 -0.000284167 10 1 0.000053840 0.000020174 -0.000378043 11 1 0.000053845 -0.000020166 -0.000378033 12 1 0.000050207 -0.000063926 -0.000284161 13 1 0.000024915 -0.001392603 0.000995404 14 1 0.000024901 0.001392575 0.000995407 15 16 0.015533642 0.000000435 -0.024783176 16 8 0.004928907 -0.000000233 -0.012715544 17 8 0.006061157 0.000000175 -0.004753674 18 1 -0.000938602 0.000536087 0.002396258 19 1 -0.000938626 -0.000536096 0.002396256 ------------------------------------------------------------------- Cartesian Forces: Max 0.024783176 RMS 0.005829982 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001356 at pt 33 Maximum DWI gradient std dev = 0.002349806 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 4.39629 # 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 0.711182 -0.711004 -0.586005 2 6 0 0.711183 0.711003 -0.586007 3 6 0 1.821483 1.411606 -0.115210 4 6 0 2.910074 0.698911 0.407596 5 6 0 2.910073 -0.698916 0.407597 6 6 0 1.821480 -1.411609 -0.115206 7 6 0 -0.666436 -1.260017 -0.765146 8 6 0 -0.666434 1.260017 -0.765151 9 1 0 1.822342 2.499591 -0.101352 10 1 0 3.752371 1.241956 0.834804 11 1 0 3.752368 -1.241962 0.834806 12 1 0 1.822335 -2.499595 -0.101347 13 1 0 -0.993088 -1.261026 -1.821601 14 1 0 -0.993085 1.261023 -1.821606 15 16 0 -1.628046 0.000001 0.184495 16 8 0 -1.370751 0.000009 1.609304 17 8 0 -3.020952 -0.000004 -0.197012 18 1 0 -0.778561 -2.301439 -0.438805 19 1 0 -0.778558 2.301440 -0.438812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422007 0.000000 3 C 2.441289 1.394726 0.000000 4 C 2.794679 2.412989 1.402245 0.000000 5 C 2.412988 2.794680 2.431596 1.397827 0.000000 6 C 1.394726 2.441289 2.823215 2.431595 1.402244 7 C 1.493766 2.411399 3.708062 4.243130 3.805466 8 C 2.411398 1.493766 2.575875 3.805468 4.243130 9 H 3.431835 2.160697 1.088074 2.164403 3.416525 10 H 3.883501 3.398446 2.158619 1.089435 2.158461 11 H 3.398446 3.883502 3.416470 2.158462 1.089435 12 H 2.160697 3.431835 3.911225 3.416524 2.164403 13 H 2.175720 2.884464 4.239875 4.903605 4.529896 14 H 2.884463 2.175720 3.294883 4.529896 4.903606 15 S 2.563432 2.563433 3.739211 4.597041 4.597040 16 O 3.107952 3.107950 3.893188 4.500892 4.500894 17 O 3.819118 3.819120 5.044652 6.002592 6.002590 18 H 2.184144 3.363899 4.544408 4.829548 4.109805 19 H 3.363898 2.184144 2.767081 4.109807 4.829549 6 7 8 9 10 6 C 0.000000 7 C 2.575874 0.000000 8 C 3.708062 2.520034 0.000000 9 H 3.911225 4.557334 2.858527 0.000000 10 H 3.416470 5.324055 4.699576 2.486574 0.000000 11 H 2.158619 4.699575 5.324056 4.312843 2.483918 12 H 1.088074 2.858525 4.557333 4.999186 4.312843 13 H 3.294882 1.105803 2.752898 5.002813 5.986717 14 H 4.239874 2.752899 1.105803 3.524195 5.438403 15 S 3.739210 1.847744 1.847746 4.270226 5.560057 16 O 3.893191 2.778801 2.778798 4.401147 5.328101 17 O 5.044647 2.730230 2.730236 5.451112 6.963118 18 H 2.767079 1.097101 3.578134 5.470692 5.891271 19 H 4.544408 3.578134 1.097101 2.630175 4.824305 11 12 13 14 15 11 H 0.000000 12 H 2.486574 0.000000 13 H 5.438402 3.524193 0.000000 14 H 5.986717 5.002812 2.522049 0.000000 15 S 5.560057 4.270224 2.453117 2.453119 0.000000 16 O 5.328104 4.401153 3.674772 3.674769 1.447854 17 O 6.963115 5.451104 2.888200 2.888207 1.444208 18 H 4.824303 2.630172 1.743734 3.827440 2.531157 19 H 5.891272 5.470691 3.827439 1.743734 2.531158 16 17 18 19 16 O 0.000000 17 O 2.446618 0.000000 18 H 3.137213 3.222326 0.000000 19 H 3.137205 3.222335 4.602879 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225108 0.7399867 0.6791902 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8885355699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= -0.000161 0.000000 0.000660 Rot= 1.000000 0.000000 -0.000087 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) = -0.748342300019E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.09D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-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 -0.003349187 -0.000366666 0.007936019 2 6 -0.003349282 0.000366584 0.007936043 3 6 -0.000940554 0.000689139 -0.001178678 4 6 0.000493985 -0.000265831 -0.003618913 5 6 0.000494034 0.000265866 -0.003618867 6 6 -0.000940437 -0.000689176 -0.001178647 7 6 -0.005702890 0.000282597 0.012279569 8 6 -0.005703125 -0.000282782 0.012279676 9 1 0.000047753 0.000056449 -0.000274860 10 1 0.000097280 0.000005645 -0.000441433 11 1 0.000097285 -0.000005638 -0.000441425 12 1 0.000047765 -0.000056452 -0.000274855 13 1 0.000035051 -0.001391605 0.000906671 14 1 0.000035037 0.001391582 0.000906672 15 16 0.010261240 0.000000310 -0.019362034 16 8 0.005037901 -0.000000201 -0.010552793 17 8 0.004600885 0.000000183 -0.005572179 18 1 -0.000631362 0.000341827 0.002135020 19 1 -0.000631379 -0.000341833 0.002135015 ------------------------------------------------------------------- Cartesian Forces: Max 0.019362034 RMS 0.004651258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000902 at pt 33 Maximum DWI gradient std dev = 0.002842072 at pt 36 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24387 NET REACTION COORDINATE UP TO THIS POINT = 4.64016 # 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 0.707173 -0.711404 -0.576489 2 6 0 0.707174 0.711403 -0.576491 3 6 0 1.820395 1.412410 -0.116398 4 6 0 2.910756 0.698632 0.403026 5 6 0 2.910755 -0.698637 0.403028 6 6 0 1.820392 -1.412413 -0.116394 7 6 0 -0.672192 -1.260940 -0.751212 8 6 0 -0.672190 1.260940 -0.751217 9 1 0 1.823037 2.500397 -0.105269 10 1 0 3.754175 1.241955 0.827765 11 1 0 3.754172 -1.241961 0.827768 12 1 0 1.823030 -2.500401 -0.105263 13 1 0 -0.992552 -1.281608 -1.809854 14 1 0 -0.992549 1.281605 -1.809859 15 16 0 -1.624306 0.000002 0.176522 16 8 0 -1.366076 0.000009 1.600386 17 8 0 -3.017302 -0.000004 -0.202584 18 1 0 -0.785873 -2.298115 -0.408795 19 1 0 -0.785870 2.298116 -0.408802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422807 0.000000 3 C 2.441625 1.393684 0.000000 4 C 2.793462 2.411512 1.402914 0.000000 5 C 2.411511 2.793463 2.432119 1.397269 0.000000 6 C 1.393684 2.441625 2.824823 2.432119 1.402914 7 C 1.495047 2.413155 3.709822 4.243785 3.806043 8 C 2.413155 1.495048 2.576610 3.806044 4.243786 9 H 3.432619 2.160486 1.088048 2.165146 3.416916 10 H 3.882237 3.396709 2.158704 1.089476 2.158160 11 H 3.396709 3.882237 3.417108 2.158160 1.089476 12 H 2.160486 3.432619 3.912827 3.416916 2.165146 13 H 2.176094 2.895228 4.247139 4.904488 4.524655 14 H 2.895227 2.176094 3.285966 4.524655 4.904488 15 S 2.551258 2.551258 3.734523 4.594146 4.594146 16 O 3.089216 3.089214 3.885334 4.495891 4.495893 17 O 3.810198 3.810200 5.040401 5.999727 5.999725 18 H 2.185168 3.363705 4.543801 4.827486 4.108825 19 H 3.363705 2.185168 2.768139 4.108827 4.827487 6 7 8 9 10 6 C 0.000000 7 C 2.576609 0.000000 8 C 3.709822 2.521881 0.000000 9 H 3.912827 4.559723 2.860011 0.000000 10 H 3.417108 5.324508 4.699601 2.486669 0.000000 11 H 2.158704 4.699600 5.324508 4.313361 2.483916 12 H 1.088048 2.860009 4.559722 5.000798 4.313361 13 H 3.285965 1.106245 2.772705 5.013652 5.988056 14 H 4.247139 2.772706 1.106245 3.509787 5.430471 15 S 3.734522 1.832262 1.832263 4.267968 5.558293 16 O 3.885337 2.757079 2.757075 4.396776 5.325067 17 O 5.040397 2.718546 2.718552 5.448885 6.961104 18 H 2.768137 1.098137 3.577297 5.470307 5.888397 19 H 4.543801 3.577297 1.098137 2.634282 4.822508 11 12 13 14 15 11 H 0.000000 12 H 2.486670 0.000000 13 H 5.430470 3.509785 0.000000 14 H 5.988056 5.013651 2.563213 0.000000 15 S 5.558293 4.267967 2.446901 2.446902 0.000000 16 O 5.325070 4.396782 3.662212 3.662210 1.447092 17 O 6.961102 5.448878 2.885383 2.885390 1.443661 18 H 4.822506 2.634280 1.743264 3.849687 2.515334 19 H 5.888398 5.470307 3.849686 1.743264 2.515335 16 17 18 19 16 O 0.000000 17 O 2.444841 0.000000 18 H 3.107221 3.209846 0.000000 19 H 3.107213 3.209855 4.596231 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368255 0.7425663 0.6797792 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1971375150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= -0.000083 0.000000 0.000669 Rot= 1.000000 0.000000 -0.000100 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) = -0.769262239967E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-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 -0.002998774 -0.000300918 0.007185006 2 6 -0.002998856 0.000300840 0.007185026 3 6 -0.000792719 0.000572705 -0.000733629 4 6 0.000589114 -0.000166459 -0.003630635 5 6 0.000589164 0.000166496 -0.003630596 6 6 -0.000792607 -0.000572735 -0.000733602 7 6 -0.003581679 -0.001657439 0.009850725 8 6 -0.003581838 0.001657311 0.009850773 9 1 0.000042504 0.000045332 -0.000245642 10 1 0.000139698 -0.000004854 -0.000493133 11 1 0.000139704 0.000004862 -0.000493125 12 1 0.000042517 -0.000045335 -0.000245637 13 1 0.000072452 -0.001348415 0.000806980 14 1 0.000072443 0.001348397 0.000806977 15 16 0.005789018 0.000000205 -0.014639783 16 8 0.004802502 -0.000000177 -0.008384557 17 8 0.003194567 0.000000185 -0.006158030 18 1 -0.000363599 0.000197461 0.001851445 19 1 -0.000363611 -0.000197462 0.001851438 ------------------------------------------------------------------- Cartesian Forces: Max 0.014639783 RMS 0.003696542 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000441 at pt 33 Maximum DWI gradient std dev = 0.003448612 at pt 36 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24377 NET REACTION COORDINATE UP TO THIS POINT = 4.88393 # 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 0.702978 -0.711781 -0.566286 2 6 0 0.702979 0.711780 -0.566288 3 6 0 1.819338 1.413186 -0.117199 4 6 0 2.911791 0.698416 0.397579 5 6 0 2.911790 -0.698421 0.397580 6 6 0 1.819335 -1.413190 -0.117195 7 6 0 -0.676369 -1.264263 -0.737786 8 6 0 -0.676367 1.264262 -0.737791 9 1 0 1.823760 2.501168 -0.109261 10 1 0 3.757083 1.241821 0.818565 11 1 0 3.757080 -1.241827 0.818568 12 1 0 1.823754 -2.501172 -0.109255 13 1 0 -0.991226 -1.305043 -1.797629 14 1 0 -0.991223 1.305040 -1.797634 15 16 0 -1.622041 0.000002 0.169357 16 8 0 -1.360953 0.000009 1.592022 17 8 0 -3.014400 -0.000003 -0.209765 18 1 0 -0.790494 -2.296423 -0.377778 19 1 0 -0.790491 2.296424 -0.377786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423561 0.000000 3 C 2.442013 1.392807 0.000000 4 C 2.792230 2.409994 1.403334 0.000000 5 C 2.409994 2.792231 2.432557 1.396837 0.000000 6 C 1.392807 2.442014 2.826376 2.432557 1.403334 7 C 1.495743 2.415938 3.712468 4.244533 3.805801 8 C 2.415938 1.495743 2.576016 3.805802 4.244534 9 H 3.433376 2.160309 1.088020 2.165783 3.417319 10 H 3.880971 3.395043 2.158674 1.089512 2.157844 11 H 3.395042 3.880972 3.417543 2.157844 1.089512 12 H 2.160309 3.433376 3.914369 3.417319 2.165783 13 H 2.176807 2.907594 4.255806 4.905744 4.518901 14 H 2.907593 2.176807 3.276402 4.518901 4.905744 15 S 2.540377 2.540378 3.731259 4.592984 4.592984 16 O 3.069975 3.069973 3.877210 4.491192 4.491194 17 O 3.801662 3.801664 5.036933 5.998033 5.998032 18 H 2.185654 3.363820 4.543163 4.824641 4.106300 19 H 3.363819 2.185654 2.767530 4.106302 4.824642 6 7 8 9 10 6 C 0.000000 7 C 2.576015 0.000000 8 C 3.712468 2.528525 0.000000 9 H 3.914369 4.563350 2.859305 0.000000 10 H 3.417543 5.325241 4.698748 2.486876 0.000000 11 H 2.158674 4.698746 5.325242 4.313770 2.483649 12 H 1.088020 2.859303 4.563350 5.002340 4.313770 13 H 3.276401 1.106374 2.797092 5.026129 5.989777 14 H 4.255806 2.797092 1.106374 3.493630 5.421706 15 S 3.731259 1.820871 1.820871 4.266967 5.558648 16 O 3.877214 2.737708 2.737704 4.392329 5.323028 17 O 5.036930 2.709898 2.709903 5.447362 6.960788 18 H 2.767528 1.099084 3.580659 5.470221 5.884800 19 H 4.543163 3.580658 1.099084 2.635969 4.819115 11 12 13 14 15 11 H 0.000000 12 H 2.486876 0.000000 13 H 5.421705 3.493629 0.000000 14 H 5.989777 5.026128 2.610083 0.000000 15 S 5.558647 4.266966 2.443379 2.443381 0.000000 16 O 5.323030 4.392335 3.650971 3.650969 1.446424 17 O 6.960786 5.447355 2.884038 2.884044 1.443051 18 H 4.819113 2.635967 1.743302 3.876444 2.502877 19 H 5.884802 5.470220 3.876443 1.743302 2.502878 16 17 18 19 16 O 0.000000 17 O 2.445471 0.000000 18 H 3.078821 3.201176 0.000000 19 H 3.078813 3.201184 4.592847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489409 0.7448864 0.6800149 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4481797850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000015 0.000000 0.000655 Rot= 1.000000 0.000000 -0.000111 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) = -0.786686823795E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.12D-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 -0.002540144 -0.000234998 0.006339700 2 6 -0.002540208 0.000234927 0.006339713 3 6 -0.000613245 0.000438907 -0.000353733 4 6 0.000773596 -0.000103105 -0.003575082 5 6 0.000773643 0.000103147 -0.003575047 6 6 -0.000613141 -0.000438931 -0.000353710 7 6 -0.002098216 -0.002681881 0.007929511 8 6 -0.002098313 0.002681793 0.007929511 9 1 0.000035250 0.000032923 -0.000197621 10 1 0.000176394 -0.000010812 -0.000526618 11 1 0.000176400 0.000010821 -0.000526611 12 1 0.000035264 -0.000032925 -0.000197617 13 1 0.000111937 -0.001250882 0.000712165 14 1 0.000111931 0.001250868 0.000712159 15 16 0.002443600 0.000000127 -0.010900059 16 8 0.004190598 -0.000000163 -0.006450471 17 8 0.002008883 0.000000181 -0.006447153 18 1 -0.000167111 0.000112033 0.001570486 19 1 -0.000167118 -0.000112030 0.001570477 ------------------------------------------------------------------- Cartesian Forces: Max 0.010900059 RMS 0.002991061 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 32 Maximum DWI gradient std dev = 0.004195655 at pt 36 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24383 NET REACTION COORDINATE UP TO THIS POINT = 5.12776 # 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 0.698875 -0.712113 -0.555744 2 6 0 0.698876 0.712111 -0.555746 3 6 0 1.818432 1.413870 -0.117546 4 6 0 2.913402 0.698248 0.391278 5 6 0 2.913400 -0.698253 0.391280 6 6 0 1.818429 -1.413874 -0.117542 7 6 0 -0.679185 -1.269268 -0.724881 8 6 0 -0.679184 1.269267 -0.724886 9 1 0 1.824457 2.501836 -0.112820 10 1 0 3.761258 1.241606 0.807215 11 1 0 3.761256 -1.241611 0.807217 12 1 0 1.824451 -2.501840 -0.112814 13 1 0 -0.988995 -1.330178 -1.785128 14 1 0 -0.988992 1.330175 -1.785133 15 16 0 -1.621217 0.000002 0.163055 16 8 0 -1.355946 0.000009 1.584478 17 8 0 -3.012347 -0.000003 -0.218445 18 1 0 -0.792683 -2.295882 -0.346710 19 1 0 -0.792680 2.295883 -0.346718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424224 0.000000 3 C 2.442382 1.392081 0.000000 4 C 2.791075 2.408562 1.403558 0.000000 5 C 2.408562 2.791076 2.432884 1.396501 0.000000 6 C 1.392081 2.442383 2.827744 2.432883 1.403558 7 C 1.496021 2.419405 3.715667 4.245423 3.805068 8 C 2.419405 1.496021 2.574462 3.805070 4.245424 9 H 3.434034 2.160146 1.087993 2.166298 3.417672 10 H 3.879802 3.393554 2.158571 1.089542 2.157525 11 H 3.393554 3.879803 3.417796 2.157525 1.089542 12 H 2.160146 3.434034 3.915717 3.417672 2.166298 13 H 2.177681 2.920827 4.265240 4.907133 4.512734 14 H 2.920827 2.177681 3.266417 4.512735 4.907133 15 S 2.531127 2.531127 3.729470 4.593735 4.593735 16 O 3.051222 3.051220 3.869440 4.487605 4.487606 17 O 3.793947 3.793949 5.034446 5.997817 5.997816 18 H 2.185581 3.363996 4.542323 4.821255 4.102694 19 H 3.363995 2.185581 2.765569 4.102696 4.821257 6 7 8 9 10 6 C 0.000000 7 C 2.574461 0.000000 8 C 3.715667 2.538535 0.000000 9 H 3.915717 4.567720 2.856933 0.000000 10 H 3.417796 5.326288 4.697406 2.487136 0.000000 11 H 2.158571 4.697404 5.326289 4.314053 2.483217 12 H 1.087993 2.856931 4.567720 5.003676 4.314053 13 H 3.266416 1.106262 2.824396 5.039490 5.991595 14 H 4.265240 2.824397 1.106262 3.476337 5.412299 15 S 3.729470 1.812981 1.812981 4.267078 5.561255 16 O 3.869444 2.720700 2.720696 4.388044 5.322732 17 O 5.034442 2.703914 2.703919 5.446561 6.962420 18 H 2.765567 1.099923 3.586947 5.470121 5.880794 19 H 4.542323 3.586947 1.099923 2.635627 4.814708 11 12 13 14 15 11 H 0.000000 12 H 2.487136 0.000000 13 H 5.412299 3.476335 0.000000 14 H 5.991595 5.039489 2.660353 0.000000 15 S 5.561255 4.267077 2.442233 2.442234 0.000000 16 O 5.322735 4.388049 3.641194 3.641192 1.445964 17 O 6.962418 5.446555 2.884062 2.884068 1.442492 18 H 4.814706 2.635625 1.743608 3.905878 2.493474 19 H 5.880796 5.470121 3.905878 1.743608 2.493474 16 17 18 19 16 O 0.000000 17 O 2.448305 0.000000 18 H 3.052518 3.196001 0.000000 19 H 3.052511 3.196008 4.591765 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591328 0.7468140 0.6798690 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6397110399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000113 0.000000 0.000627 Rot= 1.000000 0.000000 -0.000120 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) = -0.801412598660E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.83D-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 -0.002043563 -0.000176475 0.005486782 2 6 -0.002043610 0.000176412 0.005486783 3 6 -0.000409326 0.000307605 -0.000059006 4 6 0.001011122 -0.000064602 -0.003473240 5 6 0.001011164 0.000064646 -0.003473213 6 6 -0.000409235 -0.000307620 -0.000058987 7 6 -0.001181508 -0.002928472 0.006501117 8 6 -0.001181557 0.002928413 0.006501084 9 1 0.000027854 0.000021705 -0.000138367 10 1 0.000203878 -0.000012953 -0.000540079 11 1 0.000203883 0.000012962 -0.000540073 12 1 0.000027867 -0.000021706 -0.000138365 13 1 0.000136838 -0.001106802 0.000629024 14 1 0.000136834 0.001106792 0.000629017 15 16 0.000220659 0.000000067 -0.008120366 16 8 0.003252564 -0.000000151 -0.004871918 17 8 0.001134008 0.000000176 -0.006446373 18 1 -0.000048935 0.000075165 0.001313094 19 1 -0.000048937 -0.000075162 0.001313085 ------------------------------------------------------------------- Cartesian Forces: Max 0.008120366 RMS 0.002479403 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 73 Maximum DWI gradient std dev = 0.005017010 at pt 36 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 5.37173 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695090 -0.712392 -0.545107 2 6 0 0.695091 0.712390 -0.545109 3 6 0 1.817805 1.414418 -0.117432 4 6 0 2.915804 0.698112 0.384131 5 6 0 2.915802 -0.698117 0.384132 6 6 0 1.817802 -1.414422 -0.117429 7 6 0 -0.681011 -1.275081 -0.712332 8 6 0 -0.681009 1.275080 -0.712337 9 1 0 1.825109 2.502362 -0.115488 10 1 0 3.766786 1.241366 0.793828 11 1 0 3.766784 -1.241372 0.793830 12 1 0 1.825103 -2.502366 -0.115482 13 1 0 -0.985992 -1.355725 -1.772402 14 1 0 -0.985989 1.355722 -1.772407 15 16 0 -1.621630 0.000002 0.157538 16 8 0 -1.351742 0.000009 1.577837 17 8 0 -3.011068 -0.000003 -0.228433 18 1 0 -0.793149 -2.295851 -0.316212 19 1 0 -0.793146 2.295852 -0.316220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424782 0.000000 3 C 2.442686 1.391487 0.000000 4 C 2.790085 2.407333 1.403660 0.000000 5 C 2.407333 2.790085 2.433098 1.396228 0.000000 6 C 1.391487 2.442686 2.828840 2.433098 1.403660 7 C 1.496074 2.423151 3.719058 4.246504 3.804233 8 C 2.423151 1.496074 2.572430 3.804234 4.246505 9 H 3.434553 2.159980 1.087970 2.166692 3.417937 10 H 3.878819 3.392327 2.158442 1.089564 2.157225 11 H 3.392327 3.878820 3.417915 2.157225 1.089564 12 H 2.159980 3.434554 3.916791 3.417937 2.166692 13 H 2.178570 2.934176 4.274797 4.908451 4.506339 14 H 2.934175 2.178570 3.256324 4.506339 4.908451 15 S 2.523570 2.523570 3.729060 4.596412 4.596412 16 O 3.033798 3.033796 3.862709 4.486004 4.486006 17 O 3.787267 3.787269 5.032983 5.999200 5.999199 18 H 2.185084 3.364041 4.541222 4.817741 4.098727 19 H 3.364040 2.185084 2.762880 4.098728 4.817742 6 7 8 9 10 6 C 0.000000 7 C 2.572429 0.000000 8 C 3.719058 2.550161 0.000000 9 H 3.916791 4.572301 2.853608 0.000000 10 H 3.417915 5.327657 4.696015 2.487384 0.000000 11 H 2.158442 4.696014 5.327658 4.314222 2.482738 12 H 1.087970 2.853606 4.572301 5.004728 4.314222 13 H 3.256323 1.106013 2.852699 5.052968 5.993273 14 H 4.274797 2.852699 1.106013 3.458676 5.402547 15 S 3.729060 1.807560 1.807561 4.268062 5.566047 16 O 3.862713 2.705662 2.705658 4.384234 5.324939 17 O 5.032980 2.699842 2.699847 5.446393 6.966012 18 H 2.762879 1.100663 3.594585 5.469773 5.876829 19 H 4.541222 3.594585 1.100663 2.634046 4.810107 11 12 13 14 15 11 H 0.000000 12 H 2.487384 0.000000 13 H 5.402546 3.458674 0.000000 14 H 5.993273 5.052967 2.711447 0.000000 15 S 5.566047 4.268062 2.442683 2.442684 0.000000 16 O 5.324942 4.384239 3.632615 3.632612 1.445713 17 O 6.966010 5.446387 2.884919 2.884925 1.442051 18 H 4.810105 2.634044 1.743994 3.935947 2.486315 19 H 5.876830 5.469773 3.935946 1.743994 2.486315 16 17 18 19 16 O 0.000000 17 O 2.452748 0.000000 18 H 3.028270 3.193398 0.000000 19 H 3.028263 3.193405 4.591704 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680545 0.7482653 0.6793454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7789104990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000194 0.000000 0.000597 Rot= 1.000000 0.000000 -0.000127 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) = -0.813971489513E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001565331 -0.000130442 0.004697472 2 6 -0.001565364 0.000130387 0.004697465 3 6 -0.000196759 0.000192810 0.000147926 4 6 0.001255144 -0.000041580 -0.003347397 5 6 0.001255179 0.000041625 -0.003347378 6 6 -0.000196684 -0.000192818 0.000147945 7 6 -0.000656335 -0.002692554 0.005437790 8 6 -0.000656355 0.002692510 0.005437745 9 1 0.000022547 0.000012933 -0.000078635 10 1 0.000221244 -0.000012724 -0.000536886 11 1 0.000221249 0.000012732 -0.000536882 12 1 0.000022558 -0.000012933 -0.000078632 13 1 0.000144672 -0.000937756 0.000556299 14 1 0.000144670 0.000937747 0.000556290 15 16 -0.001121571 0.000000031 -0.006083050 16 8 0.002095883 -0.000000140 -0.003624045 17 8 0.000558603 0.000000170 -0.006221120 18 1 0.000008326 0.000066993 0.001087552 19 1 0.000008324 -0.000066989 0.001087542 ------------------------------------------------------------------- Cartesian Forces: Max 0.006221120 RMS 0.002092641 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005770951 at pt 36 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 5.61578 # 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 0.691781 -0.712621 -0.534500 2 6 0 0.691782 0.712619 -0.534502 3 6 0 1.817579 1.414812 -0.116900 4 6 0 2.919170 0.697995 0.376111 5 6 0 2.919169 -0.698000 0.376112 6 6 0 1.817576 -1.414815 -0.116896 7 6 0 -0.682163 -1.280985 -0.699984 8 6 0 -0.682161 1.280984 -0.699989 9 1 0 1.825757 2.502737 -0.116979 10 1 0 3.773704 1.241152 0.778523 11 1 0 3.773701 -1.241157 0.778526 12 1 0 1.825752 -2.502740 -0.116973 13 1 0 -0.982424 -1.380574 -1.759478 14 1 0 -0.982422 1.380570 -1.759483 15 16 0 -1.623044 0.000002 0.152717 16 8 0 -1.349069 0.000008 1.572132 17 8 0 -3.010404 -0.000003 -0.239533 18 1 0 -0.792623 -2.295817 -0.286688 19 1 0 -0.792620 2.295817 -0.286696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425239 0.000000 3 C 2.442904 1.391001 0.000000 4 C 2.789320 2.406384 1.403706 0.000000 5 C 2.406384 2.789321 2.433215 1.395994 0.000000 6 C 1.391001 2.442904 2.829627 2.433214 1.403706 7 C 1.496043 2.426843 3.722367 4.247816 3.803609 8 C 2.426843 1.496044 2.570331 3.803611 4.247817 9 H 3.434931 2.159803 1.087956 2.166976 3.418099 10 H 3.878080 3.391404 2.158325 1.089579 2.156959 11 H 3.391404 3.878080 3.417949 2.156959 1.089579 12 H 2.159802 3.434931 3.917561 3.418099 2.166976 13 H 2.179380 2.947030 4.283954 4.909544 4.499898 14 H 2.947030 2.179380 3.246422 4.499899 4.909544 15 S 2.517641 2.517641 3.729915 4.600957 4.600957 16 O 3.018411 3.018409 3.857739 4.487261 4.487263 17 O 3.781667 3.781668 5.032509 6.002171 6.002170 18 H 2.184348 3.363860 4.539906 4.814521 4.095085 19 H 3.363860 2.184348 2.760098 4.095087 4.814523 6 7 8 9 10 6 C 0.000000 7 C 2.570330 0.000000 8 C 3.722367 2.561969 0.000000 9 H 3.917561 4.576692 2.849953 0.000000 10 H 3.417949 5.329344 4.694925 2.487572 0.000000 11 H 2.158325 4.694923 5.329345 4.314297 2.482309 12 H 1.087956 2.849952 4.576692 5.005477 4.314297 13 H 3.246421 1.105714 2.880376 5.065944 5.994635 14 H 4.283953 2.880376 1.105713 3.441358 5.392740 15 S 3.729915 1.803686 1.803686 4.269736 5.572878 16 O 3.857743 2.692251 2.692248 4.381354 5.330389 17 O 5.032506 2.696968 2.696972 5.446758 6.971443 18 H 2.760096 1.101317 3.602294 5.469080 5.873343 19 H 4.539907 3.602294 1.101317 2.632018 4.806072 11 12 13 14 15 11 H 0.000000 12 H 2.487573 0.000000 13 H 5.392739 3.441357 0.000000 14 H 5.994635 5.065943 2.761143 0.000000 15 S 5.572878 4.269736 2.443946 2.443947 0.000000 16 O 5.330392 4.381359 3.624922 3.624919 1.445614 17 O 6.971441 5.446753 2.885985 2.885990 1.441744 18 H 4.806070 2.632016 1.744364 3.964967 2.480617 19 H 5.873345 5.469080 3.964967 1.744364 2.480616 16 17 18 19 16 O 0.000000 17 O 2.458081 0.000000 18 H 3.005937 3.192419 0.000000 19 H 3.005930 3.192425 4.591634 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763101 0.7491860 0.6784553 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8737520406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000256 0.000000 0.000566 Rot= 1.000000 0.000000 -0.000133 0.000000 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) = -0.824734309703E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-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 -0.001139058 -0.000096959 0.004012569 2 6 -0.001139077 0.000096912 0.004012555 3 6 0.000008052 0.000101452 0.000275246 4 6 0.001466175 -0.000027457 -0.003212729 5 6 0.001466202 0.000027502 -0.003212715 6 6 0.000008114 -0.000101454 0.000275265 7 6 -0.000354644 -0.002247356 0.004610947 8 6 -0.000354649 0.002247317 0.004610896 9 1 0.000020883 0.000006598 -0.000027881 10 1 0.000229420 -0.000011553 -0.000522755 11 1 0.000229425 0.000011560 -0.000522752 12 1 0.000020893 -0.000006598 -0.000027878 13 1 0.000141015 -0.000766472 0.000489908 14 1 0.000141015 0.000766464 0.000489900 15 16 -0.001865418 0.000000011 -0.004558057 16 8 0.000845101 -0.000000132 -0.002623386 17 8 0.000217584 0.000000163 -0.005856753 18 1 0.000029485 0.000069494 0.000893814 19 1 0.000029484 -0.000069491 0.000893805 ------------------------------------------------------------------- Cartesian Forces: Max 0.005856753 RMS 0.001791621 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006346875 at pt 36 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 5.85982 # 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 0.689058 -0.712806 -0.523990 2 6 0 0.689059 0.712804 -0.523993 3 6 0 1.817860 1.415055 -0.116029 4 6 0 2.923588 0.697889 0.367213 5 6 0 2.923587 -0.697894 0.367214 6 6 0 1.817857 -1.415058 -0.116025 7 6 0 -0.682826 -1.286497 -0.687804 8 6 0 -0.682824 1.286497 -0.687810 9 1 0 1.826505 2.502970 -0.117239 10 1 0 3.781973 1.240989 0.761449 11 1 0 3.781971 -1.240994 0.761452 12 1 0 1.826500 -2.502974 -0.117233 13 1 0 -0.978459 -1.403820 -1.746479 14 1 0 -0.978456 1.403816 -1.746485 15 16 0 -1.625249 0.000002 0.148557 16 8 0 -1.348623 0.000008 1.567448 17 8 0 -3.010175 -0.000002 -0.251532 18 1 0 -0.791619 -2.295496 -0.258556 19 1 0 -0.791616 2.295496 -0.258565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425610 0.000000 3 C 2.443034 1.390605 0.000000 4 C 2.788804 2.405741 1.403739 0.000000 5 C 2.405740 2.788805 2.433250 1.395783 0.000000 6 C 1.390604 2.443035 2.830113 2.433250 1.403739 7 C 1.496002 2.430249 3.725418 4.249361 3.803384 8 C 2.430249 1.496002 2.568439 3.803385 4.249362 9 H 3.435178 2.159613 1.087951 2.167165 3.418159 10 H 3.877601 3.390789 2.158241 1.089589 2.156736 11 H 3.390789 3.877602 3.417938 2.156737 1.089589 12 H 2.159613 3.435179 3.918038 3.418159 2.167165 13 H 2.180044 2.958917 4.292298 4.910280 4.493551 14 H 2.958916 2.180044 3.236958 4.493551 4.910280 15 S 2.513252 2.513252 3.731941 4.607253 4.607253 16 O 3.005722 3.005720 3.855265 4.492148 4.492149 17 O 3.777122 3.777124 5.032959 6.006617 6.006616 18 H 2.183521 3.363440 4.538488 4.811933 4.092270 19 H 3.363440 2.183521 2.757691 4.092272 4.811935 6 7 8 9 10 6 C 0.000000 7 C 2.568438 0.000000 8 C 3.725418 2.572994 0.000000 9 H 3.918038 4.580650 2.846417 0.000000 10 H 3.417937 5.331318 4.694341 2.487678 0.000000 11 H 2.158241 4.694339 5.331319 4.314303 2.481983 12 H 1.087951 2.846416 4.580650 5.005944 4.314303 13 H 3.236957 1.105421 2.906197 5.077918 5.995534 14 H 4.292298 2.906198 1.105421 3.424966 5.383115 15 S 3.731941 1.800762 1.800762 4.272015 5.581554 16 O 3.855268 2.680401 2.680397 4.380004 5.339727 17 O 5.032956 2.694802 2.694806 5.447604 6.978500 18 H 2.757690 1.101893 3.609261 5.468073 5.870679 19 H 4.538489 3.609260 1.101893 2.630129 4.803137 11 12 13 14 15 11 H 0.000000 12 H 2.487679 0.000000 13 H 5.383115 3.424964 0.000000 14 H 5.995534 5.077918 2.807635 0.000000 15 S 5.581554 4.272014 2.445447 2.445448 0.000000 16 O 5.339729 4.380009 3.617992 3.617990 1.445606 17 O 6.978499 5.447599 2.886770 2.886775 1.441558 18 H 4.803136 2.630127 1.744680 3.991709 2.475881 19 H 5.870681 5.468073 3.991709 1.744681 2.475881 16 17 18 19 16 O 0.000000 17 O 2.463624 0.000000 18 H 2.985613 3.192386 0.000000 19 H 2.985607 3.192392 4.590992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842331 0.7495382 0.6772136 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9289647463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000305 0.000000 0.000527 Rot= 1.000000 0.000000 -0.000138 0.000000 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) = -0.834028754795E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.32D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000780226 -0.000072924 0.003446741 2 6 -0.000780239 0.000072885 0.003446723 3 6 0.000192493 0.000035182 0.000335378 4 6 0.001620295 -0.000017977 -0.003076985 5 6 0.001620317 0.000018020 -0.003076975 6 6 0.000192543 -0.000035181 0.000335398 7 6 -0.000165131 -0.001769253 0.003942950 8 6 -0.000165129 0.001769217 0.003942901 9 1 0.000023122 0.000002151 0.000008469 10 1 0.000230073 -0.000010392 -0.000502859 11 1 0.000230077 0.000010398 -0.000502857 12 1 0.000023130 -0.000002151 0.000008471 13 1 0.000132121 -0.000609687 0.000427276 14 1 0.000132120 0.000609679 0.000427268 15 16 -0.002233254 0.000000001 -0.003385026 16 8 -0.000380586 -0.000000123 -0.001804963 17 8 0.000040528 0.000000153 -0.005432960 18 1 0.000033872 0.000071385 0.000730529 19 1 0.000033872 -0.000071383 0.000730520 ------------------------------------------------------------------- Cartesian Forces: Max 0.005432960 RMS 0.001562098 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006618456 at pt 36 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.10380 # 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 0.686988 -0.712952 -0.513649 2 6 0 0.686989 0.712950 -0.513651 3 6 0 1.818718 1.415166 -0.114939 4 6 0 2.929019 0.697792 0.357511 5 6 0 2.929018 -0.697796 0.357513 6 6 0 1.818715 -1.415170 -0.114936 7 6 0 -0.683076 -1.291339 -0.675889 8 6 0 -0.683075 1.291338 -0.675894 9 1 0 1.827487 2.503085 -0.116450 10 1 0 3.791436 1.240885 0.742868 11 1 0 3.791434 -1.240890 0.742871 12 1 0 1.827483 -2.503088 -0.116444 13 1 0 -0.974210 -1.424769 -1.733642 14 1 0 -0.974207 1.424765 -1.733648 15 16 0 -1.628052 0.000002 0.145070 16 8 0 -1.350941 0.000008 1.563903 17 8 0 -3.010211 -0.000002 -0.264176 18 1 0 -0.790421 -2.294816 -0.232294 19 1 0 -0.790418 2.294816 -0.232303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425902 0.000000 3 C 2.443086 1.390283 0.000000 4 C 2.788515 2.405379 1.403782 0.000000 5 C 2.405379 2.788516 2.433226 1.395588 0.000000 6 C 1.390283 2.443086 2.830336 2.433225 1.403782 7 C 1.495972 2.433224 3.728111 4.251093 3.803608 8 C 2.433224 1.495972 2.566899 3.803609 4.251094 9 H 3.435316 2.159418 1.087955 2.167278 3.418135 10 H 3.877359 3.390449 2.158199 1.089593 2.156559 11 H 3.390449 3.877359 3.417906 2.156559 1.089593 12 H 2.159418 3.435317 3.918264 3.418135 2.167278 13 H 2.180515 2.969479 4.299520 4.910537 4.487383 14 H 2.969478 2.180515 3.228117 4.487383 4.910538 15 S 2.510304 2.510304 3.735039 4.615077 4.615078 16 O 2.996279 2.996277 3.855894 4.501148 4.501150 17 O 3.773569 3.773570 5.034235 6.012309 6.012308 18 H 2.182703 3.362820 4.537107 4.810177 4.090546 19 H 3.362820 2.182703 2.755930 4.090548 4.810178 6 7 8 9 10 6 C 0.000000 7 C 2.566898 0.000000 8 C 3.728111 2.582678 0.000000 9 H 3.918264 4.584055 2.843278 0.000000 10 H 3.417906 5.333507 4.694324 2.487704 0.000000 11 H 2.158199 4.694323 5.333508 4.314263 2.481775 12 H 1.087955 2.843277 4.584055 5.006173 4.314263 13 H 3.228116 1.105171 2.929305 5.088502 5.995848 14 H 4.299520 2.929306 1.105171 3.409926 5.373853 15 S 3.735039 1.798475 1.798476 4.274877 5.591780 16 O 3.855897 2.670259 2.670257 4.380797 5.353309 17 O 5.034233 2.693068 2.693072 5.448907 6.986869 18 H 2.755929 1.102390 3.615080 5.466874 5.869032 19 H 4.537108 3.615080 1.102390 2.628731 4.801574 11 12 13 14 15 11 H 0.000000 12 H 2.487704 0.000000 13 H 5.373852 3.409924 0.000000 14 H 5.995848 5.088501 2.849534 0.000000 15 S 5.591781 4.274877 2.446842 2.446843 0.000000 16 O 5.353311 4.380803 3.611885 3.611883 1.445641 17 O 6.986868 5.448903 2.886969 2.886974 1.441473 18 H 4.801573 2.628730 1.744937 4.015360 2.471885 19 H 5.869033 5.466875 4.015360 1.744937 2.471885 16 17 18 19 16 O 0.000000 17 O 2.468815 0.000000 18 H 2.967612 3.192907 0.000000 19 H 2.967606 3.192912 4.589632 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3918883 0.7493130 0.6756506 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9470214233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000346 0.000000 0.000475 Rot= 1.000000 0.000000 -0.000141 0.000000 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) = -0.842180948066E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.12D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-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 -0.000492397 -0.000054996 0.002996523 2 6 -0.000492406 0.000054963 0.002996507 3 6 0.000348492 -0.000008110 0.000342761 4 6 0.001710808 -0.000010839 -0.002943675 5 6 0.001710828 0.000010877 -0.002943666 6 6 0.000348528 0.000008116 0.000342781 7 6 -0.000031617 -0.001345199 0.003401924 8 6 -0.000031610 0.001345164 0.003401878 9 1 0.000028305 -0.000000917 0.000029606 10 1 0.000225169 -0.000009583 -0.000480552 11 1 0.000225172 0.000009589 -0.000480551 12 1 0.000028312 0.000000918 0.000029610 13 1 0.000121878 -0.000476942 0.000368856 14 1 0.000121878 0.000476935 0.000368849 15 16 -0.002376363 -0.000000006 -0.002471802 16 8 -0.001480784 -0.000000112 -0.001140538 17 8 -0.000028946 0.000000142 -0.005013098 18 1 0.000032378 0.000068471 0.000597297 19 1 0.000032377 -0.000068468 0.000597288 ------------------------------------------------------------------- Cartesian Forces: Max 0.005013098 RMS 0.001397426 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006471795 at pt 47 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24394 NET REACTION COORDINATE UP TO THIS POINT = 6.34774 # 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 0.685583 -0.713061 -0.503563 2 6 0 0.685584 0.713059 -0.503566 3 6 0 1.820162 1.415178 -0.113777 4 6 0 2.935288 0.697703 0.347184 5 6 0 2.935287 -0.697707 0.347186 6 6 0 1.820159 -1.415182 -0.113773 7 6 0 -0.682950 -1.295394 -0.664377 8 6 0 -0.682948 1.295393 -0.664382 9 1 0 1.828819 2.503109 -0.114963 10 1 0 3.801796 1.240833 0.723198 11 1 0 3.801794 -1.240838 0.723201 12 1 0 1.828815 -2.503113 -0.114956 13 1 0 -0.969770 -1.443021 -1.721225 14 1 0 -0.969768 1.443016 -1.721231 15 16 0 -1.631265 0.000002 0.142268 16 8 0 -1.356226 0.000007 1.561554 17 8 0 -3.010352 -0.000002 -0.277182 18 1 0 -0.789156 -2.293835 -0.208280 19 1 0 -0.789153 2.293836 -0.208289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426120 0.000000 3 C 2.443073 1.390026 0.000000 4 C 2.788404 2.405239 1.403838 0.000000 5 C 2.405239 2.788404 2.433162 1.395410 0.000000 6 C 1.390026 2.443073 2.830361 2.433161 1.403838 7 C 1.495946 2.435699 3.730406 4.252920 3.804224 8 C 2.435699 1.495946 2.565750 3.804225 4.252921 9 H 3.435368 2.159231 1.087966 2.167336 3.418052 10 H 3.877297 3.390320 2.158193 1.089594 2.156424 11 H 3.390320 3.877297 3.417868 2.156424 1.089594 12 H 2.159231 3.435368 3.918301 3.418051 2.167336 13 H 2.180765 2.978519 4.305452 4.910244 4.481438 14 H 2.978518 2.180765 3.219998 4.481438 4.910244 15 S 2.508653 2.508653 3.739068 4.624086 4.624087 16 O 2.990345 2.990343 3.859907 4.514262 4.514264 17 O 3.770893 3.770895 5.036198 6.018908 6.018907 18 H 2.181948 3.362063 4.535885 4.809295 4.089944 19 H 3.362063 2.181948 2.754904 4.089945 4.809297 6 7 8 9 10 6 C 0.000000 7 C 2.565749 0.000000 8 C 3.730407 2.590787 0.000000 9 H 3.918301 4.586880 2.840671 0.000000 10 H 3.417868 5.335800 4.694815 2.487668 0.000000 11 H 2.158193 4.694814 5.335801 4.314197 2.481672 12 H 1.087966 2.840670 4.586880 5.006222 4.314196 13 H 3.219998 1.104983 2.949253 5.097462 5.995509 14 H 4.305451 2.949253 1.104983 3.396466 5.365066 15 S 3.739068 1.796671 1.796672 4.278305 5.603150 16 O 3.859910 2.661979 2.661977 4.384146 5.371004 17 O 5.036196 2.691610 2.691613 5.450638 6.996127 18 H 2.754903 1.102810 3.619651 5.465636 5.868422 19 H 4.535886 3.619650 1.102810 2.627981 4.801385 11 12 13 14 15 11 H 0.000000 12 H 2.487668 0.000000 13 H 5.365065 3.396465 0.000000 14 H 5.995509 5.097462 2.886037 0.000000 15 S 5.603150 4.278305 2.447958 2.447958 0.000000 16 O 5.371006 4.384151 3.606704 3.606702 1.445689 17 O 6.996126 5.450634 2.886440 2.886445 1.441464 18 H 4.801384 2.627980 1.745139 4.035554 2.468546 19 H 5.868424 5.465637 4.035554 1.745139 2.468546 16 17 18 19 16 O 0.000000 17 O 2.473273 0.000000 18 H 2.952219 3.193764 0.000000 19 H 2.952214 3.193769 4.587671 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3991897 0.7485501 0.6738221 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9309090137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000377 0.000000 0.000410 Rot= 1.000000 0.000000 -0.000142 0.000000 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) = -0.849499433405E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.47D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.87D-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 -0.000271564 -0.000041001 0.002646999 2 6 -0.000271568 0.000040973 0.002646981 3 6 0.000472203 -0.000033166 0.000313343 4 6 0.001744847 -0.000005169 -0.002814937 5 6 0.001744861 0.000005201 -0.002814931 6 6 0.000472233 0.000033172 0.000313365 7 6 0.000067973 -0.001005055 0.002976129 8 6 0.000067979 0.001005024 0.002976088 9 1 0.000034847 -0.000002909 0.000038191 10 1 0.000216802 -0.000009050 -0.000457580 11 1 0.000216805 0.000009055 -0.000457580 12 1 0.000034852 0.000002909 0.000038194 13 1 0.000112024 -0.000371613 0.000317265 14 1 0.000112023 0.000371607 0.000317258 15 16 -0.002392946 -0.000000009 -0.001765835 16 8 -0.002388906 -0.000000101 -0.000620733 17 8 -0.000032052 0.000000129 -0.004638647 18 1 0.000029793 0.000061586 0.000493218 19 1 0.000029793 -0.000061583 0.000493210 ------------------------------------------------------------------- Cartesian Forces: Max 0.004638647 RMS 0.001287324 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005934405 at pt 47 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 6.59171 # 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 0.684791 -0.713135 -0.493812 2 6 0 0.684792 0.713133 -0.493815 3 6 0 1.822138 1.415126 -0.112679 4 6 0 2.942140 0.697624 0.336465 5 6 0 2.942139 -0.697629 0.336467 6 6 0 1.822136 -1.415129 -0.112675 7 6 0 -0.682485 -1.298678 -0.653357 8 6 0 -0.682483 1.298676 -0.653363 9 1 0 1.830556 2.503073 -0.113170 10 1 0 3.812686 1.240820 0.702928 11 1 0 3.812684 -1.240825 0.702931 12 1 0 1.830552 -2.503077 -0.113163 13 1 0 -0.965236 -1.458557 -1.709395 14 1 0 -0.965233 1.458552 -1.709401 15 16 0 -1.634716 0.000002 0.140124 16 8 0 -1.364295 0.000007 1.560338 17 8 0 -3.010465 -0.000001 -0.290302 18 1 0 -0.787865 -2.292656 -0.186605 19 1 0 -0.787862 2.292657 -0.186614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426268 0.000000 3 C 2.443014 1.389825 0.000000 4 C 2.788410 2.405249 1.403903 0.000000 5 C 2.405249 2.788410 2.433077 1.395253 0.000000 6 C 1.389825 2.443014 2.830255 2.433077 1.403903 7 C 1.495914 2.437679 3.732318 4.254747 3.805116 8 C 2.437679 1.495914 2.564961 3.805117 4.254748 9 H 3.435355 2.159063 1.087980 2.167357 3.417935 10 H 3.877352 3.390335 2.158212 1.089590 2.156323 11 H 3.390334 3.877352 3.417831 2.156323 1.089590 12 H 2.159063 3.435355 3.918211 3.417935 2.167357 13 H 2.180798 2.986045 4.310105 4.909404 4.475728 14 H 2.986044 2.180798 3.212607 4.475728 4.909404 15 S 2.508097 2.508097 3.743838 4.633879 4.633880 16 O 2.987785 2.987783 3.867156 4.530995 4.530996 17 O 3.768938 3.768939 5.038669 6.026029 6.026029 18 H 2.181279 3.361229 4.534890 4.809191 4.090311 19 H 3.361229 2.181279 2.754564 4.090312 4.809192 6 7 8 9 10 6 C 0.000000 7 C 2.564961 0.000000 8 C 3.732318 2.597354 0.000000 9 H 3.918211 4.589170 2.838617 0.000000 10 H 3.417831 5.338082 4.695681 2.487597 0.000000 11 H 2.158212 4.695680 5.338083 4.314119 2.481645 12 H 1.087980 2.838616 4.589170 5.006150 4.314119 13 H 3.212606 1.104864 2.966056 5.104792 5.994537 14 H 4.310105 2.966056 1.104864 3.384584 5.356794 15 S 3.743839 1.795251 1.795251 4.282246 5.615209 16 O 3.867159 2.655540 2.655538 4.390107 5.392207 17 O 5.038668 2.690328 2.690330 5.452728 7.005822 18 H 2.754564 1.103157 3.623070 5.464480 5.868713 19 H 4.534891 3.623070 1.103157 2.627885 4.802362 11 12 13 14 15 11 H 0.000000 12 H 2.487597 0.000000 13 H 5.356794 3.384583 0.000000 14 H 5.994537 5.104791 2.917110 0.000000 15 S 5.615209 4.282247 2.448738 2.448739 0.000000 16 O 5.392209 4.390111 3.602472 3.602471 1.445730 17 O 7.005821 5.452725 2.885164 2.885168 1.441510 18 H 4.802361 2.627884 1.745299 4.052398 2.465804 19 H 5.868714 5.464480 4.052398 1.745299 2.465804 16 17 18 19 16 O 0.000000 17 O 2.476842 0.000000 18 H 2.939453 3.194835 0.000000 19 H 2.939449 3.194839 4.585313 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060332 0.7473372 0.6718018 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8856339619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000400 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000141 0.000000 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) = -0.856240098471E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.67D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-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 -0.000108741 -0.000029949 0.002378026 2 6 -0.000108743 0.000029926 0.002378009 3 6 0.000563726 -0.000045785 0.000262687 4 6 0.001736514 -0.000000899 -0.002692584 5 6 0.001736526 0.000000927 -0.002692578 6 6 0.000563749 0.000045790 0.000262709 7 6 0.000141574 -0.000749160 0.002653556 8 6 0.000141581 0.000749134 0.002653522 9 1 0.000041268 -0.000004032 0.000038326 10 1 0.000206790 -0.000008592 -0.000434903 11 1 0.000206792 0.000008595 -0.000434903 12 1 0.000041272 0.000004033 0.000038330 13 1 0.000103171 -0.000292424 0.000275113 14 1 0.000103171 0.000292418 0.000275108 15 16 -0.002344143 -0.000000008 -0.001228962 16 8 -0.003082255 -0.000000090 -0.000234623 17 8 0.000002187 0.000000113 -0.004327510 18 1 0.000027780 0.000053543 0.000415342 19 1 0.000027780 -0.000053542 0.000415335 ------------------------------------------------------------------- Cartesian Forces: Max 0.004327510 RMS 0.001216434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005224457 at pt 47 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 6.83576 # 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 0.684515 -0.713178 -0.484433 2 6 0 0.684516 0.713176 -0.484436 3 6 0 1.824551 1.415035 -0.111743 4 6 0 2.949324 0.697557 0.325567 5 6 0 2.949323 -0.697561 0.325569 6 6 0 1.824549 -1.415039 -0.111739 7 6 0 -0.681739 -1.301295 -0.642822 8 6 0 -0.681737 1.301294 -0.642828 9 1 0 1.832687 2.503000 -0.111391 10 1 0 3.823772 1.240832 0.682484 11 1 0 3.823770 -1.240836 0.682487 12 1 0 1.832683 -2.503003 -0.111384 13 1 0 -0.960693 -1.471699 -1.698165 14 1 0 -0.960690 1.471694 -1.698172 15 16 0 -1.638276 0.000002 0.138560 16 8 0 -1.374695 0.000007 1.560082 17 8 0 -3.010458 -0.000001 -0.303381 18 1 0 -0.786548 -2.291364 -0.167038 19 1 0 -0.786545 2.291364 -0.167048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426354 0.000000 3 C 2.442923 1.389672 0.000000 4 C 2.788483 2.405350 1.403969 0.000000 5 C 2.405349 2.788483 2.432985 1.395118 0.000000 6 C 1.389672 2.442924 2.830074 2.432985 1.403969 7 C 1.495867 2.439227 3.733897 4.256502 3.806165 8 C 2.439228 1.495867 2.564463 3.806165 4.256503 9 H 3.435297 2.158919 1.087995 2.167356 3.417806 10 H 3.877471 3.390435 2.158246 1.089585 2.156250 11 H 3.390435 3.877472 3.417796 2.156250 1.089585 12 H 2.158919 3.435297 3.918047 3.417806 2.167356 13 H 2.180644 2.992245 4.313648 4.908095 4.470237 14 H 2.992244 2.180644 3.205860 4.470237 4.908095 15 S 2.508406 2.508406 3.749153 4.644097 4.644097 16 O 2.988146 2.988145 3.877174 4.550576 4.550578 17 O 3.767522 3.767523 5.041465 6.033338 6.033337 18 H 2.180696 3.360361 4.534125 4.809683 4.091406 19 H 3.360361 2.180696 2.754784 4.091407 4.809684 6 7 8 9 10 6 C 0.000000 7 C 2.564463 0.000000 8 C 3.733898 2.602589 0.000000 9 H 3.918047 4.591015 2.837050 0.000000 10 H 3.417796 5.340269 4.696777 2.487513 0.000000 11 H 2.158246 4.696777 5.340270 4.314042 2.481668 12 H 1.087995 2.837049 4.591015 5.006003 4.314042 13 H 3.205859 1.104809 2.980108 5.110681 5.993031 14 H 4.313647 2.980108 1.104809 3.374082 5.349009 15 S 3.749153 1.794128 1.794128 4.286615 5.627564 16 O 3.877177 2.650728 2.650726 4.398420 5.416076 17 O 5.041463 2.689148 2.689151 5.455083 7.015574 18 H 2.754783 1.103445 3.625541 5.463461 5.869679 19 H 4.534126 3.625541 1.103445 2.628358 4.804200 11 12 13 14 15 11 H 0.000000 12 H 2.487513 0.000000 13 H 5.349008 3.374080 0.000000 14 H 5.993030 5.110680 2.943393 0.000000 15 S 5.627565 4.286615 2.449200 2.449200 0.000000 16 O 5.416078 4.398424 3.599096 3.599094 1.445753 17 O 7.015574 5.455080 2.883202 2.883205 1.441594 18 H 4.804199 2.628357 1.745430 4.066361 2.463572 19 H 5.869681 5.463462 4.066361 1.745431 2.463572 16 17 18 19 16 O 0.000000 17 O 2.479559 0.000000 18 H 2.929034 3.196046 0.000000 19 H 2.929030 3.196049 4.582728 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123732 0.7457844 0.6696629 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8175818915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000413 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000139 0.000000 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) = -0.862585185500E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007411 -0.000021245 0.002169383 2 6 0.000007409 0.000021228 0.002169368 3 6 0.000626583 -0.000051127 0.000203656 4 6 0.001700048 0.000002231 -0.002578076 5 6 0.001700057 -0.000002207 -0.002578071 6 6 0.000626601 0.000051132 0.000203679 7 6 0.000193901 -0.000565015 0.002416577 8 6 0.000193907 0.000564992 0.002416548 9 1 0.000046657 -0.000004540 0.000033802 10 1 0.000196298 -0.000008091 -0.000413184 11 1 0.000196300 0.000008094 -0.000413184 12 1 0.000046660 0.000004540 0.000033805 13 1 0.000095442 -0.000235272 0.000243173 14 1 0.000095442 0.000235267 0.000243168 15 16 -0.002265611 -0.000000007 -0.000828058 16 8 -0.003575688 -0.000000079 0.000038047 17 8 0.000055233 0.000000098 -0.004078582 18 1 0.000026675 0.000046556 0.000358976 19 1 0.000026674 -0.000046554 0.000358971 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078582 RMS 0.001169292 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004583644 at pt 47 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 7.07990 # 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 0.684643 -0.713195 -0.475418 2 6 0 0.684644 0.713192 -0.475421 3 6 0 1.827298 1.414925 -0.111020 4 6 0 2.956646 0.697501 0.314636 5 6 0 2.956645 -0.697505 0.314638 6 6 0 1.827296 -1.414928 -0.111016 7 6 0 -0.680775 -1.303389 -0.632689 8 6 0 -0.680773 1.303388 -0.632695 9 1 0 1.835161 2.502905 -0.109822 10 1 0 3.834815 1.240858 0.662144 11 1 0 3.834813 -1.240863 0.662147 12 1 0 1.835157 -2.502909 -0.109815 13 1 0 -0.956210 -1.482937 -1.687438 14 1 0 -0.956207 1.482932 -1.687445 15 16 0 -1.641861 0.000002 0.137474 16 8 0 -1.386902 0.000007 1.560571 17 8 0 -3.010271 -0.000001 -0.316354 18 1 0 -0.785192 -2.290008 -0.149157 19 1 0 -0.785189 2.290009 -0.149167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426387 0.000000 3 C 2.442813 1.389559 0.000000 4 C 2.788592 2.405499 1.404032 0.000000 5 C 2.405499 2.788592 2.432893 1.395006 0.000000 6 C 1.389559 2.442813 2.829853 2.432893 1.404032 7 C 1.495804 2.440431 3.735210 4.258147 3.807275 8 C 2.440431 1.495804 2.564177 3.807276 4.258147 9 H 3.435207 2.158802 1.088010 2.167343 3.417677 10 H 3.877622 3.390584 2.158288 1.089578 2.156199 11 H 3.390584 3.877622 3.417764 2.156199 1.089578 12 H 2.158802 3.435208 3.917841 3.417677 2.167343 13 H 2.180342 2.997394 4.316319 4.906429 4.464935 14 H 2.997393 2.180342 3.199631 4.464935 4.906429 15 S 2.509364 2.509364 3.754840 4.654477 4.654477 16 O 2.990854 2.990852 3.889381 4.572227 4.572228 17 O 3.766476 3.766477 5.044428 6.040592 6.040592 18 H 2.180184 3.359475 4.533550 4.810578 4.092983 19 H 3.359476 2.180184 2.755415 4.092984 4.810579 6 7 8 9 10 6 C 0.000000 7 C 2.564176 0.000000 8 C 3.735211 2.606778 0.000000 9 H 3.917841 4.592516 2.835870 0.000000 10 H 3.417764 5.342316 4.697984 2.487430 0.000000 11 H 2.158288 4.697983 5.342317 4.313971 2.481721 12 H 1.088010 2.835870 4.592516 5.005814 4.313971 13 H 3.199630 1.104807 2.991982 5.115424 5.991120 14 H 4.316318 2.991982 1.104807 3.364665 5.341634 15 S 3.754840 1.793228 1.793228 4.291313 5.639946 16 O 3.889384 2.647233 2.647231 4.408673 5.441802 17 O 5.044427 2.688019 2.688021 5.457601 7.025126 18 H 2.755415 1.103685 3.627286 5.462583 5.871089 19 H 4.533551 3.627286 1.103685 2.629279 4.806597 11 12 13 14 15 11 H 0.000000 12 H 2.487431 0.000000 13 H 5.341634 3.364664 0.000000 14 H 5.991119 5.115423 2.965869 0.000000 15 S 5.639946 4.291313 2.449394 2.449394 0.000000 16 O 5.441804 4.408678 3.596412 3.596411 1.445756 17 O 7.025126 5.457599 2.880650 2.880653 1.441703 18 H 4.806596 2.629278 1.745542 4.078069 2.461744 19 H 5.871090 5.462583 4.078069 1.745542 2.461744 16 17 18 19 16 O 0.000000 17 O 2.481567 0.000000 18 H 2.920512 3.197353 0.000000 19 H 2.920509 3.197356 4.580016 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182261 0.7439961 0.6674631 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7330303890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000418 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000136 0.000000 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) = -0.868648249655E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.19D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-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 0.000088223 -0.000014506 0.002004332 2 6 0.000088221 0.000014492 0.002004319 3 6 0.000665921 -0.000052784 0.000144820 4 6 0.001646533 0.000004492 -0.002472073 5 6 0.001646539 -0.000004474 -0.002472067 6 6 0.000665935 0.000052788 0.000144843 7 6 0.000229446 -0.000436446 0.002245193 8 6 0.000229452 0.000436427 0.002245172 9 1 0.000050674 -0.000004684 0.000027306 10 1 0.000185860 -0.000007555 -0.000392879 11 1 0.000185861 0.000007557 -0.000392878 12 1 0.000050676 0.000004684 0.000027309 13 1 0.000088708 -0.000195189 0.000220292 14 1 0.000088708 0.000195185 0.000220289 15 16 -0.002175768 -0.000000006 -0.000532878 16 8 -0.003903992 -0.000000068 0.000221647 17 8 0.000116331 0.000000084 -0.003880859 18 1 0.000026335 0.000041430 0.000319057 19 1 0.000026335 -0.000041429 0.000319053 ------------------------------------------------------------------- Cartesian Forces: Max 0.003903992 RMS 0.001134485 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004117008 at pt 71 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 7.32410 # 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 0.685077 -0.713190 -0.466733 2 6 0 0.685078 0.713187 -0.466736 3 6 0 1.830284 1.414803 -0.110522 4 6 0 2.963976 0.697455 0.303752 5 6 0 2.963975 -0.697459 0.303754 6 6 0 1.830282 -1.414806 -0.110518 7 6 0 -0.679648 -1.305098 -0.622846 8 6 0 -0.679646 1.305097 -0.622852 9 1 0 1.837909 2.502798 -0.108557 10 1 0 3.845673 1.240894 0.642054 11 1 0 3.845672 -1.240898 0.642057 12 1 0 1.837905 -2.502801 -0.108550 13 1 0 -0.951826 -1.492777 -1.677066 14 1 0 -0.951823 1.492771 -1.677073 15 16 0 -1.645423 0.000002 0.136766 16 8 0 -1.400446 0.000006 1.561600 17 8 0 -3.009874 0.000000 -0.329218 18 1 0 -0.783781 -2.288609 -0.132504 19 1 0 -0.783778 2.288610 -0.132514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426376 0.000000 3 C 2.442691 1.389479 0.000000 4 C 2.788717 2.405675 1.404090 0.000000 5 C 2.405675 2.788718 2.432802 1.394914 0.000000 6 C 1.389478 2.442691 2.829609 2.432802 1.404089 7 C 1.495727 2.441377 3.736321 4.259670 3.808385 8 C 2.441377 1.495727 2.564033 3.808386 4.259671 9 H 3.435096 2.158708 1.088024 2.167323 3.417553 10 H 3.877786 3.390760 2.158335 1.089571 2.156166 11 H 3.390760 3.877786 3.417735 2.156166 1.089571 12 H 2.158707 3.435096 3.917612 3.417553 2.167323 13 H 2.179934 3.001771 4.318358 4.904514 4.459784 14 H 3.001770 2.179934 3.193788 4.459784 4.904513 15 S 2.510793 2.510793 3.760765 4.664856 4.664856 16 O 2.995361 2.995360 3.903237 4.595301 4.595302 17 O 3.765662 3.765663 5.047438 6.047642 6.047642 18 H 2.179725 3.358577 4.533109 4.811712 4.094844 19 H 3.358577 2.179725 2.756328 4.094845 4.811713 6 7 8 9 10 6 C 0.000000 7 C 2.564033 0.000000 8 C 3.736321 2.610194 0.000000 9 H 3.917612 4.593762 2.834972 0.000000 10 H 3.417734 5.344210 4.699215 2.487356 0.000000 11 H 2.158335 4.699214 5.344210 4.313907 2.481792 12 H 1.088024 2.834972 4.593763 5.005599 4.313907 13 H 3.193787 1.104846 3.002256 5.119322 5.988929 14 H 4.318357 3.002256 1.104845 3.356039 5.334582 15 S 3.760766 1.792489 1.792489 4.296251 5.652192 16 O 3.903239 2.644740 2.644739 4.420444 5.468741 17 O 5.047437 2.686904 2.686906 5.460191 7.034324 18 H 2.756327 1.103890 3.628499 5.461814 5.872749 19 H 4.533110 3.628499 1.103890 2.630530 4.809312 11 12 13 14 15 11 H 0.000000 12 H 2.487356 0.000000 13 H 5.334581 3.356038 0.000000 14 H 5.988929 5.119321 2.985548 0.000000 15 S 5.652192 4.296251 2.449377 2.449378 0.000000 16 O 5.468743 4.420448 3.594248 3.594246 1.445741 17 O 7.034324 5.460190 2.877610 2.877612 1.441828 18 H 4.809311 2.630530 1.745640 4.088125 2.460218 19 H 5.872750 5.461815 4.088125 1.745640 2.460218 16 17 18 19 16 O 0.000000 17 O 2.483033 0.000000 18 H 2.913422 3.198738 0.000000 19 H 2.913419 3.198740 4.577220 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236432 0.7420561 0.6652426 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6372009180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000419 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000133 0.000000 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) = -0.874493669525E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.97D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-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 0.000143328 -0.000009368 0.001870449 2 6 0.000143327 0.000009357 0.001870437 3 6 0.000687023 -0.000052797 0.000090845 4 6 0.001583495 0.000006155 -0.002374455 5 6 0.001583500 -0.000006140 -0.002374449 6 6 0.000687032 0.000052800 0.000090866 7 6 0.000252398 -0.000348414 0.002121210 8 6 0.000252403 0.000348401 0.002121194 9 1 0.000053333 -0.000004654 0.000020434 10 1 0.000175679 -0.000007031 -0.000374198 11 1 0.000175679 0.000007033 -0.000374197 12 1 0.000053335 0.000004654 0.000020437 13 1 0.000082778 -0.000167603 0.000204437 14 1 0.000082778 0.000167601 0.000204435 15 16 -0.002083155 -0.000000006 -0.000317588 16 8 -0.004105700 -0.000000059 0.000338992 17 8 0.000179756 0.000000070 -0.003721063 18 1 0.000026505 0.000038051 0.000291108 19 1 0.000026505 -0.000038050 0.000291105 ------------------------------------------------------------------- Cartesian Forces: Max 0.004105700 RMS 0.001105260 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003814812 at pt 71 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 7.56835 # 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 0.685734 -0.713167 -0.458332 2 6 0 0.685735 0.713164 -0.458334 3 6 0 1.833437 1.414675 -0.110241 4 6 0 2.971236 0.697417 0.292948 5 6 0 2.971236 -0.697421 0.292950 6 6 0 1.833435 -1.414678 -0.110236 7 6 0 -0.678402 -1.306535 -0.613187 8 6 0 -0.678400 1.306533 -0.613193 9 1 0 1.840864 2.502683 -0.107620 10 1 0 3.856274 1.240935 0.622263 11 1 0 3.856272 -1.240939 0.622266 12 1 0 1.840860 -2.502686 -0.107613 13 1 0 -0.947563 -1.501649 -1.666903 14 1 0 -0.947561 1.501643 -1.666910 15 16 0 -1.648937 0.000002 0.136348 16 8 0 -1.414959 0.000006 1.563001 17 8 0 -3.009250 0.000000 -0.341994 18 1 0 -0.782302 -2.287172 -0.116673 19 1 0 -0.782299 2.287173 -0.116684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426332 0.000000 3 C 2.442560 1.389426 0.000000 4 C 2.788851 2.405865 1.404139 0.000000 5 C 2.405865 2.788851 2.432714 1.394839 0.000000 6 C 1.389426 2.442560 2.829353 2.432714 1.404139 7 C 1.495638 2.442137 3.737281 4.261076 3.809456 8 C 2.442137 1.495638 2.563977 3.809457 4.261076 9 H 3.434969 2.158633 1.088037 2.167298 3.417435 10 H 3.877953 3.390950 2.158383 1.089564 2.156146 11 H 3.390950 3.877953 3.417706 2.156146 1.089564 12 H 2.158633 3.434969 3.917369 3.417435 2.167298 13 H 2.179452 3.005612 4.319966 4.902438 4.454749 14 H 3.005611 2.179452 3.188218 4.454750 4.902438 15 S 2.512557 2.512557 3.766834 4.675138 4.675138 16 O 3.001218 3.001217 3.918303 4.619320 4.619322 17 O 3.764977 3.764977 5.050409 6.054400 6.054400 18 H 2.179301 3.357661 4.532748 4.812963 4.096845 19 H 3.357661 2.179301 2.757421 4.096846 4.812964 6 7 8 9 10 6 C 0.000000 7 C 2.563977 0.000000 8 C 3.737281 2.613068 0.000000 9 H 3.917369 4.594827 2.834266 0.000000 10 H 3.417706 5.345954 4.700417 2.487291 0.000000 11 H 2.158383 4.700417 5.345954 4.313851 2.481874 12 H 1.088037 2.834266 4.594827 5.005369 4.313851 13 H 3.188217 1.104914 3.011418 5.122632 5.986560 14 H 4.319965 3.011418 1.104914 3.347951 5.327767 15 S 3.766834 1.791865 1.791865 4.301354 5.664219 16 O 3.918305 2.642983 2.642981 4.433367 5.496434 17 O 5.050408 2.685783 2.685785 5.462779 7.043091 18 H 2.757420 1.104070 3.629332 5.461116 5.874517 19 H 4.532748 3.629332 1.104070 2.632016 4.812173 11 12 13 14 15 11 H 0.000000 12 H 2.487291 0.000000 13 H 5.327767 3.347950 0.000000 14 H 5.986559 5.122631 3.003291 0.000000 15 S 5.664219 4.301354 2.449203 2.449203 0.000000 16 O 5.496435 4.433371 3.592451 3.592450 1.445712 17 O 7.043090 5.462778 2.874175 2.874177 1.441965 18 H 4.812172 2.632016 1.745730 4.097031 2.458911 19 H 5.874518 5.461117 4.097031 1.745730 2.458911 16 17 18 19 16 O 0.000000 17 O 2.484103 0.000000 18 H 2.907360 3.200191 0.000000 19 H 2.907358 3.200193 4.574346 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286852 0.7400257 0.6630269 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5340435774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000416 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000131 0.000000 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) = -0.880156266700E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-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 0.000180142 -0.000005509 0.001759009 2 6 0.000180142 0.000005501 0.001758998 3 6 0.000694454 -0.000052160 0.000043689 4 6 0.001515765 0.000007380 -0.002284589 5 6 0.001515767 -0.000007370 -0.002284582 6 6 0.000694461 0.000052163 0.000043710 7 6 0.000266253 -0.000288833 0.002030062 8 6 0.000266257 0.000288824 0.002030051 9 1 0.000054817 -0.000004552 0.000014004 10 1 0.000165831 -0.000006556 -0.000357141 11 1 0.000165832 0.000006558 -0.000357140 12 1 0.000054818 0.000004553 0.000014007 13 1 0.000077494 -0.000148843 0.000193601 14 1 0.000077493 0.000148840 0.000193599 15 16 -0.001991373 -0.000000005 -0.000161453 16 8 -0.004214539 -0.000000050 0.000408630 17 8 0.000242498 0.000000059 -0.003587587 18 1 0.000026944 0.000036005 0.000271568 19 1 0.000026944 -0.000036004 0.000271565 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214539 RMS 0.001078186 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003630841 at pt 71 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 7.81263 # 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 0.686555 -0.713131 -0.450170 2 6 0 0.686556 0.713128 -0.450172 3 6 0 1.836699 1.414542 -0.110156 4 6 0 2.978383 0.697388 0.282233 5 6 0 2.978383 -0.697391 0.282235 6 6 0 1.836698 -1.414546 -0.110152 7 6 0 -0.677070 -1.307787 -0.603625 8 6 0 -0.677068 1.307785 -0.603631 9 1 0 1.843969 2.502562 -0.106999 10 1 0 3.866584 1.240979 0.602772 11 1 0 3.866582 -1.240983 0.602775 12 1 0 1.843965 -2.502566 -0.106991 13 1 0 -0.943429 -1.509887 -1.656830 14 1 0 -0.943427 1.509881 -1.656838 15 16 0 -1.652392 0.000002 0.136151 16 8 0 -1.430169 0.000006 1.564644 17 8 0 -3.008390 0.000000 -0.354711 18 1 0 -0.780749 -2.285692 -0.101348 19 1 0 -0.780746 2.285693 -0.101359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426259 0.000000 3 C 2.442424 1.389397 0.000000 4 C 2.788988 2.406063 1.404181 0.000000 5 C 2.406063 2.788988 2.432627 1.394779 0.000000 6 C 1.389396 2.442424 2.829088 2.432627 1.404181 7 C 1.495539 2.442769 3.738131 4.262371 3.810468 8 C 2.442769 1.495539 2.563970 3.810468 4.262372 9 H 3.434830 2.158575 1.088049 2.167269 3.417324 10 H 3.878120 3.391149 2.158430 1.089558 2.156137 11 H 3.391149 3.878120 3.417676 2.156137 1.089558 12 H 2.158575 3.434830 3.917116 3.417324 2.167269 13 H 2.178922 3.009098 4.321297 4.900270 4.449802 14 H 3.009098 2.178922 3.182831 4.449802 4.900270 15 S 2.514558 2.514558 3.772976 4.685271 4.685271 16 O 3.008082 3.008081 3.934246 4.643948 4.643949 17 O 3.764344 3.764345 5.053279 6.060817 6.060817 18 H 2.178900 3.356722 4.532422 4.814247 4.098890 19 H 3.356723 2.178900 2.758623 4.098891 4.814248 6 7 8 9 10 6 C 0.000000 7 C 2.563970 0.000000 8 C 3.738132 2.615572 0.000000 9 H 3.917116 4.595763 2.833684 0.000000 10 H 3.417676 5.347559 4.701558 2.487235 0.000000 11 H 2.158430 4.701557 5.347560 4.313801 2.481962 12 H 1.088049 2.833683 4.595763 5.005128 4.313801 13 H 3.182831 1.105004 3.019844 5.125555 5.984087 14 H 4.321296 3.019844 1.105004 3.340208 5.321122 15 S 3.772977 1.791321 1.791321 4.306561 5.675989 16 O 3.934249 2.641755 2.641754 4.447151 5.524563 17 O 5.053279 2.684645 2.684646 5.465306 7.051388 18 H 2.758622 1.104233 3.629892 5.460454 5.876299 19 H 4.532423 3.629892 1.104233 2.633665 4.815070 11 12 13 14 15 11 H 0.000000 12 H 2.487235 0.000000 13 H 5.321122 3.340207 0.000000 14 H 5.984086 5.125554 3.019768 0.000000 15 S 5.675989 4.306562 2.448913 2.448913 0.000000 16 O 5.524565 4.447154 3.590903 3.590903 1.445674 17 O 7.051387 5.465305 2.870425 2.870427 1.442109 18 H 4.815069 2.633664 1.745813 4.105166 2.457756 19 H 5.876300 5.460455 4.105166 1.745813 2.457756 16 17 18 19 16 O 0.000000 17 O 2.484895 0.000000 18 H 2.902015 3.201714 0.000000 19 H 2.902013 3.201715 4.571385 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334081 0.7379482 0.6608318 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4264060601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000129 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) = -0.885654751816E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-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 0.000204107 -0.000002637 0.001664001 2 6 0.000204109 0.000002632 0.001663991 3 6 0.000691927 -0.000051301 0.000003775 4 6 0.001446305 0.000008341 -0.002201579 5 6 0.001446305 -0.000008334 -0.002201570 6 6 0.000691933 0.000051304 0.000003794 7 6 0.000273631 -0.000248780 0.001960942 8 6 0.000273634 0.000248774 0.001960934 9 1 0.000055348 -0.000004438 0.000008351 10 1 0.000156372 -0.000006143 -0.000341607 11 1 0.000156372 0.000006144 -0.000341605 12 1 0.000055349 0.000004438 0.000008355 13 1 0.000072726 -0.000136125 0.000186184 14 1 0.000072726 0.000136123 0.000186182 15 16 -0.001901925 -0.000000004 -0.000048650 16 8 -0.004256974 -0.000000044 0.000444547 17 8 0.000303067 0.000000049 -0.003471562 18 1 0.000027494 0.000034909 0.000257760 19 1 0.000027494 -0.000034908 0.000257758 ------------------------------------------------------------------- Cartesian Forces: Max 0.004256974 RMS 0.001051739 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003529174 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.05691 # 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 0.687494 -0.713084 -0.442207 2 6 0 0.687495 0.713081 -0.442210 3 6 0 1.840030 1.414407 -0.110246 4 6 0 2.985392 0.697364 0.271603 5 6 0 2.985392 -0.697368 0.271605 6 6 0 1.840028 -1.414411 -0.110241 7 6 0 -0.675676 -1.308917 -0.594094 8 6 0 -0.675674 1.308916 -0.594100 9 1 0 1.847177 2.502438 -0.106663 10 1 0 3.876594 1.241025 0.583558 11 1 0 3.876592 -1.241029 0.583562 12 1 0 1.847173 -2.502442 -0.106656 13 1 0 -0.939423 -1.517737 -1.646755 14 1 0 -0.939421 1.517731 -1.646762 15 16 0 -1.655781 0.000002 0.136121 16 8 0 -1.445881 0.000006 1.566432 17 8 0 -3.007293 0.000000 -0.367391 18 1 0 -0.779119 -2.284162 -0.086294 19 1 0 -0.779116 2.284163 -0.086305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426165 0.000000 3 C 2.442285 1.389386 0.000000 4 C 2.789126 2.406264 1.404214 0.000000 5 C 2.406264 2.789126 2.432541 1.394732 0.000000 6 C 1.389386 2.442285 2.828818 2.432541 1.404213 7 C 1.495433 2.443314 3.738901 4.263569 3.811410 8 C 2.443314 1.495433 2.563983 3.811410 4.263569 9 H 3.434682 2.158530 1.088061 2.167237 3.417218 10 H 3.878285 3.391353 2.158476 1.089552 2.156136 11 H 3.391353 3.878285 3.417645 2.156136 1.089552 12 H 2.158530 3.434682 3.916857 3.417218 2.167237 13 H 2.178362 3.012365 4.322463 4.898055 4.444916 14 H 3.012364 2.178362 3.177562 4.444916 4.898055 15 S 2.516723 2.516723 3.779145 4.695228 4.695228 16 O 3.015696 3.015695 3.950822 4.668948 4.668949 17 O 3.763713 3.763713 5.056007 6.066869 6.066869 18 H 2.178512 3.355756 4.532099 4.815509 4.100920 19 H 3.355756 2.178512 2.759886 4.100921 4.815510 6 7 8 9 10 6 C 0.000000 7 C 2.563983 0.000000 8 C 3.738901 2.617833 0.000000 9 H 3.916857 4.596608 2.833173 0.000000 10 H 3.417645 5.349040 4.702620 2.487188 0.000000 11 H 2.158476 4.702619 5.349041 4.313756 2.482054 12 H 1.088061 2.833173 4.596608 5.004880 4.313756 13 H 3.177562 1.105108 3.027806 5.128239 5.981562 14 H 4.322462 3.027806 1.105108 3.332668 5.314592 15 S 3.779145 1.790834 1.790834 4.311827 5.687487 16 O 3.950824 2.640903 2.640902 4.461575 5.552919 17 O 5.056006 2.683485 2.683487 5.467728 7.059202 18 H 2.759886 1.104383 3.630258 5.459797 5.878036 19 H 4.532100 3.630258 1.104383 2.635426 4.817933 11 12 13 14 15 11 H 0.000000 12 H 2.487188 0.000000 13 H 5.314592 3.332667 0.000000 14 H 5.981562 5.128238 3.035468 0.000000 15 S 5.687488 4.311827 2.448540 2.448540 0.000000 16 O 5.552921 4.461578 3.589515 3.589514 1.445630 17 O 7.059202 5.467727 2.866423 2.866425 1.442258 18 H 4.817933 2.635426 1.745893 4.112803 2.456707 19 H 5.878037 5.459798 4.112803 1.745893 2.456707 16 17 18 19 16 O 0.000000 17 O 2.485493 0.000000 18 H 2.897154 3.203306 0.000000 19 H 2.897152 3.203308 4.568325 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378590 0.7358532 0.6586671 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3162972603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 -0.000128 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) = -0.890999524743E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219080 -0.000000533 0.001581274 2 6 0.000219080 0.000000529 0.001581266 3 6 0.000682253 -0.000050384 -0.000029309 4 6 0.001376975 0.000009096 -0.002124492 5 6 0.001376976 -0.000009092 -0.002124483 6 6 0.000682255 0.000050386 -0.000029289 7 6 0.000276475 -0.000221845 0.001906168 8 6 0.000276479 0.000221842 0.001906162 9 1 0.000055142 -0.000004325 0.000003575 10 1 0.000147316 -0.000005794 -0.000327416 11 1 0.000147316 0.000005794 -0.000327415 12 1 0.000055142 0.000004326 0.000003578 13 1 0.000068406 -0.000127468 0.000181018 14 1 0.000068406 0.000127467 0.000181017 15 16 -0.001815334 -0.000000003 0.000032658 16 8 -0.004252631 -0.000000037 0.000456937 17 8 0.000360587 0.000000039 -0.003366766 18 1 0.000028038 0.000034457 0.000247759 19 1 0.000028038 -0.000034456 0.000247758 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252631 RMS 0.001025340 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003483955 at pt 71 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.30121 # 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 0.688519 -0.713028 -0.434412 2 6 0 0.688520 0.713026 -0.434415 3 6 0 1.843396 1.414270 -0.110488 4 6 0 2.992251 0.697346 0.261046 5 6 0 2.992250 -0.697349 0.261048 6 6 0 1.843394 -1.414273 -0.110483 7 6 0 -0.674237 -1.309970 -0.584547 8 6 0 -0.674236 1.309968 -0.584553 9 1 0 1.850451 2.502312 -0.106579 10 1 0 3.886306 1.241072 0.564589 11 1 0 3.886304 -1.241076 0.564593 12 1 0 1.850447 -2.502315 -0.106571 13 1 0 -0.935540 -1.525371 -1.636612 14 1 0 -0.935538 1.525364 -1.636619 15 16 0 -1.659104 0.000002 0.136219 16 8 0 -1.461957 0.000006 1.568296 17 8 0 -3.005956 0.000000 -0.380050 18 1 0 -0.777413 -2.282574 -0.071348 19 1 0 -0.777410 2.282576 -0.071359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426054 0.000000 3 C 2.442143 1.389392 0.000000 4 C 2.789264 2.406467 1.404238 0.000000 5 C 2.406467 2.789264 2.432456 1.394695 0.000000 6 C 1.389392 2.442144 2.828543 2.432455 1.404238 7 C 1.495321 2.443800 3.739611 4.264678 3.812278 8 C 2.443800 1.495321 2.563998 3.812278 4.264678 9 H 3.434526 2.158495 1.088072 2.167201 3.417117 10 H 3.878447 3.391559 2.158520 1.089547 2.156143 11 H 3.391559 3.878447 3.417612 2.156143 1.089547 12 H 2.158495 3.434526 3.916593 3.417117 2.167201 13 H 2.177787 3.015505 4.323543 4.895826 4.440075 14 H 3.015504 2.177787 3.172364 4.440076 4.895826 15 S 2.519001 2.519001 3.785303 4.704994 4.704994 16 O 3.023873 3.023872 3.967848 4.694162 4.694163 17 O 3.763046 3.763046 5.058561 6.072543 6.072543 18 H 2.178129 3.354757 4.531758 4.816718 4.102899 19 H 3.354758 2.178129 2.761179 4.102900 4.816719 6 7 8 9 10 6 C 0.000000 7 C 2.563998 0.000000 8 C 3.739611 2.619938 0.000000 9 H 3.916593 4.597390 2.832699 0.000000 10 H 3.417612 5.350410 4.703596 2.487147 0.000000 11 H 2.158520 4.703595 5.350410 4.313714 2.482148 12 H 1.088072 2.832698 4.597390 5.004627 4.313714 13 H 3.172363 1.105223 3.035499 5.130786 5.979021 14 H 4.323543 3.035499 1.105223 3.325234 5.308137 15 S 3.785304 1.790388 1.790388 4.317114 5.698712 16 O 3.967850 2.640317 2.640316 4.476471 5.581361 17 O 5.058561 2.682304 2.682305 5.470012 7.066532 18 H 2.761179 1.104526 3.630480 5.459125 5.879692 19 H 4.531758 3.630480 1.104526 2.637266 4.820726 11 12 13 14 15 11 H 0.000000 12 H 2.487147 0.000000 13 H 5.308136 3.325233 0.000000 14 H 5.979021 5.130785 3.050735 0.000000 15 S 5.698713 4.317115 2.448108 2.448108 0.000000 16 O 5.581363 4.476474 3.588220 3.588220 1.445584 17 O 7.066532 5.470012 2.862224 2.862226 1.442410 18 H 4.820726 2.637266 1.745971 4.120131 2.455731 19 H 5.879693 5.459125 4.120131 1.745971 2.455731 16 17 18 19 16 O 0.000000 17 O 2.485958 0.000000 18 H 2.892612 3.204973 0.000000 19 H 2.892611 3.204974 4.565150 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420756 0.7337607 0.6565387 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2051203094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 -0.000127 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) = -0.896196804425E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227772 0.000000980 0.001507917 2 6 0.000227773 -0.000000981 0.001507910 3 6 0.000667552 -0.000049459 -0.000056304 4 6 0.001308888 0.000009690 -0.002052439 5 6 0.001308888 -0.000009688 -0.002052430 6 6 0.000667554 0.000049461 -0.000056286 7 6 0.000276160 -0.000203590 0.001860461 8 6 0.000276163 0.000203590 0.001860457 9 1 0.000054383 -0.000004221 -0.000000361 10 1 0.000138675 -0.000005504 -0.000314389 11 1 0.000138675 0.000005504 -0.000314387 12 1 0.000054383 0.000004221 -0.000000358 13 1 0.000064479 -0.000121476 0.000177298 14 1 0.000064479 0.000121475 0.000177297 15 16 -0.001731792 -0.000000003 0.000091102 16 8 -0.004215659 -0.000000031 0.000453076 17 8 0.000414613 0.000000032 -0.003268995 18 1 0.000028508 0.000034438 0.000240215 19 1 0.000028508 -0.000034437 0.000240215 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215659 RMS 0.000998845 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003479476 at pt 71 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54550 # 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 0.689608 -0.712966 -0.426756 2 6 0 0.689609 0.712963 -0.426759 3 6 0 1.846776 1.414131 -0.110861 4 6 0 2.998953 0.697332 0.250553 5 6 0 2.998952 -0.697335 0.250555 6 6 0 1.846774 -1.414134 -0.110856 7 6 0 -0.672766 -1.310974 -0.574954 8 6 0 -0.672764 1.310973 -0.574960 9 1 0 1.853761 2.502183 -0.106712 10 1 0 3.895728 1.241120 0.545832 11 1 0 3.895726 -1.241124 0.545836 12 1 0 1.853758 -2.502186 -0.106704 13 1 0 -0.931773 -1.532906 -1.626357 14 1 0 -0.931771 1.532900 -1.626364 15 16 0 -1.662358 0.000002 0.136414 16 8 0 -1.478298 0.000006 1.570184 17 8 0 -3.004382 0.000001 -0.392699 18 1 0 -0.775635 -2.280923 -0.056396 19 1 0 -0.775632 2.280924 -0.056407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425929 0.000000 3 C 2.442001 1.389411 0.000000 4 C 2.789402 2.406671 1.404255 0.000000 5 C 2.406671 2.789402 2.432369 1.394667 0.000000 6 C 1.389411 2.442001 2.828265 2.432369 1.404255 7 C 1.495205 2.444248 3.740276 4.265709 3.813073 8 C 2.444248 1.495205 2.564002 3.813074 4.265709 9 H 3.434365 2.158469 1.088083 2.167162 3.417019 10 H 3.878606 3.391767 2.158561 1.089541 2.156155 11 H 3.391767 3.878606 3.417576 2.156155 1.089541 12 H 2.158469 3.434365 3.916325 3.417019 2.167162 13 H 2.177205 3.018583 4.324591 4.893604 4.435265 14 H 3.018582 2.177204 3.167203 4.435265 4.893604 15 S 2.521354 2.521354 3.791428 4.714565 4.714565 16 O 3.032477 3.032476 3.985195 4.719478 4.719479 17 O 3.762319 3.762319 5.060922 6.077835 6.077835 18 H 2.177749 3.353723 4.531382 4.817855 4.104811 19 H 3.353724 2.177749 2.762484 4.104812 4.817856 6 7 8 9 10 6 C 0.000000 7 C 2.564002 0.000000 8 C 3.740277 2.621947 0.000000 9 H 3.916325 4.598125 2.832237 0.000000 10 H 3.417576 5.351680 4.704484 2.487112 0.000000 11 H 2.158561 4.704484 5.351680 4.313674 2.482243 12 H 1.088083 2.832236 4.598125 5.004369 4.313674 13 H 3.167203 1.105345 3.043053 5.133270 5.976487 14 H 4.324590 3.043052 1.105345 3.317836 5.301727 15 S 3.791428 1.789971 1.789971 4.322397 5.709669 16 O 3.985197 2.639918 2.639917 4.491713 5.609797 17 O 5.060922 2.681102 2.681103 5.472135 7.073382 18 H 2.762484 1.104665 3.630593 5.458421 5.881249 19 H 4.531383 3.630593 1.104665 2.639165 4.823431 11 12 13 14 15 11 H 0.000000 12 H 2.487112 0.000000 13 H 5.301727 3.317835 0.000000 14 H 5.976486 5.133269 3.065806 0.000000 15 S 5.709669 4.322398 2.447636 2.447636 0.000000 16 O 5.609798 4.491716 3.586974 3.586973 1.445536 17 O 7.073382 5.472134 2.857870 2.857871 1.442563 18 H 4.823430 2.639165 1.746048 4.127278 2.454806 19 H 5.881250 5.458421 4.127278 1.746048 2.454806 16 17 18 19 16 O 0.000000 17 O 2.486331 0.000000 18 H 2.888275 3.206716 0.000000 19 H 2.888274 3.206717 4.561847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460875 0.7316844 0.6544501 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0938509481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000394 0.000000 0.000155 Rot= 1.000000 0.000000 -0.000126 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) = -0.901250720468E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-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 0.000232074 0.000002048 0.001441845 2 6 0.000232076 -0.000002048 0.001441840 3 6 0.000649419 -0.000048544 -0.000078051 4 6 0.001242680 0.000010175 -0.001984633 5 6 0.001242679 -0.000010175 -0.001984624 6 6 0.000649419 0.000048545 -0.000078034 7 6 0.000273647 -0.000190981 0.001820272 8 6 0.000273649 0.000190982 0.001820270 9 1 0.000053221 -0.000004125 -0.000003544 10 1 0.000130442 -0.000005264 -0.000302349 11 1 0.000130442 0.000005263 -0.000302348 12 1 0.000053221 0.000004125 -0.000003542 13 1 0.000060899 -0.000117189 0.000174477 14 1 0.000060898 0.000117189 0.000174476 15 16 -0.001651355 -0.000000003 0.000132943 16 8 -0.004156087 -0.000000027 0.000438108 17 8 0.000464935 0.000000026 -0.003175519 18 1 0.000028870 0.000034705 0.000234206 19 1 0.000028870 -0.000034704 0.000234206 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156087 RMS 0.000972278 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003506221 at pt 71 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.78980 # 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 0.690743 -0.712898 -0.419219 2 6 0 0.690744 0.712895 -0.419222 3 6 0 1.850152 1.413990 -0.111347 4 6 0 3.005497 0.697322 0.240112 5 6 0 3.005496 -0.697325 0.240115 6 6 0 1.850150 -1.413993 -0.111342 7 6 0 -0.671269 -1.311952 -0.565294 8 6 0 -0.671268 1.311950 -0.565300 9 1 0 1.857086 2.502053 -0.107029 10 1 0 3.904869 1.241167 0.527257 11 1 0 3.904868 -1.241171 0.527260 12 1 0 1.857082 -2.502056 -0.107021 13 1 0 -0.928114 -1.540423 -1.615959 14 1 0 -0.928111 1.540417 -1.615967 15 16 0 -1.665545 0.000002 0.136683 16 8 0 -1.494834 0.000006 1.572057 17 8 0 -3.002573 0.000001 -0.405343 18 1 0 -0.773789 -2.279202 -0.041367 19 1 0 -0.773786 2.279203 -0.041378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425793 0.000000 3 C 2.441857 1.389442 0.000000 4 C 2.789539 2.406875 1.404265 0.000000 5 C 2.406875 2.789539 2.432283 1.394647 0.000000 6 C 1.389442 2.441857 2.827984 2.432283 1.404265 7 C 1.495085 2.444672 3.740908 4.266670 3.813798 8 C 2.444672 1.495085 2.563989 3.813798 4.266670 9 H 3.434199 2.158449 1.088093 2.167120 3.416925 10 H 3.878762 3.391975 2.158599 1.089537 2.156172 11 H 3.391975 3.878762 3.417537 2.156172 1.089537 12 H 2.158449 3.434199 3.916055 3.416925 2.167120 13 H 2.176622 3.021642 4.325641 4.891400 4.430475 14 H 3.021642 2.176621 3.162057 4.430475 4.891400 15 S 2.523756 2.523756 3.797500 4.723938 4.723938 16 O 3.041407 3.041406 4.002765 4.744818 4.744819 17 O 3.761515 3.761515 5.063075 6.082744 6.082744 18 H 2.177368 3.352652 4.530963 4.818913 4.106648 19 H 3.352652 2.177368 2.763790 4.106648 4.818914 6 7 8 9 10 6 C 0.000000 7 C 2.563989 0.000000 8 C 3.740908 2.623902 0.000000 9 H 3.916055 4.598828 2.831771 0.000000 10 H 3.417537 5.352862 4.705286 2.487080 0.000000 11 H 2.158599 4.705286 5.352862 4.313636 2.482338 12 H 1.088093 2.831771 4.598828 5.004109 4.313636 13 H 3.162057 1.105471 3.050555 5.135739 5.973972 14 H 4.325641 3.050555 1.105471 3.310431 5.295343 15 S 3.797501 1.789575 1.789575 4.327653 5.720364 16 O 4.002766 2.639651 2.639650 4.507209 5.638163 17 O 5.063075 2.679884 2.679885 5.474078 7.079759 18 H 2.763790 1.104800 3.630618 5.457674 5.882701 19 H 4.530964 3.630618 1.104800 2.641109 4.826041 11 12 13 14 15 11 H 0.000000 12 H 2.487081 0.000000 13 H 5.295343 3.310430 0.000000 14 H 5.973972 5.135738 3.080840 0.000000 15 S 5.720364 4.327654 2.447135 2.447135 0.000000 16 O 5.638164 4.507211 3.585741 3.585740 1.445489 17 O 7.079759 5.474078 2.853397 2.853398 1.442718 18 H 4.826041 2.641109 1.746125 4.134328 2.453915 19 H 5.882702 5.457675 4.134328 1.746125 2.453915 16 17 18 19 16 O 0.000000 17 O 2.486641 0.000000 18 H 2.884064 3.208539 0.000000 19 H 2.884063 3.208540 4.558405 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499177 0.7296332 0.6524032 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9831657135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000126 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) = -0.906164351533E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-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 0.000233318 0.000002763 0.001381541 2 6 0.000233319 -0.000002762 0.001381536 3 6 0.000628991 -0.000047637 -0.000095377 4 6 0.001178705 0.000010557 -0.001920389 5 6 0.001178703 -0.000010559 -0.001920380 6 6 0.000628990 0.000047637 -0.000095362 7 6 0.000269614 -0.000181972 0.001783275 8 6 0.000269616 0.000181976 0.001783275 9 1 0.000051774 -0.000004035 -0.000006083 10 1 0.000122606 -0.000005065 -0.000291146 11 1 0.000122606 0.000005065 -0.000291145 12 1 0.000051774 0.000004035 -0.000006081 13 1 0.000057624 -0.000113960 0.000172191 14 1 0.000057624 0.000113960 0.000172190 15 16 -0.001573998 -0.000000002 0.000162695 16 8 -0.004080977 -0.000000023 0.000415658 17 8 0.000511489 0.000000020 -0.003084624 18 1 0.000029110 0.000035157 0.000229113 19 1 0.000029110 -0.000035157 0.000229113 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080977 RMS 0.000945723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003555763 at pt 36 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03410 # 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 0.691912 -0.712825 -0.411782 2 6 0 0.691913 0.712823 -0.411785 3 6 0 1.853511 1.413849 -0.111931 4 6 0 3.011883 0.697315 0.229716 5 6 0 3.011882 -0.697319 0.229718 6 6 0 1.853509 -1.413852 -0.111926 7 6 0 -0.669755 -1.312915 -0.555555 8 6 0 -0.669753 1.312913 -0.555561 9 1 0 1.860407 2.501921 -0.107503 10 1 0 3.913740 1.241214 0.508836 11 1 0 3.913739 -1.241218 0.508839 12 1 0 1.860404 -2.501925 -0.107495 13 1 0 -0.924554 -1.547973 -1.605401 14 1 0 -0.924551 1.547966 -1.605409 15 16 0 -1.668666 0.000002 0.137011 16 8 0 -1.511513 0.000005 1.573886 17 8 0 -3.000530 0.000001 -0.417982 18 1 0 -0.771880 -2.277406 -0.026212 19 1 0 -0.771877 2.277407 -0.026223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425648 0.000000 3 C 2.441714 1.389482 0.000000 4 C 2.789674 2.407079 1.404268 0.000000 5 C 2.407079 2.789675 2.432196 1.394633 0.000000 6 C 1.389482 2.441714 2.827700 2.432195 1.404268 7 C 1.494963 2.445081 3.741512 4.267568 3.814455 8 C 2.445081 1.494963 2.563954 3.814455 4.267568 9 H 3.434030 2.158435 1.088104 2.167076 3.416833 10 H 3.878916 3.392184 2.158634 1.089532 2.156192 11 H 3.392184 3.878916 3.417495 2.156192 1.089532 12 H 2.158435 3.434030 3.915782 3.416833 2.167076 13 H 2.176042 3.024711 4.326717 4.889224 4.425698 14 H 3.024711 2.176042 3.156912 4.425699 4.889223 15 S 2.526187 2.526187 3.803507 4.733115 4.733115 16 O 3.050588 3.050587 4.020487 4.770131 4.770131 17 O 3.760623 3.760623 5.065012 6.087271 6.087271 18 H 2.176985 3.351541 4.530495 4.819889 4.108410 19 H 3.351541 2.176985 2.765093 4.108411 4.819889 6 7 8 9 10 6 C 0.000000 7 C 2.563954 0.000000 8 C 3.741512 2.625828 0.000000 9 H 3.915782 4.599505 2.831291 0.000000 10 H 3.417495 5.353964 4.706006 2.487053 0.000000 11 H 2.158634 4.706006 5.353965 4.313600 2.482433 12 H 1.088104 2.831291 4.599505 5.003846 4.313600 13 H 3.156912 1.105600 3.058064 5.138224 5.971487 14 H 4.326717 3.058064 1.105600 3.302990 5.288969 15 S 3.803507 1.789195 1.789195 4.332868 5.730805 16 O 4.020489 2.639476 2.639476 4.522886 5.666419 17 O 5.065012 2.678653 2.678654 5.475830 7.085671 18 H 2.765093 1.104933 3.630569 5.456878 5.884046 19 H 4.530496 3.630569 1.104933 2.643092 4.828560 11 12 13 14 15 11 H 0.000000 12 H 2.487053 0.000000 13 H 5.288969 3.302990 0.000000 14 H 5.971486 5.138223 3.095939 0.000000 15 S 5.730805 4.332869 2.446615 2.446615 0.000000 16 O 5.666420 4.522888 3.584498 3.584498 1.445444 17 O 7.085671 5.475830 2.848835 2.848836 1.442872 18 H 4.828560 2.643092 1.746202 4.141334 2.453050 19 H 5.884047 5.456878 4.141334 1.746202 2.453049 16 17 18 19 16 O 0.000000 17 O 2.486908 0.000000 18 H 2.879926 3.210443 0.000000 19 H 2.879925 3.210444 4.554813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535846 0.7276131 0.6503992 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8735321266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000125 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) = -0.910940238228E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-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 0.000232421 0.000003213 0.001325870 2 6 0.000232422 -0.000003211 0.001325865 3 6 0.000607116 -0.000046738 -0.000109024 4 6 0.001117114 0.000010866 -0.001859143 5 6 0.001117112 -0.000010869 -0.001859134 6 6 0.000607115 0.000046739 -0.000109008 7 6 0.000264528 -0.000175206 0.001747979 8 6 0.000264530 0.000175210 0.001747981 9 1 0.000050133 -0.000003951 -0.000008082 10 1 0.000115148 -0.000004901 -0.000280646 11 1 0.000115147 0.000004900 -0.000280644 12 1 0.000050133 0.000003951 -0.000008079 13 1 0.000054621 -0.000111360 0.000170202 14 1 0.000054620 0.000111361 0.000170202 15 16 -0.001499658 -0.000000002 0.000183610 16 8 -0.003995272 -0.000000020 0.000388268 17 8 0.000554314 0.000000016 -0.002995282 18 1 0.000029228 0.000035726 0.000224532 19 1 0.000029228 -0.000035725 0.000224532 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995272 RMS 0.000919268 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003627682 at pt 36 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.27840 # 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 0.693106 -0.712750 -0.404432 2 6 0 0.693107 0.712747 -0.404435 3 6 0 1.856844 1.413706 -0.112599 4 6 0 3.018113 0.697311 0.219355 5 6 0 3.018112 -0.697315 0.219357 6 6 0 1.856842 -1.413710 -0.112594 7 6 0 -0.668228 -1.313871 -0.545730 8 6 0 -0.668226 1.313870 -0.545737 9 1 0 1.863713 2.501789 -0.108110 10 1 0 3.922350 1.241261 0.490546 11 1 0 3.922349 -1.241265 0.490550 12 1 0 1.863709 -2.501793 -0.108101 13 1 0 -0.921086 -1.555587 -1.594672 14 1 0 -0.921084 1.555581 -1.594679 15 16 0 -1.671721 0.000002 0.137384 16 8 0 -1.528299 0.000005 1.575652 17 8 0 -2.998257 0.000001 -0.430616 18 1 0 -0.769915 -2.275532 -0.010903 19 1 0 -0.769912 2.275533 -0.010914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425496 0.000000 3 C 2.441571 1.389531 0.000000 4 C 2.789809 2.407281 1.404265 0.000000 5 C 2.407281 2.789809 2.432108 1.394625 0.000000 6 C 1.389531 2.441571 2.827416 2.432108 1.404265 7 C 1.494839 2.445481 3.742094 4.268409 3.815050 8 C 2.445481 1.494839 2.563894 3.815050 4.268409 9 H 3.433859 2.158425 1.088114 2.167029 3.416744 10 H 3.879067 3.392393 2.158666 1.089528 2.156216 11 H 3.392393 3.879067 3.417451 2.156216 1.089528 12 H 2.158425 3.433859 3.915508 3.416744 2.167029 13 H 2.175468 3.027808 4.327833 4.887078 4.420929 14 H 3.027808 2.175468 3.151757 4.420929 4.887078 15 S 2.528633 2.528633 3.809439 4.742099 4.742099 16 O 3.059966 3.059966 4.038308 4.795377 4.795377 17 O 3.759635 3.759636 5.066725 6.091421 6.091421 18 H 2.176599 3.350389 4.529976 4.820785 4.110102 19 H 3.350390 2.176599 2.766393 4.110102 4.820785 6 7 8 9 10 6 C 0.000000 7 C 2.563894 0.000000 8 C 3.742095 2.627741 0.000000 9 H 3.915508 4.600163 2.830792 0.000000 10 H 3.417451 5.354996 4.706649 2.487028 0.000000 11 H 2.158666 4.706649 5.354996 4.313564 2.482526 12 H 1.088114 2.830792 4.600163 5.003582 4.313564 13 H 3.151757 1.105731 3.065613 5.140746 5.969034 14 H 4.327832 3.065613 1.105731 3.295495 5.282595 15 S 3.809439 1.788828 1.788828 4.338030 5.741000 16 O 4.038310 2.639367 2.639366 4.538692 5.694537 17 O 5.066725 2.677414 2.677414 5.477381 7.091126 18 H 2.766393 1.105066 3.630453 5.456028 5.885289 19 H 4.529976 3.630453 1.105066 2.645112 4.830994 11 12 13 14 15 11 H 0.000000 12 H 2.487028 0.000000 13 H 5.282595 3.295494 0.000000 14 H 5.969034 5.140746 3.111168 0.000000 15 S 5.741000 4.338030 2.446084 2.446084 0.000000 16 O 5.694538 4.538694 3.583229 3.583228 1.445401 17 O 7.091126 5.477381 2.844207 2.844208 1.443025 18 H 4.830994 2.645112 1.746280 4.148327 2.452202 19 H 5.885290 5.456028 4.148328 1.746280 2.452202 16 17 18 19 16 O 0.000000 17 O 2.487144 0.000000 18 H 2.875826 3.212431 0.000000 19 H 2.875825 3.212432 4.551065 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571025 0.7256279 0.6484384 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7652725288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000374 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000125 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) = -0.915580638363E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-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 0.000230024 0.000003457 0.001273974 2 6 0.000230025 -0.000003454 0.001273969 3 6 0.000584399 -0.000045845 -0.000119641 4 6 0.001057949 0.000011113 -0.001800422 5 6 0.001057947 -0.000011116 -0.001800414 6 6 0.000584397 0.000045845 -0.000119626 7 6 0.000258718 -0.000169793 0.001713462 8 6 0.000258720 0.000169798 0.001713464 9 1 0.000048362 -0.000003871 -0.000009635 10 1 0.000108047 -0.000004764 -0.000270737 11 1 0.000108046 0.000004763 -0.000270735 12 1 0.000048362 0.000003871 -0.000009632 13 1 0.000051854 -0.000109111 0.000168358 14 1 0.000051854 0.000109112 0.000168358 15 16 -0.001428240 -0.000000001 0.000198025 16 8 -0.003902428 -0.000000017 0.000357739 17 8 0.000593504 0.000000012 -0.002906917 18 1 0.000029231 0.000036363 0.000220206 19 1 0.000029231 -0.000036362 0.000220206 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902428 RMS 0.000892989 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003716836 at pt 36 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52270 # 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 0.694320 -0.712671 -0.397157 2 6 0 0.694321 0.712668 -0.397160 3 6 0 1.860144 1.413564 -0.113340 4 6 0 3.024188 0.697309 0.209023 5 6 0 3.024187 -0.697313 0.209026 6 6 0 1.860142 -1.413567 -0.113335 7 6 0 -0.666691 -1.314827 -0.535816 8 6 0 -0.666689 1.314825 -0.535822 9 1 0 1.866992 2.501657 -0.108829 10 1 0 3.930708 1.241307 0.472369 11 1 0 3.930707 -1.241311 0.472373 12 1 0 1.866989 -2.501660 -0.108820 13 1 0 -0.917703 -1.563286 -1.583764 14 1 0 -0.917700 1.563280 -1.583772 15 16 0 -1.674711 0.000002 0.137794 16 8 0 -1.545165 0.000005 1.577337 17 8 0 -2.995755 0.000001 -0.443242 18 1 0 -0.767897 -2.273575 0.004575 19 1 0 -0.767894 2.273576 0.004564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425339 0.000000 3 C 2.441428 1.389587 0.000000 4 C 2.789943 2.407483 1.404257 0.000000 5 C 2.407483 2.789943 2.432019 1.394622 0.000000 6 C 1.389587 2.441428 2.827131 2.432019 1.404257 7 C 1.494713 2.445877 3.742659 4.269199 3.815585 8 C 2.445877 1.494713 2.563810 3.815585 4.269199 9 H 3.433685 2.158419 1.088124 2.166980 3.416656 10 H 3.879216 3.392601 2.158695 1.089524 2.156242 11 H 3.392601 3.879216 3.417404 2.156242 1.089524 12 H 2.158419 3.433685 3.915232 3.416656 2.166980 13 H 2.174902 3.030943 4.328997 4.884965 4.416164 14 H 3.030943 2.174902 3.146586 4.416164 4.884965 15 S 2.531084 2.531084 3.815289 4.750891 4.750891 16 O 3.069500 3.069500 4.056189 4.820530 4.820530 17 O 3.758548 3.758548 5.068210 6.095195 6.095195 18 H 2.176210 3.349197 4.529404 4.821604 4.111728 19 H 3.349198 2.176210 2.767690 4.111728 4.821605 6 7 8 9 10 6 C 0.000000 7 C 2.563810 0.000000 8 C 3.742659 2.629652 0.000000 9 H 3.915232 4.600806 2.830270 0.000000 10 H 3.417404 5.355962 4.707219 2.487005 0.000000 11 H 2.158695 4.707219 5.355962 4.313528 2.482618 12 H 1.088124 2.830270 4.600806 5.003317 4.313528 13 H 3.146586 1.105864 3.073226 5.143318 5.966617 14 H 4.328996 3.073225 1.105864 3.287936 5.276215 15 S 3.815289 1.788471 1.788471 4.343129 5.750957 16 O 4.056190 2.639303 2.639302 4.554584 5.722497 17 O 5.068210 2.676170 2.676170 5.478725 7.096131 18 H 2.767690 1.105198 3.630274 5.455121 5.886435 19 H 4.529404 3.630274 1.105198 2.647169 4.833351 11 12 13 14 15 11 H 0.000000 12 H 2.487005 0.000000 13 H 5.276215 3.287935 0.000000 14 H 5.966616 5.143317 3.126566 0.000000 15 S 5.750957 4.343129 2.445545 2.445545 0.000000 16 O 5.722498 4.554586 3.581920 3.581920 1.445361 17 O 7.096131 5.478725 2.839535 2.839535 1.443177 18 H 4.833351 2.647170 1.746360 4.155327 2.451369 19 H 5.886436 5.455121 4.155327 1.746360 2.451369 16 17 18 19 16 O 0.000000 17 O 2.487358 0.000000 18 H 2.871741 3.214504 0.000000 19 H 2.871740 3.214505 4.547151 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604830 0.7236801 0.6465209 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6586082296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 -0.000125 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) = -0.920087657537E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.58D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226561 0.000003559 0.001225189 2 6 0.000226562 -0.000003555 0.001225185 3 6 0.000561288 -0.000044961 -0.000127775 4 6 0.001001166 0.000011328 -0.001743846 5 6 0.001001164 -0.000011332 -0.001743838 6 6 0.000561286 0.000044961 -0.000127761 7 6 0.000252418 -0.000165157 0.001679169 8 6 0.000252419 0.000165164 0.001679171 9 1 0.000046515 -0.000003794 -0.000010826 10 1 0.000101281 -0.000004649 -0.000261326 11 1 0.000101281 0.000004648 -0.000261325 12 1 0.000046515 0.000003794 -0.000010824 13 1 0.000049293 -0.000107036 0.000166563 14 1 0.000049293 0.000107036 0.000166563 15 16 -0.001359633 -0.000000001 0.000207623 16 8 -0.003804862 -0.000000014 0.000325342 17 8 0.000629198 0.000000009 -0.002819236 18 1 0.000029128 0.000037033 0.000215976 19 1 0.000029128 -0.000037032 0.000215976 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804862 RMS 0.000866946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003821494 at pt 36 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.76701 # 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 0.695548 -0.712590 -0.389948 2 6 0 0.695549 0.712587 -0.389951 3 6 0 1.863405 1.413421 -0.114145 4 6 0 3.030111 0.697310 0.198716 5 6 0 3.030110 -0.697314 0.198718 6 6 0 1.863403 -1.413424 -0.114140 7 6 0 -0.665146 -1.315784 -0.525811 8 6 0 -0.665144 1.315783 -0.525817 9 1 0 1.870238 2.501524 -0.109644 10 1 0 3.938822 1.241353 0.454288 11 1 0 3.938820 -1.241357 0.454292 12 1 0 1.870234 -2.501527 -0.109635 13 1 0 -0.914398 -1.571080 -1.572676 14 1 0 -0.914395 1.571074 -1.572683 15 16 0 -1.677638 0.000002 0.138232 16 8 0 -1.562092 0.000005 1.578930 17 8 0 -2.993029 0.000001 -0.455856 18 1 0 -0.765833 -2.271533 0.020230 19 1 0 -0.765830 2.271534 0.020219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425177 0.000000 3 C 2.441287 1.389649 0.000000 4 C 2.790076 2.407684 1.404243 0.000000 5 C 2.407684 2.790076 2.431930 1.394624 0.000000 6 C 1.389649 2.441287 2.826845 2.431930 1.404243 7 C 1.494587 2.446271 3.743207 4.269942 3.816067 8 C 2.446271 1.494587 2.563702 3.816067 4.269943 9 H 3.433511 2.158416 1.088134 2.166929 3.416571 10 H 3.879362 3.392808 2.158721 1.089521 2.156270 11 H 3.392808 3.879362 3.417355 2.156270 1.089521 12 H 2.158416 3.433511 3.914957 3.416571 2.166929 13 H 2.174345 3.034123 4.330214 4.882886 4.411400 14 H 3.034123 2.174345 3.141395 4.411400 4.882885 15 S 2.533530 2.533530 3.821052 4.759496 4.759496 16 O 3.079158 3.079157 4.074098 4.845571 4.845571 17 O 3.757357 3.757357 5.069465 6.098600 6.098600 18 H 2.175818 3.347964 4.528779 4.822352 4.113297 19 H 3.347964 2.175818 2.768987 4.113297 4.822352 6 7 8 9 10 6 C 0.000000 7 C 2.563702 0.000000 8 C 3.743207 2.631567 0.000000 9 H 3.914957 4.601435 2.829725 0.000000 10 H 3.417355 5.356870 4.707722 2.486984 0.000000 11 H 2.158721 4.707722 5.356870 4.313492 2.482709 12 H 1.088134 2.829725 4.601435 5.003052 4.313492 13 H 3.141395 1.105997 3.080912 5.145946 5.964235 14 H 4.330213 3.080912 1.105997 3.280305 5.269824 15 S 3.821052 1.788124 1.788124 4.348158 5.760683 16 O 4.074099 2.639271 2.639270 4.570532 5.750288 17 O 5.069465 2.674925 2.674925 5.479858 7.100695 18 H 2.768987 1.105330 3.630033 5.454155 5.887491 19 H 4.528779 3.630033 1.105330 2.649266 4.835643 11 12 13 14 15 11 H 0.000000 12 H 2.486985 0.000000 13 H 5.269824 3.280305 0.000000 14 H 5.964235 5.145946 3.142154 0.000000 15 S 5.760683 4.348159 2.445003 2.445003 0.000000 16 O 5.750289 4.570534 3.580563 3.580563 1.445324 17 O 7.100695 5.479858 2.834834 2.834835 1.443327 18 H 4.835642 2.649267 1.746440 4.162340 2.450547 19 H 5.887492 5.454156 4.162340 1.746441 2.450547 16 17 18 19 16 O 0.000000 17 O 2.487556 0.000000 18 H 2.867658 3.216664 0.000000 19 H 2.867657 3.216664 4.543067 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637355 0.7217712 0.6446464 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5536910703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000124 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) = -0.924463317275E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.16D-08 Max=9.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-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 0.000222395 0.000003465 0.001179008 2 6 0.000222395 -0.000003461 0.001179005 3 6 0.000537990 -0.000044082 -0.000133904 4 6 0.000946751 0.000011427 -0.001689100 5 6 0.000946748 -0.000011432 -0.001689093 6 6 0.000537988 0.000044082 -0.000133892 7 6 0.000245779 -0.000160940 0.001644792 8 6 0.000245781 0.000160947 0.001644795 9 1 0.000044625 -0.000003719 -0.000011721 10 1 0.000094830 -0.000004551 -0.000252334 11 1 0.000094829 0.000004550 -0.000252333 12 1 0.000044625 0.000003719 -0.000011719 13 1 0.000046913 -0.000105024 0.000164759 14 1 0.000046913 0.000105025 0.000164759 15 16 -0.001293711 -0.000000001 0.000213647 16 8 -0.003704272 -0.000000011 0.000291970 17 8 0.000661553 0.000000006 -0.002732134 18 1 0.000028934 0.000037715 0.000211747 19 1 0.000028934 -0.000037714 0.000211748 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704272 RMS 0.000841188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003939816 at pt 48 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01131 # 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 0.696788 -0.712508 -0.382798 2 6 0 0.696789 0.712505 -0.382801 3 6 0 1.866624 1.413278 -0.115006 4 6 0 3.035884 0.697312 0.188428 5 6 0 3.035883 -0.697316 0.188430 6 6 0 1.866622 -1.413282 -0.115001 7 6 0 -0.663595 -1.316745 -0.515715 8 6 0 -0.663593 1.316743 -0.515721 9 1 0 1.873443 2.501391 -0.110540 10 1 0 3.946699 1.241397 0.436290 11 1 0 3.946697 -1.241402 0.436294 12 1 0 1.873440 -2.501395 -0.110531 13 1 0 -0.911166 -1.578975 -1.561404 14 1 0 -0.911163 1.578969 -1.561412 15 16 0 -1.680502 0.000002 0.138694 16 8 0 -1.579063 0.000005 1.580421 17 8 0 -2.990079 0.000001 -0.468455 18 1 0 -0.763726 -2.269403 0.036066 19 1 0 -0.763723 2.269404 0.036055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425012 0.000000 3 C 2.441146 1.389717 0.000000 4 C 2.790209 2.407883 1.404225 0.000000 5 C 2.407883 2.790209 2.431841 1.394628 0.000000 6 C 1.389717 2.441146 2.826560 2.431841 1.404225 7 C 1.494460 2.446664 3.743741 4.270643 3.816497 8 C 2.446664 1.494460 2.563570 3.816497 4.270643 9 H 3.433335 2.158416 1.088144 2.166876 3.416487 10 H 3.879507 3.393015 2.158745 1.089517 2.156300 11 H 3.393015 3.879507 3.417303 2.156300 1.089517 12 H 2.158416 3.433335 3.914682 3.416487 2.166876 13 H 2.173797 3.037352 4.331485 4.880840 4.406636 14 H 3.037351 2.173797 3.136183 4.406636 4.880840 15 S 2.535967 2.535967 3.826724 4.767915 4.767916 16 O 3.088915 3.088915 4.092013 4.870485 4.870485 17 O 3.756061 3.756061 5.070488 6.101637 6.101637 18 H 2.175424 3.346689 4.528101 4.823033 4.114815 19 H 3.346689 2.175424 2.770288 4.114815 4.823034 6 7 8 9 10 6 C 0.000000 7 C 2.563570 0.000000 8 C 3.743742 2.633488 0.000000 9 H 3.914682 4.602053 2.829155 0.000000 10 H 3.417303 5.357724 4.708162 2.486965 0.000000 11 H 2.158745 4.708162 5.357725 4.313457 2.482799 12 H 1.088144 2.829155 4.602053 5.002786 4.313457 13 H 3.136183 1.106130 3.088678 5.148636 5.961890 14 H 4.331485 3.088678 1.106130 3.272603 5.263420 15 S 3.826724 1.787784 1.787784 4.353114 5.770183 16 O 4.092014 2.639260 2.639260 4.586511 5.777900 17 O 5.070488 2.673683 2.673683 5.480776 7.104824 18 H 2.770288 1.105462 3.629730 5.453131 5.888463 19 H 4.528102 3.629730 1.105462 2.651406 4.837877 11 12 13 14 15 11 H 0.000000 12 H 2.486965 0.000000 13 H 5.263420 3.272602 0.000000 14 H 5.961890 5.148635 3.157944 0.000000 15 S 5.770184 4.353114 2.444459 2.444459 0.000000 16 O 5.777901 4.586513 3.579152 3.579152 1.445290 17 O 7.104824 5.480776 2.830121 2.830121 1.443476 18 H 4.837877 2.651406 1.746523 4.169369 2.449736 19 H 5.888464 5.453131 4.169369 1.746523 2.449736 16 17 18 19 16 O 0.000000 17 O 2.487742 0.000000 18 H 2.863567 3.218910 0.000000 19 H 2.863567 3.218911 4.538807 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668676 0.7199021 0.6428146 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4506248379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000124 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) = -0.928709592476E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.13D-08 Max=9.41D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217665 0.000003333 0.001135018 2 6 0.000217666 -0.000003329 0.001135016 3 6 0.000514864 -0.000043211 -0.000138373 4 6 0.000894535 0.000011550 -0.001635949 5 6 0.000894533 -0.000011555 -0.001635942 6 6 0.000514862 0.000043211 -0.000138361 7 6 0.000238922 -0.000156916 0.001610172 8 6 0.000238923 0.000156923 0.001610175 9 1 0.000042721 -0.000003646 -0.000012380 10 1 0.000088675 -0.000004468 -0.000243703 11 1 0.000088675 0.000004467 -0.000243702 12 1 0.000042721 0.000003646 -0.000012379 13 1 0.000044690 -0.000103013 0.000162915 14 1 0.000044689 0.000103014 0.000162915 15 16 -0.001230353 -0.000000001 0.000216977 16 8 -0.003601848 -0.000000009 0.000258270 17 8 0.000690738 0.000000004 -0.002645603 18 1 0.000028662 0.000038392 0.000207467 19 1 0.000028662 -0.000038391 0.000207467 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601848 RMS 0.000815747 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004071609 at pt 48 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25561 # 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 0.698035 -0.712424 -0.375700 2 6 0 0.698036 0.712421 -0.375703 3 6 0 1.869796 1.413136 -0.115916 4 6 0 3.041509 0.697316 0.178156 5 6 0 3.041508 -0.697320 0.178158 6 6 0 1.869794 -1.413139 -0.115911 7 6 0 -0.662041 -1.317708 -0.505529 8 6 0 -0.662039 1.317707 -0.505535 9 1 0 1.876604 2.501259 -0.111506 10 1 0 3.954344 1.241441 0.418366 11 1 0 3.954342 -1.241446 0.418370 12 1 0 1.876601 -2.501262 -0.111497 13 1 0 -0.908002 -1.586973 -1.549951 14 1 0 -0.907999 1.586967 -1.549958 15 16 0 -1.683304 0.000002 0.139176 16 8 0 -1.596068 0.000005 1.581801 17 8 0 -2.986909 0.000001 -0.481034 18 1 0 -0.761580 -2.267181 0.052083 19 1 0 -0.761577 2.267183 0.052072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424844 0.000000 3 C 2.441007 1.389789 0.000000 4 C 2.790340 2.408081 1.404203 0.000000 5 C 2.408081 2.790340 2.431751 1.394637 0.000000 6 C 1.389789 2.441007 2.826275 2.431751 1.404203 7 C 1.494333 2.447057 3.744263 4.271303 3.816881 8 C 2.447057 1.494333 2.563415 3.816881 4.271303 9 H 3.433159 2.158418 1.088154 2.166822 3.416404 10 H 3.879649 3.393221 2.158767 1.089514 2.156331 11 H 3.393221 3.879649 3.417250 2.156331 1.089514 12 H 2.158418 3.433159 3.914407 3.416404 2.166822 13 H 2.173259 3.040629 4.332813 4.878829 4.401872 14 H 3.040629 2.173259 3.130949 4.401872 4.878828 15 S 2.538390 2.538390 3.832303 4.776152 4.776153 16 O 3.098753 3.098753 4.109915 4.895261 4.895262 17 O 3.754658 3.754658 5.071277 6.104311 6.104311 18 H 2.175027 3.345371 4.527372 4.823653 4.116289 19 H 3.345371 2.175028 2.771595 4.116290 4.823653 6 7 8 9 10 6 C 0.000000 7 C 2.563415 0.000000 8 C 3.744263 2.635416 0.000000 9 H 3.914407 4.602661 2.828562 0.000000 10 H 3.417250 5.358529 4.708545 2.486947 0.000000 11 H 2.158767 4.708545 5.358529 4.313421 2.482887 12 H 1.088154 2.828562 4.602661 5.002522 4.313421 13 H 3.130949 1.106263 3.096525 5.151388 5.959581 14 H 4.332813 3.096525 1.106263 3.264827 5.257002 15 S 3.832303 1.787452 1.787452 4.357991 5.779464 16 O 4.109916 2.639266 2.639265 4.602501 5.805327 17 O 5.071277 2.672447 2.672447 5.481479 7.108522 18 H 2.771595 1.105594 3.629363 5.452046 5.889358 19 H 4.527373 3.629363 1.105594 2.653592 4.840064 11 12 13 14 15 11 H 0.000000 12 H 2.486947 0.000000 13 H 5.257002 3.264826 0.000000 14 H 5.959580 5.151387 3.173939 0.000000 15 S 5.779464 4.357991 2.443917 2.443917 0.000000 16 O 5.805327 4.602502 3.577681 3.577681 1.445260 17 O 7.108522 5.481478 2.825406 2.825407 1.443622 18 H 4.840064 2.653592 1.746606 4.176414 2.448935 19 H 5.889358 5.452046 4.176414 1.746606 2.448935 16 17 18 19 16 O 0.000000 17 O 2.487917 0.000000 18 H 2.859466 3.221245 0.000000 19 H 2.859465 3.221245 4.534365 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698857 0.7180731 0.6410252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3494811936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000124 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) = -0.932828433047E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.09D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.43D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=3.67D-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 0.000212548 0.000003145 0.001092906 2 6 0.000212549 -0.000003140 0.001092902 3 6 0.000492017 -0.000042348 -0.000141502 4 6 0.000844448 0.000011674 -0.001584188 5 6 0.000844447 -0.000011679 -0.001584182 6 6 0.000492016 0.000042347 -0.000141494 7 6 0.000231927 -0.000152959 0.001575248 8 6 0.000231928 0.000152966 0.001575250 9 1 0.000040821 -0.000003575 -0.000012850 10 1 0.000082799 -0.000004395 -0.000235381 11 1 0.000082799 0.000004395 -0.000235380 12 1 0.000040821 0.000003575 -0.000012849 13 1 0.000042603 -0.000100963 0.000161011 14 1 0.000042603 0.000100964 0.000161011 15 16 -0.001169443 -0.000000001 0.000218272 16 8 -0.003498438 -0.000000007 0.000224711 17 8 0.000716911 0.000000001 -0.002559703 18 1 0.000028322 0.000039054 0.000203108 19 1 0.000028322 -0.000039053 0.000203108 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498438 RMS 0.000790648 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004215932 at pt 48 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.49991 # 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 0.699288 -0.712338 -0.368650 2 6 0 0.699289 0.712336 -0.368653 3 6 0 1.872921 1.412994 -0.116872 4 6 0 3.046988 0.697322 0.167897 5 6 0 3.046987 -0.697326 0.167900 6 6 0 1.872919 -1.412997 -0.116867 7 6 0 -0.660483 -1.318676 -0.495254 8 6 0 -0.660481 1.318675 -0.495260 9 1 0 1.879717 2.501127 -0.112534 10 1 0 3.961763 1.241484 0.400506 11 1 0 3.961761 -1.241489 0.400510 12 1 0 1.879714 -2.501130 -0.112524 13 1 0 -0.904902 -1.595073 -1.538314 14 1 0 -0.904900 1.595067 -1.538322 15 16 0 -1.686046 0.000002 0.139674 16 8 0 -1.613096 0.000005 1.583065 17 8 0 -2.983520 0.000001 -0.493590 18 1 0 -0.759398 -2.264867 0.068277 19 1 0 -0.759395 2.264868 0.068267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424674 0.000000 3 C 2.440869 1.389866 0.000000 4 C 2.790470 2.408278 1.404177 0.000000 5 C 2.408278 2.790470 2.431661 1.394648 0.000000 6 C 1.389866 2.440869 2.825991 2.431661 1.404177 7 C 1.494205 2.447451 3.744773 4.271927 3.817222 8 C 2.447451 1.494205 2.563240 3.817222 4.271927 9 H 3.432983 2.158422 1.088163 2.166766 3.416323 10 H 3.879790 3.393426 2.158786 1.089510 2.156364 11 H 3.393426 3.879790 3.417194 2.156364 1.089510 12 H 2.158422 3.432983 3.914133 3.416323 2.166766 13 H 2.172731 3.043956 4.334197 4.876850 4.397106 14 H 3.043956 2.172731 3.125693 4.397106 4.876850 15 S 2.540794 2.540794 3.837786 4.784209 4.784209 16 O 3.108656 3.108656 4.127788 4.919892 4.919892 17 O 3.753146 3.753146 5.071832 6.106623 6.106623 18 H 2.174629 3.344011 4.526592 4.824216 4.117727 19 H 3.344011 2.174629 2.772914 4.117727 4.824216 6 7 8 9 10 6 C 0.000000 7 C 2.563240 0.000000 8 C 3.744773 2.637350 0.000000 9 H 3.914133 4.603258 2.827947 0.000000 10 H 3.417194 5.359288 4.708874 2.486930 0.000000 11 H 2.158786 4.708874 5.359288 4.313385 2.482973 12 H 1.088163 2.827947 4.603258 5.002258 4.313385 13 H 3.125692 1.106395 3.104453 5.154203 5.957307 14 H 4.334196 3.104452 1.106395 3.256979 5.250569 15 S 3.837786 1.787127 1.787127 4.362786 5.788528 16 O 4.127789 2.639281 2.639280 4.618486 5.832561 17 O 5.071832 2.671219 2.671219 5.481962 7.111796 18 H 2.772914 1.105726 3.628929 5.450901 5.890181 19 H 4.526593 3.628929 1.105726 2.655828 4.842213 11 12 13 14 15 11 H 0.000000 12 H 2.486930 0.000000 13 H 5.250569 3.256978 0.000000 14 H 5.957307 5.154202 3.190139 0.000000 15 S 5.788528 4.362787 2.443377 2.443377 0.000000 16 O 5.832562 4.618487 3.576146 3.576146 1.445234 17 O 7.111796 5.481962 2.820702 2.820702 1.443767 18 H 4.842213 2.655828 1.746692 4.183469 2.448142 19 H 5.890182 5.450901 4.183470 1.746692 2.448142 16 17 18 19 16 O 0.000000 17 O 2.488083 0.000000 18 H 2.855351 3.223668 0.000000 19 H 2.855350 3.223668 4.529735 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727950 0.7162844 0.6392775 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2503089757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000124 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) = -0.936821776540E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-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 0.000207138 0.000002938 0.001052415 2 6 0.000207139 -0.000002934 0.001052415 3 6 0.000469580 -0.000041492 -0.000143537 4 6 0.000796384 0.000011800 -0.001533669 5 6 0.000796382 -0.000011806 -0.001533663 6 6 0.000469578 0.000041492 -0.000143527 7 6 0.000224854 -0.000148999 0.001540010 8 6 0.000224854 0.000149006 0.001540013 9 1 0.000038941 -0.000003505 -0.000013169 10 1 0.000077187 -0.000004332 -0.000227328 11 1 0.000077187 0.000004331 -0.000227327 12 1 0.000038940 0.000003504 -0.000013167 13 1 0.000040637 -0.000098854 0.000159041 14 1 0.000040637 0.000098855 0.000159041 15 16 -0.001110867 0.000000000 0.000218018 16 8 -0.003394653 -0.000000007 0.000191635 17 8 0.000740229 0.000000002 -0.002474521 18 1 0.000027925 0.000039694 0.000198659 19 1 0.000027926 -0.000039693 0.000198660 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394653 RMS 0.000765911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004372325 at pt 48 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74421 # 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 0.700545 -0.712252 -0.361644 2 6 0 0.700546 0.712250 -0.361647 3 6 0 1.875994 1.412852 -0.117868 4 6 0 3.052322 0.697329 0.157651 5 6 0 3.052321 -0.697333 0.157653 6 6 0 1.875992 -1.412856 -0.117863 7 6 0 -0.658924 -1.319646 -0.484892 8 6 0 -0.658922 1.319645 -0.484898 9 1 0 1.882779 2.500996 -0.113614 10 1 0 3.968960 1.241527 0.382704 11 1 0 3.968959 -1.241531 0.382708 12 1 0 1.882776 -2.500999 -0.113605 13 1 0 -0.901863 -1.603273 -1.526496 14 1 0 -0.901861 1.603267 -1.526504 15 16 0 -1.688726 0.000002 0.140185 16 8 0 -1.630141 0.000005 1.584208 17 8 0 -2.979913 0.000001 -0.506118 18 1 0 -0.757183 -2.262456 0.084647 19 1 0 -0.757180 2.262457 0.084636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424502 0.000000 3 C 2.440733 1.389946 0.000000 4 C 2.790599 2.408473 1.404148 0.000000 5 C 2.408473 2.790599 2.431571 1.394662 0.000000 6 C 1.389946 2.440733 2.825708 2.431571 1.404148 7 C 1.494079 2.447845 3.745272 4.272516 3.817522 8 C 2.447845 1.494079 2.563044 3.817522 4.272516 9 H 3.432807 2.158427 1.088173 2.166709 3.416244 10 H 3.879929 3.393630 2.158803 1.089507 2.156398 11 H 3.393630 3.879929 3.417137 2.156398 1.089507 12 H 2.158427 3.432807 3.913860 3.416244 2.166709 13 H 2.172213 3.047332 4.335636 4.874905 4.392341 14 H 3.047332 2.172213 3.120415 4.392341 4.874905 15 S 2.543178 2.543177 3.843172 4.792088 4.792088 16 O 3.118613 3.118612 4.145622 4.944369 4.944369 17 O 3.751526 3.751526 5.072152 6.108577 6.108577 18 H 2.174230 3.342607 4.525762 4.824726 4.119134 19 H 3.342608 2.174230 2.774246 4.119134 4.824727 6 7 8 9 10 6 C 0.000000 7 C 2.563044 0.000000 8 C 3.745272 2.639291 0.000000 9 H 3.913860 4.603847 2.827311 0.000000 10 H 3.417137 5.360003 4.709154 2.486915 0.000000 11 H 2.158803 4.709153 5.360004 4.313350 2.483058 12 H 1.088173 2.827311 4.603847 5.001995 4.313350 13 H 3.120415 1.106527 3.112458 5.157082 5.955069 14 H 4.335635 3.112458 1.106527 3.249060 5.244123 15 S 3.843172 1.786808 1.786808 4.367498 5.797380 16 O 4.145623 2.639302 2.639302 4.634454 5.859601 17 O 5.072152 2.670002 2.670002 5.482227 7.114649 18 H 2.774246 1.105857 3.628427 5.449695 5.890939 19 H 4.525763 3.628427 1.105857 2.658118 4.844331 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 5.244123 3.249060 0.000000 14 H 5.955069 5.157081 3.206540 0.000000 15 S 5.797380 4.367498 2.442840 2.442840 0.000000 16 O 5.859601 4.634455 3.574545 3.574545 1.445211 17 O 7.114649 5.482227 2.816017 2.816017 1.443909 18 H 4.844331 2.658118 1.746779 4.190531 2.447360 19 H 5.890940 5.449696 4.190531 1.746779 2.447360 16 17 18 19 16 O 0.000000 17 O 2.488242 0.000000 18 H 2.851222 3.226181 0.000000 19 H 2.851222 3.226181 4.524913 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4755999 0.7145362 0.6375713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1531420357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000124 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) = -0.940691555591E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.03D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-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 0.000201584 0.000002591 0.001013374 2 6 0.000201585 -0.000002587 0.001013372 3 6 0.000447476 -0.000040643 -0.000144713 4 6 0.000750331 0.000011810 -0.001484248 5 6 0.000750329 -0.000011816 -0.001484242 6 6 0.000447474 0.000040643 -0.000144703 7 6 0.000217740 -0.000144983 0.001504481 8 6 0.000217741 0.000144990 0.001504484 9 1 0.000037089 -0.000003436 -0.000013366 10 1 0.000071825 -0.000004276 -0.000219514 11 1 0.000071825 0.000004275 -0.000219513 12 1 0.000037088 0.000003435 -0.000013364 13 1 0.000038776 -0.000096683 0.000157004 14 1 0.000038776 0.000096684 0.000157004 15 16 -0.001054523 0.000000000 0.000216567 16 8 -0.003290930 -0.000000006 0.000159277 17 8 0.000760847 0.000000000 -0.002390147 18 1 0.000027483 0.000040308 0.000194122 19 1 0.000027483 -0.000040307 0.000194122 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290930 RMS 0.000741549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004541033 at pt 48 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.98851 # 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 0.701804 -0.712166 -0.354679 2 6 0 0.701805 0.712163 -0.354682 3 6 0 1.879015 1.412712 -0.118901 4 6 0 3.057512 0.697337 0.147415 5 6 0 3.057511 -0.697341 0.147417 6 6 0 1.879013 -1.412715 -0.118896 7 6 0 -0.657363 -1.320618 -0.474444 8 6 0 -0.657361 1.320617 -0.474450 9 1 0 1.885788 2.500865 -0.114742 10 1 0 3.975939 1.241568 0.364955 11 1 0 3.975938 -1.241573 0.364960 12 1 0 1.885784 -2.500868 -0.114733 13 1 0 -0.898882 -1.611571 -1.514496 14 1 0 -0.898880 1.611566 -1.514504 15 16 0 -1.691346 0.000002 0.140708 16 8 0 -1.647195 0.000005 1.585225 17 8 0 -2.976090 0.000001 -0.518615 18 1 0 -0.754938 -2.259946 0.101188 19 1 0 -0.754935 2.259948 0.101178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424329 0.000000 3 C 2.440599 1.390030 0.000000 4 C 2.790727 2.408667 1.404115 0.000000 5 C 2.408667 2.790727 2.431481 1.394679 0.000000 6 C 1.390030 2.440599 2.825427 2.431481 1.404115 7 C 1.493952 2.448241 3.745760 4.273073 3.817785 8 C 2.448241 1.493952 2.562831 3.817785 4.273073 9 H 3.432631 2.158435 1.088182 2.166651 3.416165 10 H 3.880066 3.393833 2.158819 1.089504 2.156433 11 H 3.393833 3.880066 3.417079 2.156433 1.089504 12 H 2.158435 3.432631 3.913588 3.416165 2.166651 13 H 2.171705 3.050756 4.337129 4.872994 4.387576 14 H 3.050756 2.171705 3.115116 4.387576 4.872993 15 S 2.545537 2.545537 3.848458 4.799789 4.799790 16 O 3.128612 3.128612 4.163406 4.968686 4.968687 17 O 3.749795 3.749795 5.072236 6.110175 6.110175 18 H 2.173830 3.341160 4.524883 4.825188 4.120515 19 H 3.341161 2.173830 2.775597 4.120515 4.825189 6 7 8 9 10 6 C 0.000000 7 C 2.562831 0.000000 8 C 3.745760 2.641235 0.000000 9 H 3.913588 4.604426 2.826656 0.000000 10 H 3.417079 5.360679 4.709387 2.486900 0.000000 11 H 2.158819 4.709387 5.360679 4.313314 2.483141 12 H 1.088182 2.826656 4.604426 5.001733 4.313314 13 H 3.115116 1.106659 3.120538 5.160022 5.952867 14 H 4.337129 3.120538 1.106659 3.241074 5.237664 15 S 3.848458 1.786497 1.786497 4.372123 5.806023 16 O 4.163406 2.639328 2.639328 4.650393 5.886440 17 O 5.072235 2.668798 2.668798 5.482271 7.117085 18 H 2.775597 1.105989 3.627853 5.448429 5.891636 19 H 4.524883 3.627853 1.105989 2.660466 4.846426 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 5.237664 3.241073 0.000000 14 H 5.952867 5.160022 3.223137 0.000000 15 S 5.806023 4.372123 2.442308 2.442308 0.000000 16 O 5.886441 4.650394 3.572873 3.572873 1.445192 17 O 7.117085 5.482271 2.811359 2.811359 1.444048 18 H 4.846426 2.660466 1.746868 4.197593 2.446587 19 H 5.891637 5.448430 4.197593 1.746868 2.446587 16 17 18 19 16 O 0.000000 17 O 2.488394 0.000000 18 H 2.847080 3.228782 0.000000 19 H 2.847080 3.228782 4.519894 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783043 0.7128284 0.6359061 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0580042894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000329 0.000000 0.000227 Rot= 1.000000 0.000000 -0.000124 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) = -0.944439702698E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.99D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-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 0.000195869 0.000002246 0.000975605 2 6 0.000195870 -0.000002242 0.000975604 3 6 0.000425904 -0.000039803 -0.000145153 4 6 0.000706131 0.000011841 -0.001435854 5 6 0.000706130 -0.000011847 -0.001435849 6 6 0.000425903 0.000039802 -0.000145146 7 6 0.000210621 -0.000140907 0.001468707 8 6 0.000210621 0.000140913 0.001468709 9 1 0.000035272 -0.000003368 -0.000013465 10 1 0.000066701 -0.000004224 -0.000211910 11 1 0.000066701 0.000004223 -0.000211909 12 1 0.000035272 0.000003368 -0.000013464 13 1 0.000037009 -0.000094441 0.000154902 14 1 0.000037009 0.000094442 0.000154902 15 16 -0.001000324 0.000000000 0.000214185 16 8 -0.003187599 -0.000000004 0.000127820 17 8 0.000778906 -0.000000001 -0.002306676 18 1 0.000027002 0.000040892 0.000189496 19 1 0.000027002 -0.000040891 0.000189496 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187599 RMS 0.000717572 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004722591 at pt 48 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23281 # 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 0.703064 -0.712079 -0.347754 2 6 0 0.703066 0.712076 -0.347757 3 6 0 1.881982 1.412572 -0.119968 4 6 0 3.062560 0.697347 0.137188 5 6 0 3.062559 -0.697351 0.137190 6 6 0 1.881980 -1.412575 -0.119963 7 6 0 -0.655802 -1.321592 -0.463912 8 6 0 -0.655800 1.321591 -0.463919 9 1 0 1.888741 2.500735 -0.115913 10 1 0 3.982703 1.241609 0.347256 11 1 0 3.982701 -1.241613 0.347261 12 1 0 1.888737 -2.500738 -0.115903 13 1 0 -0.895957 -1.619965 -1.502316 14 1 0 -0.895955 1.619959 -1.502323 15 16 0 -1.693907 0.000002 0.141240 16 8 0 -1.664254 0.000005 1.586112 17 8 0 -2.972053 0.000001 -0.531077 18 1 0 -0.752665 -2.257336 0.117897 19 1 0 -0.752662 2.257337 0.117887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424155 0.000000 3 C 2.440466 1.390117 0.000000 4 C 2.790855 2.408859 1.404080 0.000000 5 C 2.408859 2.790855 2.431392 1.394697 0.000000 6 C 1.390117 2.440466 2.825147 2.431392 1.404080 7 C 1.493827 2.448636 3.746238 4.273600 3.818012 8 C 2.448636 1.493827 2.562600 3.818012 4.273600 9 H 3.432455 2.158443 1.088192 2.166592 3.416089 10 H 3.880201 3.394034 2.158832 1.089501 2.156469 11 H 3.394034 3.880201 3.417020 2.156469 1.089501 12 H 2.158443 3.432455 3.913318 3.416089 2.166592 13 H 2.171207 3.054226 4.338676 4.871116 4.382813 14 H 3.054226 2.171207 3.109799 4.382813 4.871115 15 S 2.547871 2.547871 3.853643 4.807316 4.807316 16 O 3.138646 3.138646 4.181130 4.992839 4.992839 17 O 3.747953 3.747953 5.072083 6.111418 6.111418 18 H 2.173430 3.339669 4.523955 4.825605 4.121876 19 H 3.339670 2.173430 2.776968 4.121876 4.825605 6 7 8 9 10 6 C 0.000000 7 C 2.562600 0.000000 8 C 3.746238 2.643183 0.000000 9 H 3.913318 4.604996 2.825983 0.000000 10 H 3.417020 5.361317 4.709577 2.486886 0.000000 11 H 2.158832 4.709577 5.361318 4.313278 2.483222 12 H 1.088192 2.825983 4.604996 5.001473 4.313278 13 H 3.109799 1.106789 3.128689 5.163025 5.950702 14 H 4.338676 3.128689 1.106789 3.233022 5.231194 15 S 3.853644 1.786191 1.786191 4.376661 5.814459 16 O 4.181131 2.639355 2.639355 4.666295 5.913076 17 O 5.072083 2.667608 2.667609 5.482093 7.119107 18 H 2.776968 1.106120 3.627204 5.447103 5.892277 19 H 4.523955 3.627204 1.106120 2.662877 4.848504 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 5.231194 3.233021 0.000000 14 H 5.950701 5.163024 3.239925 0.000000 15 S 5.814459 4.376661 2.441780 2.441781 0.000000 16 O 5.913077 4.666296 3.571130 3.571130 1.445176 17 O 7.119107 5.482093 2.806736 2.806736 1.444185 18 H 4.848504 2.662877 1.746958 4.204648 2.445823 19 H 5.892277 5.447103 4.204648 1.746958 2.445823 16 17 18 19 16 O 0.000000 17 O 2.488539 0.000000 18 H 2.842927 3.231473 0.000000 19 H 2.842927 3.231473 4.514673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809114 0.7111609 0.6342816 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9649138102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 -0.000124 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) = -0.948068152642E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190074 0.000001843 0.000939000 2 6 0.000190075 -0.000001839 0.000938998 3 6 0.000404817 -0.000038968 -0.000145008 4 6 0.000663756 0.000011819 -0.001388402 5 6 0.000663754 -0.000011825 -0.001388398 6 6 0.000404815 0.000038968 -0.000145002 7 6 0.000203517 -0.000136767 0.001432720 8 6 0.000203518 0.000136773 0.001432722 9 1 0.000033497 -0.000003300 -0.000013487 10 1 0.000061807 -0.000004177 -0.000204501 11 1 0.000061806 0.000004176 -0.000204501 12 1 0.000033497 0.000003300 -0.000013486 13 1 0.000035331 -0.000092136 0.000152735 14 1 0.000035331 0.000092137 0.000152735 15 16 -0.000948166 0.000000000 0.000211110 16 8 -0.003084903 -0.000000003 0.000097404 17 8 0.000794497 -0.000000002 -0.002224221 18 1 0.000026488 0.000041444 0.000184789 19 1 0.000026489 -0.000041443 0.000184790 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084903 RMS 0.000693987 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004916076 at pt 48 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.47712 # 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 0.704325 -0.711992 -0.340865 2 6 0 0.704326 0.711989 -0.340868 3 6 0 1.884894 1.412433 -0.121068 4 6 0 3.067467 0.697357 0.126970 5 6 0 3.067466 -0.697361 0.126972 6 6 0 1.884892 -1.412436 -0.121062 7 6 0 -0.654242 -1.322566 -0.453298 8 6 0 -0.654240 1.322565 -0.453304 9 1 0 1.891637 2.500606 -0.117121 10 1 0 3.989255 1.241649 0.329603 11 1 0 3.989253 -1.241653 0.329608 12 1 0 1.891633 -2.500609 -0.117111 13 1 0 -0.893086 -1.628451 -1.489954 14 1 0 -0.893084 1.628445 -1.489962 15 16 0 -1.696408 0.000002 0.141781 16 8 0 -1.681313 0.000005 1.586866 17 8 0 -2.967801 0.000001 -0.543502 18 1 0 -0.750365 -2.254621 0.134769 19 1 0 -0.750362 2.254623 0.134759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423981 0.000000 3 C 2.440335 1.390207 0.000000 4 C 2.790981 2.409050 1.404042 0.000000 5 C 2.409050 2.790981 2.431302 1.394718 0.000000 6 C 1.390207 2.440335 2.824869 2.431302 1.404042 7 C 1.493702 2.449032 3.746706 4.274098 3.818206 8 C 2.449032 1.493702 2.562354 3.818207 4.274098 9 H 3.432281 2.158453 1.088201 2.166532 3.416013 10 H 3.880335 3.394234 2.158843 1.089498 2.156505 11 H 3.394234 3.880335 3.416959 2.156505 1.089498 12 H 2.158453 3.432281 3.913050 3.416013 2.166532 13 H 2.170720 3.057742 4.340277 4.869272 4.378053 14 H 3.057741 2.170720 3.104463 4.378053 4.869271 15 S 2.550176 2.550176 3.858727 4.814668 4.814668 16 O 3.148707 3.148706 4.198788 5.016822 5.016822 17 O 3.745999 3.745999 5.071693 6.112307 6.112307 18 H 2.173030 3.338134 4.522978 4.825980 4.123221 19 H 3.338134 2.173030 2.778364 4.123221 4.825980 6 7 8 9 10 6 C 0.000000 7 C 2.562354 0.000000 8 C 3.746706 2.645131 0.000000 9 H 3.913050 4.605557 2.825294 0.000000 10 H 3.416959 5.361920 4.709727 2.486873 0.000000 11 H 2.158843 4.709727 5.361920 4.313243 2.483302 12 H 1.088201 2.825294 4.605557 5.001215 4.313243 13 H 3.104463 1.106918 3.136907 5.166088 5.948572 14 H 4.340276 3.136907 1.106918 3.224907 5.224716 15 S 3.858727 1.785893 1.785893 4.381109 5.822690 16 O 4.198789 2.639382 2.639382 4.682152 5.939505 17 O 5.071693 2.666435 2.666436 5.481694 7.120718 18 H 2.778364 1.106251 3.626476 5.445715 5.892865 19 H 4.522979 3.626476 1.106251 2.665353 4.850572 11 12 13 14 15 11 H 0.000000 12 H 2.486873 0.000000 13 H 5.224716 3.224906 0.000000 14 H 5.948572 5.166087 3.256896 0.000000 15 S 5.822690 4.381109 2.441259 2.441259 0.000000 16 O 5.939506 4.682153 3.569312 3.569312 1.445163 17 O 7.120718 5.481694 2.802154 2.802155 1.444318 18 H 4.850572 2.665354 1.747050 4.211689 2.445071 19 H 5.892866 5.445715 4.211689 1.747050 2.445071 16 17 18 19 16 O 0.000000 17 O 2.488679 0.000000 18 H 2.838765 3.234254 0.000000 19 H 2.838765 3.234254 4.509245 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834241 0.7095335 0.6326973 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8738824215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 -0.000124 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) = -0.951578843620E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-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 0.000184193 0.000001450 0.000903450 2 6 0.000184193 -0.000001446 0.000903449 3 6 0.000384318 -0.000038142 -0.000144360 4 6 0.000623099 0.000011820 -0.001341858 5 6 0.000623098 -0.000011826 -0.001341855 6 6 0.000384317 0.000038142 -0.000144355 7 6 0.000196445 -0.000132555 0.001396582 8 6 0.000196445 0.000132562 0.001396585 9 1 0.000031765 -0.000003234 -0.000013442 10 1 0.000057131 -0.000004134 -0.000197266 11 1 0.000057131 0.000004133 -0.000197265 12 1 0.000031765 0.000003234 -0.000013442 13 1 0.000033730 -0.000089768 0.000150511 14 1 0.000033730 0.000089769 0.000150511 15 16 -0.000897995 0.000000000 0.000207462 16 8 -0.002983036 -0.000000002 0.000068111 17 8 0.000807774 -0.000000003 -0.002142837 18 1 0.000025950 0.000041963 0.000180009 19 1 0.000025950 -0.000041962 0.000180009 ------------------------------------------------------------------- Cartesian Forces: Max 0.002983036 RMS 0.000670800 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005124118 at pt 48 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72142 # 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 0.705584 -0.711904 -0.334012 2 6 0 0.705585 0.711902 -0.334015 3 6 0 1.887750 1.412295 -0.122197 4 6 0 3.072232 0.697368 0.116760 5 6 0 3.072231 -0.697373 0.116762 6 6 0 1.887748 -1.412299 -0.122192 7 6 0 -0.652682 -1.323539 -0.442602 8 6 0 -0.652680 1.323538 -0.442608 9 1 0 1.894474 2.500478 -0.118364 10 1 0 3.995596 1.241688 0.311995 11 1 0 3.995594 -1.241692 0.312000 12 1 0 1.894471 -2.500481 -0.118354 13 1 0 -0.890268 -1.637025 -1.477412 14 1 0 -0.890265 1.637020 -1.477419 15 16 0 -1.698849 0.000002 0.142330 16 8 0 -1.698366 0.000005 1.587484 17 8 0 -2.963337 0.000001 -0.555885 18 1 0 -0.748041 -2.251801 0.151801 19 1 0 -0.748037 2.251803 0.151791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423806 0.000000 3 C 2.440206 1.390299 0.000000 4 C 2.791105 2.409238 1.404001 0.000000 5 C 2.409238 2.791105 2.431213 1.394741 0.000000 6 C 1.390299 2.440206 2.824594 2.431213 1.404001 7 C 1.493578 2.449429 3.747165 4.274569 3.818370 8 C 2.449429 1.493578 2.562094 3.818370 4.274569 9 H 3.432108 2.158464 1.088210 2.166472 3.415940 10 H 3.880467 3.394433 2.158853 1.089495 2.156542 11 H 3.394433 3.880467 3.416897 2.156542 1.089495 12 H 2.158464 3.432108 3.912784 3.415940 2.166472 13 H 2.170243 3.061301 4.341929 4.867462 4.373298 14 H 3.061300 2.170243 3.099112 4.373298 4.867462 15 S 2.552452 2.552452 3.863708 4.821846 4.821846 16 O 3.158788 3.158788 4.216373 5.040631 5.040631 17 O 3.743931 3.743931 5.071065 6.112845 6.112845 18 H 2.172630 3.336552 4.521954 4.826315 4.124555 19 H 3.336552 2.172630 2.779787 4.124555 4.826315 6 7 8 9 10 6 C 0.000000 7 C 2.562094 0.000000 8 C 3.747165 2.647077 0.000000 9 H 3.912784 4.606109 2.824592 0.000000 10 H 3.416897 5.362489 4.709840 2.486860 0.000000 11 H 2.158853 4.709840 5.362489 4.313207 2.483380 12 H 1.088210 2.824592 4.606109 5.000959 4.313207 13 H 3.099112 1.107047 3.145187 5.169210 5.946481 14 H 4.341928 3.145187 1.107047 3.216732 5.218231 15 S 3.863708 1.785601 1.785601 4.385467 5.830718 16 O 4.216374 2.639408 2.639408 4.697956 5.965723 17 O 5.071065 2.665280 2.665280 5.481071 7.121920 18 H 2.779787 1.106381 3.625668 5.444266 5.893404 19 H 4.521955 3.625668 1.106381 2.667900 4.852634 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 5.218231 3.216732 0.000000 14 H 5.946480 5.169210 3.274045 0.000000 15 S 5.830719 4.385467 2.440743 2.440743 0.000000 16 O 5.965724 4.697957 3.567419 3.567419 1.445155 17 O 7.121920 5.481071 2.797621 2.797621 1.444449 18 H 4.852634 2.667900 1.747144 4.218710 2.444329 19 H 5.893405 5.444266 4.218711 1.747144 2.444329 16 17 18 19 16 O 0.000000 17 O 2.488812 0.000000 18 H 2.834597 3.237124 0.000000 19 H 2.834596 3.237124 4.503605 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858448 0.7079461 0.6311530 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7849206990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000124 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) = -0.954973717622E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.90D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-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 0.000178239 0.000001095 0.000868884 2 6 0.000178239 -0.000001091 0.000868883 3 6 0.000364444 -0.000037325 -0.000143289 4 6 0.000584091 0.000011861 -0.001296175 5 6 0.000584090 -0.000011866 -0.001296171 6 6 0.000364443 0.000037325 -0.000143284 7 6 0.000189429 -0.000128301 0.001360330 8 6 0.000189430 0.000128307 0.001360332 9 1 0.000030081 -0.000003168 -0.000013349 10 1 0.000052667 -0.000004093 -0.000190198 11 1 0.000052667 0.000004092 -0.000190197 12 1 0.000030081 0.000003168 -0.000013347 13 1 0.000032201 -0.000087340 0.000148231 14 1 0.000032200 0.000087341 0.000148231 15 16 -0.000849748 0.000000000 0.000203376 16 8 -0.002882142 -0.000000003 0.000040034 17 8 0.000818812 -0.000000002 -0.002062617 18 1 0.000025389 0.000042445 0.000175163 19 1 0.000025389 -0.000042445 0.000175164 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882142 RMS 0.000648015 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005345787 at pt 48 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96572 # 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 0.706841 -0.711817 -0.327193 2 6 0 0.706842 0.711815 -0.327196 3 6 0 1.890548 1.412159 -0.123356 4 6 0 3.076858 0.697381 0.106558 5 6 0 3.076857 -0.697385 0.106561 6 6 0 1.890546 -1.412162 -0.123350 7 6 0 -0.651124 -1.324511 -0.431826 8 6 0 -0.651122 1.324510 -0.431832 9 1 0 1.897252 2.500351 -0.119639 10 1 0 4.001729 1.241726 0.294430 11 1 0 4.001727 -1.241730 0.294435 12 1 0 1.897249 -2.500354 -0.119630 13 1 0 -0.887501 -1.645685 -1.464689 14 1 0 -0.887498 1.645680 -1.464697 15 16 0 -1.701232 0.000002 0.142885 16 8 0 -1.715411 0.000005 1.587965 17 8 0 -2.958660 0.000001 -0.568225 18 1 0 -0.745692 -2.248873 0.168988 19 1 0 -0.745689 2.248875 0.168978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423632 0.000000 3 C 2.440079 1.390393 0.000000 4 C 2.791229 2.409424 1.403959 0.000000 5 C 2.409424 2.791229 2.431125 1.394766 0.000000 6 C 1.390393 2.440079 2.824321 2.431125 1.403959 7 C 1.493455 2.449824 3.747614 4.275014 3.818506 8 C 2.449824 1.493455 2.561820 3.818506 4.275014 9 H 3.431935 2.158476 1.088219 2.166411 3.415867 10 H 3.880597 3.394629 2.158861 1.089493 2.156579 11 H 3.394629 3.880597 3.416835 2.156579 1.089493 12 H 2.158476 3.431935 3.912521 3.415867 2.166411 13 H 2.169777 3.064902 4.343632 4.865687 4.368550 14 H 3.064902 2.169777 3.093746 4.368550 4.865687 15 S 2.554696 2.554696 3.868585 4.828851 4.828851 16 O 3.168884 3.168883 4.233879 5.064261 5.064261 17 O 3.741748 3.741748 5.070199 6.113031 6.113031 18 H 2.172232 3.334925 4.520883 4.826613 4.125881 19 H 3.334925 2.172232 2.781240 4.125881 4.826614 6 7 8 9 10 6 C 0.000000 7 C 2.561820 0.000000 8 C 3.747614 2.649020 0.000000 9 H 3.912521 4.606652 2.823876 0.000000 10 H 3.416835 5.363027 4.709918 2.486848 0.000000 11 H 2.158861 4.709918 5.363027 4.313171 2.483456 12 H 1.088219 2.823876 4.606652 5.000705 4.313171 13 H 3.093746 1.107174 3.153526 5.172390 5.944427 14 H 4.343632 3.153526 1.107174 3.208501 5.211742 15 S 3.868585 1.785316 1.785316 4.389733 5.838545 16 O 4.233880 2.639432 2.639432 4.713701 5.991727 17 O 5.070199 2.664144 2.664144 5.480225 7.122716 18 H 2.781240 1.106511 3.624775 5.442756 5.893897 19 H 4.520883 3.624775 1.106511 2.670520 4.854696 11 12 13 14 15 11 H 0.000000 12 H 2.486848 0.000000 13 H 5.211742 3.208500 0.000000 14 H 5.944427 5.172390 3.291365 0.000000 15 S 5.838545 4.389733 2.440233 2.440233 0.000000 16 O 5.991727 4.713702 3.565449 3.565449 1.445149 17 O 7.122716 5.480225 2.793140 2.793140 1.444577 18 H 4.854696 2.670521 1.747240 4.225704 2.443598 19 H 5.893898 5.442756 4.225704 1.747240 2.443598 16 17 18 19 16 O 0.000000 17 O 2.488940 0.000000 18 H 2.830424 3.240084 0.000000 19 H 2.830424 3.240084 4.497748 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881760 0.7063986 0.6296483 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6980357691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000124 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) = -0.958254719879E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172320 0.000000620 0.000835262 2 6 0.000172321 -0.000000616 0.000835262 3 6 0.000345027 -0.000036515 -0.000141896 4 6 0.000546772 0.000011785 -0.001251305 5 6 0.000546771 -0.000011790 -0.001251301 6 6 0.000345026 0.000036514 -0.000141891 7 6 0.000182472 -0.000123992 0.001324008 8 6 0.000182472 0.000123998 0.001324011 9 1 0.000028446 -0.000003104 -0.000013213 10 1 0.000048407 -0.000004054 -0.000183288 11 1 0.000048407 0.000004053 -0.000183288 12 1 0.000028446 0.000003103 -0.000013213 13 1 0.000030738 -0.000084861 0.000145901 14 1 0.000030738 0.000084862 0.000145901 15 16 -0.000803363 0.000000000 0.000198940 16 8 -0.002782344 -0.000000002 0.000013201 17 8 0.000827720 -0.000000003 -0.001983610 18 1 0.000024811 0.000042893 0.000170260 19 1 0.000024811 -0.000042892 0.000170260 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782344 RMS 0.000625635 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005582770 at pt 48 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21002 # 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 0.708094 -0.711730 -0.320408 2 6 0 0.708096 0.711727 -0.320411 3 6 0 1.893287 1.412024 -0.124541 4 6 0 3.081344 0.697394 0.096365 5 6 0 3.081343 -0.697398 0.096367 6 6 0 1.893285 -1.412027 -0.124535 7 6 0 -0.649567 -1.325480 -0.420971 8 6 0 -0.649565 1.325479 -0.420977 9 1 0 1.899969 2.500225 -0.120945 10 1 0 4.007656 1.241763 0.276908 11 1 0 4.007655 -1.241768 0.276912 12 1 0 1.899965 -2.500229 -0.120935 13 1 0 -0.884784 -1.654427 -1.451786 14 1 0 -0.884781 1.654422 -1.451793 15 16 0 -1.703555 0.000002 0.143445 16 8 0 -1.732443 0.000005 1.588304 17 8 0 -2.953772 0.000001 -0.580517 18 1 0 -0.743322 -2.245834 0.186327 19 1 0 -0.743319 2.245836 0.186316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423457 0.000000 3 C 2.439954 1.390489 0.000000 4 C 2.791351 2.409609 1.403914 0.000000 5 C 2.409609 2.791351 2.431036 1.394792 0.000000 6 C 1.390489 2.439954 2.824051 2.431036 1.403914 7 C 1.493334 2.450219 3.748053 4.275435 3.818614 8 C 2.450219 1.493334 2.561535 3.818614 4.275435 9 H 3.431765 2.158489 1.088228 2.166350 3.415796 10 H 3.880725 3.394824 2.158867 1.089490 2.156617 11 H 3.394824 3.880725 3.416771 2.156617 1.089490 12 H 2.158489 3.431765 3.912260 3.415796 2.166350 13 H 2.169321 3.068544 4.345386 4.863949 4.363811 14 H 3.068543 2.169321 3.088368 4.363811 4.863949 15 S 2.556907 2.556907 3.873357 4.835683 4.835683 16 O 3.178989 3.178989 4.251300 5.087708 5.087708 17 O 3.739450 3.739450 5.069093 6.112867 6.112867 18 H 2.171834 3.333251 4.519764 4.826878 4.127203 19 H 3.333251 2.171834 2.782726 4.127203 4.826878 6 7 8 9 10 6 C 0.000000 7 C 2.561535 0.000000 8 C 3.748053 2.650958 0.000000 9 H 3.912260 4.607187 2.823150 0.000000 10 H 3.416771 5.363534 4.709964 2.486837 0.000000 11 H 2.158867 4.709964 5.363534 4.313136 2.483531 12 H 1.088228 2.823150 4.607187 5.000454 4.313136 13 H 3.088368 1.107299 3.161919 5.175628 5.942413 14 H 4.345385 3.161919 1.107299 3.200215 5.205251 15 S 3.873357 1.785037 1.785037 4.393906 5.846171 16 O 4.251300 2.639454 2.639453 4.729381 6.017513 17 O 5.069093 2.663027 2.663027 5.479154 7.123106 18 H 2.782726 1.106640 3.623794 5.441184 5.894347 19 H 4.519764 3.623794 1.106640 2.673218 4.856762 11 12 13 14 15 11 H 0.000000 12 H 2.486837 0.000000 13 H 5.205251 3.200215 0.000000 14 H 5.942412 5.175627 3.308849 0.000000 15 S 5.846172 4.393906 2.439730 2.439730 0.000000 16 O 6.017513 4.729382 3.563399 3.563399 1.445147 17 O 7.123106 5.479154 2.788719 2.788719 1.444702 18 H 4.856762 2.673218 1.747337 4.232663 2.442880 19 H 5.894347 5.441184 4.232663 1.747337 2.442880 16 17 18 19 16 O 0.000000 17 O 2.489062 0.000000 18 H 2.826250 3.243133 0.000000 19 H 2.826250 3.243133 4.491669 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904197 0.7048908 0.6281830 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6132340879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 -0.000124 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) = -0.961423797616E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-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 0.000166375 0.000000179 0.000802524 2 6 0.000166375 -0.000000175 0.000802522 3 6 0.000326241 -0.000035714 -0.000140196 4 6 0.000511009 0.000011742 -0.001207250 5 6 0.000511008 -0.000011747 -0.001207248 6 6 0.000326240 0.000035714 -0.000140193 7 6 0.000175589 -0.000119651 0.001287659 8 6 0.000175589 0.000119657 0.001287660 9 1 0.000026861 -0.000003039 -0.000013043 10 1 0.000044345 -0.000004017 -0.000176528 11 1 0.000044345 0.000004016 -0.000176528 12 1 0.000026860 0.000003039 -0.000013043 13 1 0.000029338 -0.000082332 0.000143523 14 1 0.000029338 0.000082334 0.000143523 15 16 -0.000758789 0.000000000 0.000194229 16 8 -0.002683737 -0.000000001 -0.000012341 17 8 0.000834576 -0.000000003 -0.001905879 18 1 0.000024218 0.000043303 0.000165305 19 1 0.000024218 -0.000043303 0.000165306 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683737 RMS 0.000603661 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005835629 at pt 48 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45432 # 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 0.709344 -0.711643 -0.313656 2 6 0 0.709345 0.711641 -0.313659 3 6 0 1.895966 1.411891 -0.125753 4 6 0 3.085690 0.697407 0.086180 5 6 0 3.085689 -0.697412 0.086183 6 6 0 1.895964 -1.411894 -0.125747 7 6 0 -0.648013 -1.326445 -0.410039 8 6 0 -0.648011 1.326444 -0.410045 9 1 0 1.902624 2.500101 -0.122278 10 1 0 4.013379 1.241799 0.259427 11 1 0 4.013377 -1.241804 0.259431 12 1 0 1.902620 -2.500105 -0.122268 13 1 0 -0.882117 -1.663247 -1.438702 14 1 0 -0.882114 1.663242 -1.438709 15 16 0 -1.705820 0.000002 0.144011 16 8 0 -1.749458 0.000005 1.588500 17 8 0 -2.948673 0.000001 -0.592760 18 1 0 -0.740931 -2.242681 0.203812 19 1 0 -0.740927 2.242683 0.203802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423284 0.000000 3 C 2.439831 1.390586 0.000000 4 C 2.791472 2.409791 1.403868 0.000000 5 C 2.409791 2.791472 2.430949 1.394819 0.000000 6 C 1.390586 2.439831 2.823784 2.430949 1.403868 7 C 1.493214 2.450613 3.748484 4.275833 3.818698 8 C 2.450613 1.493214 2.561239 3.818698 4.275833 9 H 3.431595 2.158502 1.088237 2.166288 3.415727 10 H 3.880852 3.395016 2.158873 1.089488 2.156655 11 H 3.395016 3.880852 3.416708 2.156655 1.089488 12 H 2.158502 3.431595 3.912002 3.415727 2.166288 13 H 2.168876 3.072225 4.347189 4.862247 4.359082 14 H 3.072224 2.168876 3.082979 4.359082 4.862247 15 S 2.559084 2.559084 3.878023 4.842343 4.842343 16 O 3.189098 3.189098 4.268630 5.110968 5.110968 17 O 3.737034 3.737034 5.067747 6.112354 6.112354 18 H 2.171439 3.331530 4.518598 4.827109 4.128524 19 H 3.331530 2.171439 2.784247 4.128524 4.827109 6 7 8 9 10 6 C 0.000000 7 C 2.561239 0.000000 8 C 3.748484 2.652889 0.000000 9 H 3.912002 4.607712 2.822414 0.000000 10 H 3.416708 5.364013 4.709980 2.486827 0.000000 11 H 2.158873 4.709980 5.364013 4.313101 2.483603 12 H 1.088237 2.822414 4.607712 5.000206 4.313101 13 H 3.082979 1.107423 3.170362 5.178921 5.940439 14 H 4.347189 3.170361 1.107423 3.191879 5.198762 15 S 3.878023 1.784765 1.784765 4.397985 5.853598 16 O 4.268630 2.639472 2.639471 4.744991 6.043077 17 O 5.067747 2.661932 2.661932 5.477859 7.123093 18 H 2.784247 1.106768 3.622721 5.439549 5.894756 19 H 4.518598 3.622721 1.106768 2.675996 4.858836 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 5.198762 3.191878 0.000000 14 H 5.940438 5.178921 3.326489 0.000000 15 S 5.853598 4.397985 2.439234 2.439234 0.000000 16 O 6.043077 4.744992 3.561270 3.561270 1.445149 17 O 7.123093 5.477859 2.784361 2.784361 1.444824 18 H 4.858836 2.675996 1.747435 4.239581 2.442174 19 H 5.894757 5.439550 4.239581 1.747435 2.442174 16 17 18 19 16 O 0.000000 17 O 2.489179 0.000000 18 H 2.822079 3.246271 0.000000 19 H 2.822079 3.246271 4.485364 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925780 0.7034226 0.6267568 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5305208817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 -0.000124 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) = -0.964482899142E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-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 0.000160442 -0.000000276 0.000770638 2 6 0.000160442 0.000000280 0.000770638 3 6 0.000308036 -0.000034923 -0.000138243 4 6 0.000476786 0.000011682 -0.001163991 5 6 0.000476785 -0.000011688 -0.001163988 6 6 0.000308035 0.000034922 -0.000138240 7 6 0.000168785 -0.000115285 0.001251314 8 6 0.000168786 0.000115291 0.001251316 9 1 0.000025326 -0.000002976 -0.000012845 10 1 0.000040475 -0.000003981 -0.000169914 11 1 0.000040475 0.000003980 -0.000169913 12 1 0.000025326 0.000002976 -0.000012844 13 1 0.000027999 -0.000079760 0.000141101 14 1 0.000027999 0.000079761 0.000141101 15 16 -0.000715981 0.000000000 0.000189301 16 8 -0.002586404 -0.000000002 -0.000036570 17 8 0.000839461 -0.000000003 -0.001829471 18 1 0.000023614 0.000043674 0.000160306 19 1 0.000023614 -0.000043674 0.000160306 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586404 RMS 0.000582095 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006105627 at pt 48 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.69862 # 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 0.710588 -0.711557 -0.306936 2 6 0 0.710589 0.711554 -0.306939 3 6 0 1.898585 1.411759 -0.126989 4 6 0 3.089898 0.697422 0.076004 5 6 0 3.089897 -0.697426 0.076007 6 6 0 1.898583 -1.411762 -0.126984 7 6 0 -0.646462 -1.327405 -0.399031 8 6 0 -0.646460 1.327404 -0.399037 9 1 0 1.905216 2.499979 -0.123638 10 1 0 4.018898 1.241835 0.241987 11 1 0 4.018897 -1.241840 0.241992 12 1 0 1.905212 -2.499982 -0.123628 13 1 0 -0.879498 -1.672142 -1.425437 14 1 0 -0.879495 1.672137 -1.425445 15 16 0 -1.708025 0.000002 0.144580 16 8 0 -1.766453 0.000005 1.588552 17 8 0 -2.943363 0.000001 -0.604950 18 1 0 -0.738519 -2.239413 0.221441 19 1 0 -0.738516 2.239415 0.221431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423111 0.000000 3 C 2.439710 1.390684 0.000000 4 C 2.791591 2.409970 1.403820 0.000000 5 C 2.409970 2.791591 2.430862 1.394848 0.000000 6 C 1.390684 2.439710 2.823521 2.430862 1.403820 7 C 1.493096 2.451005 3.748905 4.276209 3.818758 8 C 2.451005 1.493096 2.560933 3.818758 4.276209 9 H 3.431428 2.158517 1.088245 2.166227 3.415659 10 H 3.880976 3.395207 2.158876 1.089485 2.156693 11 H 3.395207 3.880976 3.416643 2.156693 1.089485 12 H 2.158517 3.431428 3.911748 3.415659 2.166227 13 H 2.168442 3.075943 4.349041 4.860582 4.354366 14 H 3.075943 2.168442 3.077582 4.354366 4.860582 15 S 2.561224 2.561224 3.882582 4.848831 4.848831 16 O 3.199207 3.199207 4.285864 5.134036 5.134037 17 O 3.734499 3.734499 5.066159 6.111492 6.111492 18 H 2.171045 3.329761 4.517386 4.827310 4.129848 19 H 3.329761 2.171045 2.785805 4.129848 4.827310 6 7 8 9 10 6 C 0.000000 7 C 2.560933 0.000000 8 C 3.748905 2.654809 0.000000 9 H 3.911748 4.608228 2.821670 0.000000 10 H 3.416643 5.364465 4.709968 2.486818 0.000000 11 H 2.158876 4.709968 5.364465 4.313066 2.483674 12 H 1.088245 2.821670 4.608228 4.999961 4.313066 13 H 3.077582 1.107546 3.178849 5.182268 5.938506 14 H 4.349041 3.178849 1.107546 3.183495 5.192278 15 S 3.882582 1.784500 1.784500 4.401969 5.860826 16 O 4.285865 2.639486 2.639486 4.760526 6.068415 17 O 5.066159 2.660858 2.660858 5.476337 7.122678 18 H 2.785805 1.106896 3.621554 5.437853 5.895127 19 H 4.517386 3.621554 1.106896 2.678859 4.860924 11 12 13 14 15 11 H 0.000000 12 H 2.486818 0.000000 13 H 5.192278 3.183495 0.000000 14 H 5.938506 5.182268 3.344279 0.000000 15 S 5.860826 4.401970 2.438745 2.438745 0.000000 16 O 6.068416 4.760527 3.559058 3.559058 1.445154 17 O 7.122678 5.476337 2.780072 2.780072 1.444942 18 H 4.860924 2.678859 1.747535 4.246449 2.441480 19 H 5.895127 5.437853 4.246449 1.747535 2.441480 16 17 18 19 16 O 0.000000 17 O 2.489291 0.000000 18 H 2.817913 3.249497 0.000000 19 H 2.817912 3.249497 4.478827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946526 0.7019940 0.6253695 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4499006435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000284 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000124 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) = -0.967433971386E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-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 0.000154533 -0.000000737 0.000739578 2 6 0.000154533 0.000000740 0.000739577 3 6 0.000290421 -0.000034142 -0.000136067 4 6 0.000444056 0.000011617 -0.001121518 5 6 0.000444056 -0.000011622 -0.001121517 6 6 0.000290420 0.000034141 -0.000136064 7 6 0.000162071 -0.000110907 0.001215010 8 6 0.000162070 0.000110912 0.001215010 9 1 0.000023842 -0.000002914 -0.000012622 10 1 0.000036790 -0.000003946 -0.000163441 11 1 0.000036790 0.000003945 -0.000163441 12 1 0.000023842 0.000002914 -0.000012621 13 1 0.000026717 -0.000077147 0.000138636 14 1 0.000026716 0.000077149 0.000138637 15 16 -0.000674893 0.000000000 0.000184202 16 8 -0.002490415 -0.000000001 -0.000059472 17 8 0.000842448 -0.000000003 -0.001754425 18 1 0.000023000 0.000044005 0.000155268 19 1 0.000023000 -0.000044005 0.000155270 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490415 RMS 0.000560936 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006393821 at pt 48 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94293 # 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 0.711826 -0.711471 -0.300248 2 6 0 0.711827 0.711469 -0.300251 3 6 0 1.901142 1.411629 -0.128251 4 6 0 3.093967 0.697437 0.065837 5 6 0 3.093966 -0.697441 0.065840 6 6 0 1.901140 -1.411632 -0.128245 7 6 0 -0.644914 -1.328360 -0.387949 8 6 0 -0.644912 1.328359 -0.387955 9 1 0 1.907744 2.499858 -0.125022 10 1 0 4.024216 1.241869 0.224589 11 1 0 4.024214 -1.241874 0.224594 12 1 0 1.907740 -2.499861 -0.125012 13 1 0 -0.876927 -1.681108 -1.411992 14 1 0 -0.876925 1.681103 -1.412000 15 16 0 -1.710171 0.000002 0.145154 16 8 0 -1.783424 0.000005 1.588458 17 8 0 -2.937844 0.000001 -0.617085 18 1 0 -0.736089 -2.236026 0.239209 19 1 0 -0.736085 2.236029 0.239199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422940 0.000000 3 C 2.439592 1.390783 0.000000 4 C 2.791708 2.410147 1.403770 0.000000 5 C 2.410147 2.791708 2.430777 1.394878 0.000000 6 C 1.390783 2.439592 2.823261 2.430777 1.403770 7 C 1.492979 2.451395 3.749317 4.276564 3.818796 8 C 2.451395 1.492979 2.560619 3.818796 4.276564 9 H 3.431262 2.158531 1.088254 2.166166 3.415592 10 H 3.881098 3.395394 2.158879 1.089483 2.156732 11 H 3.395394 3.881098 3.416579 2.156732 1.089483 12 H 2.158531 3.431262 3.911497 3.415592 2.166166 13 H 2.168019 3.079697 4.350941 4.858956 4.349664 14 H 3.079697 2.168019 3.072179 4.349664 4.858956 15 S 2.563327 2.563327 3.887033 4.855147 4.855147 16 O 3.209311 3.209311 4.302998 5.156910 5.156910 17 O 3.731845 3.731845 5.064330 6.110281 6.110281 18 H 2.170654 3.327943 4.516126 4.827483 4.131176 19 H 3.327943 2.170654 2.787404 4.131176 4.827483 6 7 8 9 10 6 C 0.000000 7 C 2.560619 0.000000 8 C 3.749317 2.656718 0.000000 9 H 3.911497 4.608735 2.820921 0.000000 10 H 3.416579 5.364891 4.709930 2.486809 0.000000 11 H 2.158879 4.709930 5.364891 4.313031 2.483743 12 H 1.088254 2.820921 4.608735 4.999719 4.313031 13 H 3.072179 1.107667 3.187378 5.185669 5.936615 14 H 4.350940 3.187378 1.107667 3.175067 5.185801 15 S 3.887033 1.784241 1.784241 4.405858 5.867857 16 O 4.302999 2.639496 2.639496 4.775981 6.093525 17 O 5.064330 2.659807 2.659807 5.474589 7.121863 18 H 2.787404 1.107022 3.620288 5.436093 5.895462 19 H 4.516127 3.620289 1.107022 2.681808 4.863027 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 5.185801 3.175066 0.000000 14 H 5.936615 5.185669 3.362212 0.000000 15 S 5.867857 4.405858 2.438264 2.438264 0.000000 16 O 6.093525 4.775982 3.556765 3.556765 1.445161 17 O 7.121863 5.474589 2.775857 2.775857 1.445057 18 H 4.863027 2.681809 1.747636 4.253261 2.440800 19 H 5.895462 5.436094 4.253261 1.747636 2.440800 16 17 18 19 16 O 0.000000 17 O 2.489398 0.000000 18 H 2.813755 3.252811 0.000000 19 H 2.813755 3.252811 4.472055 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966455 0.7006046 0.6240208 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3713771701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 -0.000124 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) = -0.970278958565E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-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 0.000148662 -0.000001202 0.000709321 2 6 0.000148662 0.000001206 0.000709322 3 6 0.000273391 -0.000033372 -0.000133695 4 6 0.000412785 0.000011540 -0.001079828 5 6 0.000412784 -0.000011545 -0.001079825 6 6 0.000273391 0.000033371 -0.000133692 7 6 0.000155450 -0.000106524 0.001178773 8 6 0.000155450 0.000106530 0.001178775 9 1 0.000022410 -0.000002852 -0.000012379 10 1 0.000033286 -0.000003912 -0.000157107 11 1 0.000033286 0.000003911 -0.000157107 12 1 0.000022410 0.000002852 -0.000012379 13 1 0.000025489 -0.000074500 0.000136133 14 1 0.000025489 0.000074500 0.000136132 15 16 -0.000635486 0.000000001 0.000178969 16 8 -0.002395827 -0.000000001 -0.000081041 17 8 0.000843611 -0.000000003 -0.001680774 18 1 0.000022378 0.000044296 0.000150200 19 1 0.000022378 -0.000044295 0.000150200 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395827 RMS 0.000540186 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006701554 at pt 48 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.18723 # 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 0.713057 -0.711386 -0.293591 2 6 0 0.713058 0.711384 -0.293594 3 6 0 1.903637 1.411500 -0.129535 4 6 0 3.097898 0.697452 0.055680 5 6 0 3.097897 -0.697457 0.055683 6 6 0 1.903635 -1.411504 -0.129530 7 6 0 -0.643369 -1.329307 -0.376793 8 6 0 -0.643367 1.329306 -0.376799 9 1 0 1.910208 2.499738 -0.126431 10 1 0 4.029334 1.241903 0.207232 11 1 0 4.029332 -1.241908 0.207237 12 1 0 1.910204 -2.499742 -0.126421 13 1 0 -0.874404 -1.690142 -1.398366 14 1 0 -0.874401 1.690137 -1.398373 15 16 0 -1.712258 0.000002 0.145731 16 8 0 -1.800368 0.000005 1.588215 17 8 0 -2.932115 0.000001 -0.629163 18 1 0 -0.733640 -2.232520 0.257111 19 1 0 -0.733637 2.232522 0.257101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422770 0.000000 3 C 2.439476 1.390883 0.000000 4 C 2.791824 2.410321 1.403720 0.000000 5 C 2.410321 2.791824 2.430692 1.394909 0.000000 6 C 1.390883 2.439476 2.823004 2.430692 1.403720 7 C 1.492863 2.451782 3.749720 4.276899 3.818814 8 C 2.451782 1.492863 2.560298 3.818814 4.276899 9 H 3.431098 2.158547 1.088262 2.166104 3.415527 10 H 3.881218 3.395580 2.158880 1.089480 2.156770 11 H 3.395580 3.881218 3.416514 2.156770 1.089480 12 H 2.158547 3.431098 3.911249 3.415527 2.166104 13 H 2.167608 3.083485 4.352887 4.857369 4.344980 14 H 3.083485 2.167608 3.066771 4.344980 4.857369 15 S 2.565391 2.565391 3.891375 4.861291 4.861291 16 O 3.219406 3.219406 4.320027 5.179585 5.179585 17 O 3.729069 3.729069 5.062258 6.108723 6.108723 18 H 2.170266 3.326076 4.514821 4.827628 4.132513 19 H 3.326076 2.170266 2.789046 4.132513 4.827628 6 7 8 9 10 6 C 0.000000 7 C 2.560298 0.000000 8 C 3.749720 2.658613 0.000000 9 H 3.911249 4.609233 2.820167 0.000000 10 H 3.416514 5.365292 4.709869 2.486801 0.000000 11 H 2.158880 4.709869 5.365292 4.312997 2.483811 12 H 1.088262 2.820167 4.609233 4.999480 4.312997 13 H 3.066771 1.107786 3.195942 5.189121 5.934768 14 H 4.352887 3.195942 1.107786 3.166597 5.179334 15 S 3.891375 1.783989 1.783989 4.409650 5.874690 16 O 4.320028 2.639502 2.639502 4.791352 6.118402 17 O 5.062258 2.658779 2.658779 5.472615 7.120649 18 H 2.789046 1.107148 3.618922 5.434271 5.895763 19 H 4.514821 3.618922 1.107148 2.684849 4.865151 11 12 13 14 15 11 H 0.000000 12 H 2.486801 0.000000 13 H 5.179334 3.166597 0.000000 14 H 5.934768 5.189121 3.380279 0.000000 15 S 5.874690 4.409650 2.437790 2.437790 0.000000 16 O 6.118402 4.791352 3.554387 3.554387 1.445172 17 O 7.120649 5.472615 2.771720 2.771720 1.445168 18 H 4.865151 2.684849 1.747739 4.260009 2.440133 19 H 5.895763 5.434271 4.260009 1.747739 2.440133 16 17 18 19 16 O 0.000000 17 O 2.489501 0.000000 18 H 2.809611 3.256213 0.000000 19 H 2.809611 3.256213 4.465042 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985583 0.6992545 0.6227106 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2949542152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 -0.000124 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) = -0.973019799405E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-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 0.000142850 -0.000001692 0.000679850 2 6 0.000142850 0.000001695 0.000679848 3 6 0.000256920 -0.000032608 -0.000131152 4 6 0.000382947 0.000011428 -0.001038912 5 6 0.000382947 -0.000011433 -0.001038911 6 6 0.000256920 0.000032608 -0.000131149 7 6 0.000148933 -0.000102149 0.001142637 8 6 0.000148933 0.000102154 0.001142638 9 1 0.000021028 -0.000002792 -0.000012118 10 1 0.000029962 -0.000003878 -0.000150909 11 1 0.000029962 0.000003877 -0.000150909 12 1 0.000021028 0.000002792 -0.000012117 13 1 0.000024317 -0.000071821 0.000133591 14 1 0.000024316 0.000071822 0.000133591 15 16 -0.000597756 0.000000000 0.000173622 16 8 -0.002302688 0.000000000 -0.000101271 17 8 0.000843031 -0.000000003 -0.001608538 18 1 0.000021749 0.000044544 0.000145103 19 1 0.000021750 -0.000044543 0.000145105 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302688 RMS 0.000519842 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007029970 at pt 48 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43153 # 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 0.714280 -0.711302 -0.286966 2 6 0 0.714281 0.711299 -0.286969 3 6 0 1.906068 1.411374 -0.130843 4 6 0 3.101690 0.697468 0.045533 5 6 0 3.101689 -0.697473 0.045535 6 6 0 1.906066 -1.411378 -0.130837 7 6 0 -0.641829 -1.330246 -0.365565 8 6 0 -0.641827 1.330246 -0.365571 9 1 0 1.912606 2.499621 -0.127862 10 1 0 4.034252 1.241935 0.189917 11 1 0 4.034250 -1.241941 0.189922 12 1 0 1.912602 -2.499625 -0.127852 13 1 0 -0.871927 -1.699239 -1.384559 14 1 0 -0.871925 1.699234 -1.384567 15 16 0 -1.714287 0.000002 0.146311 16 8 0 -1.817282 0.000005 1.587822 17 8 0 -2.926178 0.000001 -0.641180 18 1 0 -0.731174 -2.228891 0.275143 19 1 0 -0.731171 2.228893 0.275133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422601 0.000000 3 C 2.439362 1.390984 0.000000 4 C 2.791938 2.410492 1.403668 0.000000 5 C 2.410492 2.791938 2.430608 1.394941 0.000000 6 C 1.390984 2.439362 2.822752 2.430608 1.403668 7 C 1.492750 2.452167 3.750114 4.277215 3.818813 8 C 2.452167 1.492750 2.559970 3.818813 4.277215 9 H 3.430936 2.158562 1.088271 2.166043 3.415464 10 H 3.881335 3.395762 2.158880 1.089478 2.156808 11 H 3.395762 3.881335 3.416450 2.156808 1.089478 12 H 2.158562 3.430936 3.911005 3.415464 2.166043 13 H 2.167207 3.087306 4.354880 4.855822 4.340315 14 H 3.087306 2.167207 3.061361 4.340315 4.855822 15 S 2.567415 2.567415 3.895607 4.867263 4.867263 16 O 3.229488 3.229488 4.336947 5.202058 5.202058 17 O 3.726171 3.726171 5.059942 6.106818 6.106818 18 H 2.169880 3.324158 4.513469 4.827748 4.133861 19 H 3.324159 2.169880 2.790732 4.133861 4.827748 6 7 8 9 10 6 C 0.000000 7 C 2.559970 0.000000 8 C 3.750114 2.660492 0.000000 9 H 3.911006 4.609721 2.819410 0.000000 10 H 3.416450 5.365670 4.709785 2.486793 0.000000 11 H 2.158880 4.709785 5.365670 4.312963 2.483876 12 H 1.088271 2.819410 4.609721 4.999246 4.312963 13 H 3.061361 1.107903 3.204538 5.192623 5.932965 14 H 4.354880 3.204537 1.107903 3.158090 5.172880 15 S 3.895607 1.783744 1.783744 4.413345 5.881326 16 O 4.336947 2.639504 2.639504 4.806633 6.143043 17 O 5.059942 2.657775 2.657775 5.470413 7.119038 18 H 2.790732 1.107272 3.617451 5.432385 5.896031 19 H 4.513469 3.617451 1.107272 2.687983 4.867299 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 5.172880 3.158090 0.000000 14 H 5.932965 5.192623 3.398473 0.000000 15 S 5.881326 4.413345 2.437324 2.437324 0.000000 16 O 6.143043 4.806633 3.551926 3.551926 1.445186 17 O 7.119038 5.470413 2.767665 2.767666 1.445276 18 H 4.867299 2.687983 1.747842 4.266686 2.439481 19 H 5.896031 5.432386 4.266686 1.747842 2.439481 16 17 18 19 16 O 0.000000 17 O 2.489599 0.000000 18 H 2.805483 3.259700 0.000000 19 H 2.805483 3.259700 4.457784 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003929 0.6979435 0.6214387 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2206340975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 -0.000124 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) = -0.975658424980E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-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 0.000137084 -0.000002162 0.000651148 2 6 0.000137083 0.000002165 0.000651150 3 6 0.000241065 -0.000031862 -0.000128447 4 6 0.000354476 0.000011337 -0.000998775 5 6 0.000354476 -0.000011341 -0.000998771 6 6 0.000241065 0.000031862 -0.000128445 7 6 0.000142517 -0.000097787 0.001106619 8 6 0.000142517 0.000097792 0.001106621 9 1 0.000019699 -0.000002733 -0.000011843 10 1 0.000026801 -0.000003845 -0.000144848 11 1 0.000026801 0.000003844 -0.000144847 12 1 0.000019698 0.000002733 -0.000011843 13 1 0.000023194 -0.000069115 0.000131013 14 1 0.000023194 0.000069115 0.000131013 15 16 -0.000561594 0.000000001 0.000168204 16 8 -0.002211046 -0.000000002 -0.000120174 17 8 0.000840738 -0.000000003 -0.001537757 18 1 0.000021116 0.000044748 0.000139989 19 1 0.000021116 -0.000044747 0.000139989 ------------------------------------------------------------------- Cartesian Forces: Max 0.002211046 RMS 0.000499902 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007381392 at pt 48 Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.67583 # 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 0.715495 -0.711218 -0.280370 2 6 0 0.715496 0.711216 -0.280373 3 6 0 1.908435 1.411250 -0.132173 4 6 0 3.105346 0.697485 0.035396 5 6 0 3.105345 -0.697489 0.035398 6 6 0 1.908433 -1.411254 -0.132167 7 6 0 -0.640293 -1.331176 -0.354267 8 6 0 -0.640291 1.331176 -0.354273 9 1 0 1.914938 2.499506 -0.129316 10 1 0 4.038973 1.241967 0.172644 11 1 0 4.038971 -1.241973 0.172648 12 1 0 1.914934 -2.499509 -0.129305 13 1 0 -0.869497 -1.708396 -1.370572 14 1 0 -0.869494 1.708391 -1.370579 15 16 0 -1.716256 0.000002 0.146893 16 8 0 -1.834162 0.000005 1.587278 17 8 0 -2.920032 0.000001 -0.653135 18 1 0 -0.728692 -2.225137 0.293301 19 1 0 -0.728689 2.225140 0.293291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422434 0.000000 3 C 2.439250 1.391084 0.000000 4 C 2.792049 2.410660 1.403615 0.000000 5 C 2.410660 2.792049 2.430525 1.394974 0.000000 6 C 1.391084 2.439250 2.822504 2.430525 1.403615 7 C 1.492638 2.452548 3.750499 4.277512 3.818796 8 C 2.452548 1.492638 2.559638 3.818796 4.277512 9 H 3.430777 2.158578 1.088279 2.165983 3.415403 10 H 3.881451 3.395942 2.158879 1.089476 2.156847 11 H 3.395942 3.881451 3.416385 2.156847 1.089476 12 H 2.158578 3.430777 3.910766 3.415403 2.165983 13 H 2.166818 3.091158 4.356918 4.854315 4.335672 14 H 3.091157 2.166818 3.055951 4.335672 4.854315 15 S 2.569397 2.569397 3.899729 4.873064 4.873064 16 O 3.239553 3.239552 4.353752 5.224323 5.224324 17 O 3.723149 3.723149 5.057383 6.104567 6.104567 18 H 2.169499 3.322191 4.512071 4.827844 4.135222 19 H 3.322191 2.169499 2.792465 4.135222 4.827844 6 7 8 9 10 6 C 0.000000 7 C 2.559638 0.000000 8 C 3.750499 2.662352 0.000000 9 H 3.910766 4.610199 2.818651 0.000000 10 H 3.416385 5.366025 4.709682 2.486786 0.000000 11 H 2.158879 4.709682 5.366025 4.312929 2.483940 12 H 1.088279 2.818651 4.610199 4.999015 4.312929 13 H 3.055951 1.108018 3.213160 5.196174 5.931208 14 H 4.356917 3.213159 1.108018 3.149549 5.166443 15 S 3.899729 1.783505 1.783505 4.416942 5.887767 16 O 4.353753 2.639501 2.639501 4.821820 6.167445 17 O 5.057383 2.656796 2.656796 5.467984 7.117031 18 H 2.792465 1.107395 3.615871 5.430436 5.896270 19 H 4.512071 3.615872 1.107395 2.691214 4.869474 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 5.166443 3.149549 0.000000 14 H 5.931208 5.196174 3.416787 0.000000 15 S 5.887767 4.416942 2.436867 2.436867 0.000000 16 O 6.167445 4.821821 3.549379 3.549379 1.445203 17 O 7.117031 5.467984 2.763699 2.763699 1.445380 18 H 4.869474 2.691215 1.747947 4.273285 2.438844 19 H 5.896270 5.430436 4.273285 1.747947 2.438844 16 17 18 19 16 O 0.000000 17 O 2.489692 0.000000 18 H 2.801375 3.263273 0.000000 19 H 2.801375 3.263273 4.450277 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021509 0.6966714 0.6202048 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1484197528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 -0.000124 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) = -0.978196756012E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-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 0.000131386 -0.000002631 0.000623207 2 6 0.000131387 0.000002634 0.000623203 3 6 0.000225790 -0.000031131 -0.000125601 4 6 0.000327352 0.000011240 -0.000959407 5 6 0.000327352 -0.000011244 -0.000959407 6 6 0.000225789 0.000031130 -0.000125598 7 6 0.000136212 -0.000093450 0.001070750 8 6 0.000136212 0.000093455 0.001070750 9 1 0.000018420 -0.000002674 -0.000011555 10 1 0.000023804 -0.000003813 -0.000138919 11 1 0.000023804 0.000003812 -0.000138919 12 1 0.000018420 0.000002674 -0.000011555 13 1 0.000022120 -0.000066384 0.000128400 14 1 0.000022120 0.000066385 0.000128400 15 16 -0.000526995 0.000000000 0.000162732 16 8 -0.002120939 0.000000000 -0.000137753 17 8 0.000836809 -0.000000003 -0.001468444 18 1 0.000020477 0.000044906 0.000134858 19 1 0.000020478 -0.000044906 0.000134859 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120939 RMS 0.000480364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007757108 at pt 48 Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.92013 # 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 0.716700 -0.711136 -0.273806 2 6 0 0.716701 0.711134 -0.273809 3 6 0 1.910737 1.411129 -0.133524 4 6 0 3.108863 0.697501 0.025270 5 6 0 3.108862 -0.697506 0.025272 6 6 0 1.910735 -1.411132 -0.133518 7 6 0 -0.638762 -1.332096 -0.342899 8 6 0 -0.638760 1.332095 -0.342905 9 1 0 1.917203 2.499392 -0.130790 10 1 0 4.043496 1.241998 0.155412 11 1 0 4.043495 -1.242004 0.155417 12 1 0 1.917199 -2.499396 -0.130779 13 1 0 -0.867112 -1.717608 -1.356404 14 1 0 -0.867109 1.717603 -1.356411 15 16 0 -1.718166 0.000002 0.147477 16 8 0 -1.851005 0.000005 1.586582 17 8 0 -2.913680 0.000001 -0.665025 18 1 0 -0.726195 -2.221257 0.311579 19 1 0 -0.726192 2.221259 0.311569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422270 0.000000 3 C 2.439141 1.391185 0.000000 4 C 2.792159 2.410825 1.403562 0.000000 5 C 2.410825 2.792159 2.430444 1.395007 0.000000 6 C 1.391185 2.439141 2.822260 2.430444 1.403562 7 C 1.492529 2.452925 3.750875 4.277793 3.818762 8 C 2.452925 1.492529 2.559301 3.818762 4.277793 9 H 3.430620 2.158594 1.088287 2.165923 3.415343 10 H 3.881564 3.396118 2.158877 1.089474 2.156885 11 H 3.396118 3.881564 3.416321 2.156885 1.089474 12 H 2.158594 3.430620 3.910531 3.415343 2.165923 13 H 2.166440 3.095038 4.358999 4.852850 4.331052 14 H 3.095038 2.166440 3.050543 4.331052 4.852850 15 S 2.571336 2.571336 3.903739 4.878694 4.878694 16 O 3.249596 3.249596 4.370440 5.246379 5.246379 17 O 3.720003 3.720003 5.054579 6.101970 6.101970 18 H 2.169121 3.320172 4.510627 4.827918 4.136599 19 H 3.320172 2.169121 2.794247 4.136599 4.827918 6 7 8 9 10 6 C 0.000000 7 C 2.559301 0.000000 8 C 3.750875 2.664191 0.000000 9 H 3.910531 4.610667 2.817893 0.000000 10 H 3.416321 5.366360 4.709561 2.486780 0.000000 11 H 2.158877 4.709561 5.366360 4.312896 2.484002 12 H 1.088287 2.817893 4.610667 4.998788 4.312896 13 H 3.050543 1.108131 3.221803 5.199772 5.929496 14 H 4.358999 3.221803 1.108131 3.140977 5.160025 15 S 3.903739 1.783274 1.783274 4.420441 5.894012 16 O 4.370440 2.639493 2.639493 4.836910 6.191603 17 O 5.054579 2.655842 2.655842 5.465326 7.114631 18 H 2.794247 1.107517 3.614181 5.428423 5.896480 19 H 4.510627 3.614181 1.107517 2.694545 4.871680 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.160025 3.140977 0.000000 14 H 5.929496 5.199772 3.435211 0.000000 15 S 5.894012 4.420441 2.436418 2.436418 0.000000 16 O 6.191603 4.836910 3.546746 3.546746 1.445223 17 O 7.114631 5.465326 2.759823 2.759823 1.445480 18 H 4.871680 2.694546 1.748052 4.279798 2.438222 19 H 5.896480 5.428423 4.279798 1.748052 2.438222 16 17 18 19 16 O 0.000000 17 O 2.489781 0.000000 18 H 2.797291 3.266929 0.000000 19 H 2.797291 3.266929 4.442516 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038341 0.6954383 0.6190088 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0783134028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 -0.000124 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) = -0.980636700294E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-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 0.000125767 -0.000003104 0.000596000 2 6 0.000125767 0.000003107 0.000596005 3 6 0.000211089 -0.000030413 -0.000122624 4 6 0.000301542 0.000011132 -0.000920814 5 6 0.000301541 -0.000011137 -0.000920811 6 6 0.000211089 0.000030412 -0.000122623 7 6 0.000130018 -0.000089145 0.001035046 8 6 0.000130018 0.000089150 0.001035048 9 1 0.000017192 -0.000002617 -0.000011255 10 1 0.000020967 -0.000003782 -0.000133124 11 1 0.000020966 0.000003781 -0.000133123 12 1 0.000017192 0.000002617 -0.000011256 13 1 0.000021095 -0.000063635 0.000125754 14 1 0.000021095 0.000063634 0.000125754 15 16 -0.000493927 0.000000002 0.000157219 16 8 -0.002032394 -0.000000001 -0.000154020 17 8 0.000831309 -0.000000003 -0.001400612 18 1 0.000019836 0.000045018 0.000129718 19 1 0.000019836 -0.000045018 0.000129718 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032394 RMS 0.000461225 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008159102 at pt 48 Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.16444 # 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 0.717894 -0.711055 -0.267270 2 6 0 0.717895 0.711052 -0.267273 3 6 0 1.912974 1.411009 -0.134896 4 6 0 3.112244 0.697518 0.015155 5 6 0 3.112243 -0.697523 0.015158 6 6 0 1.912972 -1.411013 -0.134890 7 6 0 -0.637236 -1.333004 -0.331463 8 6 0 -0.637234 1.333004 -0.331469 9 1 0 1.919401 2.499281 -0.132284 10 1 0 4.047825 1.242028 0.138222 11 1 0 4.047823 -1.242034 0.138227 12 1 0 1.919397 -2.499285 -0.132273 13 1 0 -0.864772 -1.726871 -1.342056 14 1 0 -0.864769 1.726867 -1.342063 15 16 0 -1.720017 0.000002 0.148063 16 8 0 -1.867808 0.000005 1.585732 17 8 0 -2.907120 0.000001 -0.676847 18 1 0 -0.723683 -2.217248 0.329973 19 1 0 -0.723680 2.217251 0.329963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422107 0.000000 3 C 2.439035 1.391285 0.000000 4 C 2.792266 2.410986 1.403508 0.000000 5 C 2.410986 2.792266 2.430364 1.395041 0.000000 6 C 1.391285 2.439035 2.822022 2.430364 1.403508 7 C 1.492421 2.453297 3.751242 4.278056 3.818714 8 C 2.453297 1.492421 2.558962 3.818714 4.278056 9 H 3.430466 2.158611 1.088294 2.165863 3.415284 10 H 3.881674 3.396291 2.158874 1.089472 2.156923 11 H 3.396291 3.881674 3.416257 2.156923 1.089472 12 H 2.158611 3.430466 3.910300 3.415284 2.165863 13 H 2.166074 3.098946 4.361123 4.851427 4.326457 14 H 3.098945 2.166074 3.045139 4.326457 4.851426 15 S 2.573230 2.573230 3.907637 4.884152 4.884152 16 O 3.259614 3.259614 4.387004 5.268222 5.268222 17 O 3.716730 3.716730 5.051531 6.099028 6.099028 18 H 2.168747 3.318101 4.509137 4.827972 4.137995 19 H 3.318101 2.168747 2.796080 4.137995 4.827972 6 7 8 9 10 6 C 0.000000 7 C 2.558962 0.000000 8 C 3.751242 2.666008 0.000000 9 H 3.910300 4.611125 2.817137 0.000000 10 H 3.416257 5.366674 4.709423 2.486775 0.000000 11 H 2.158874 4.709423 5.366674 4.312864 2.484062 12 H 1.088294 2.817137 4.611125 4.998566 4.312864 13 H 3.045139 1.108242 3.230463 5.203415 5.927832 14 H 4.361123 3.230463 1.108242 3.132378 5.153629 15 S 3.907637 1.783049 1.783049 4.423840 5.900062 16 O 4.387004 2.639481 2.639481 4.851898 6.215515 17 O 5.051530 2.654913 2.654913 5.462441 7.111837 18 H 2.796080 1.107637 3.612377 5.426345 5.896664 19 H 4.509137 3.612377 1.107637 2.697979 4.873919 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 5.153629 3.132378 0.000000 14 H 5.927832 5.203415 3.453738 0.000000 15 S 5.900062 4.423840 2.435978 2.435978 0.000000 16 O 6.215515 4.851898 3.544027 3.544027 1.445245 17 O 7.111837 5.462441 2.756044 2.756044 1.445576 18 H 4.873919 2.697979 1.748158 4.286216 2.437615 19 H 5.896665 5.426346 4.286216 1.748158 2.437615 16 17 18 19 16 O 0.000000 17 O 2.489866 0.000000 18 H 2.793235 3.270669 0.000000 19 H 2.793235 3.270669 4.434498 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054441 0.6942438 0.6178505 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0103169945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 -0.000124 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) = -0.982980149798E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120231 -0.000003571 0.000569534 2 6 0.000120232 0.000003573 0.000569529 3 6 0.000196965 -0.000029710 -0.000119531 4 6 0.000277006 0.000011024 -0.000882985 5 6 0.000277006 -0.000011028 -0.000882987 6 6 0.000196964 0.000029709 -0.000119529 7 6 0.000123941 -0.000084883 0.000999530 8 6 0.000123941 0.000084887 0.000999530 9 1 0.000016014 -0.000002561 -0.000010947 10 1 0.000018282 -0.000003750 -0.000127457 11 1 0.000018283 0.000003750 -0.000127458 12 1 0.000016014 0.000002561 -0.000010946 13 1 0.000020117 -0.000060867 0.000123075 14 1 0.000020116 0.000060869 0.000123075 15 16 -0.000462350 -0.000000001 0.000151683 16 8 -0.001945439 0.000000001 -0.000168987 17 8 0.000824293 -0.000000003 -0.001334272 18 1 0.000019192 0.000045082 0.000124571 19 1 0.000019192 -0.000045082 0.000124573 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945439 RMS 0.000442481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008586666 at pt 48 Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.40874 # 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 0.719078 -0.710975 -0.260765 2 6 0 0.719079 0.710972 -0.260768 3 6 0 1.915143 1.410892 -0.136288 4 6 0 3.115488 0.697535 0.005052 5 6 0 3.115487 -0.697540 0.005055 6 6 0 1.915141 -1.410896 -0.136282 7 6 0 -0.635716 -1.333899 -0.319962 8 6 0 -0.635714 1.333899 -0.319967 9 1 0 1.921531 2.499172 -0.133797 10 1 0 4.051959 1.242057 0.121075 11 1 0 4.051957 -1.242063 0.121080 12 1 0 1.921527 -2.499176 -0.133786 13 1 0 -0.862476 -1.736182 -1.327528 14 1 0 -0.862473 1.736177 -1.327535 15 16 0 -1.721809 0.000002 0.148650 16 8 0 -1.884568 0.000005 1.584727 17 8 0 -2.900355 0.000001 -0.688599 18 1 0 -0.721158 -2.213108 0.348479 19 1 0 -0.721155 2.213111 0.348469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421947 0.000000 3 C 2.438931 1.391385 0.000000 4 C 2.792372 2.411144 1.403453 0.000000 5 C 2.411144 2.792372 2.430286 1.395075 0.000000 6 C 1.391385 2.438931 2.821788 2.430286 1.403453 7 C 1.492316 2.453665 3.751600 4.278305 3.818653 8 C 2.453665 1.492316 2.558621 3.818653 4.278305 9 H 3.430315 2.158627 1.088302 2.165804 3.415228 10 H 3.881782 3.396461 2.158871 1.089469 2.156960 11 H 3.396461 3.881782 3.416194 2.156960 1.089469 12 H 2.158627 3.430315 3.910074 3.415228 2.165804 13 H 2.165720 3.102879 4.363290 4.850046 4.321891 14 H 3.102879 2.165720 3.039742 4.321891 4.850046 15 S 2.575080 2.575080 3.911422 4.889439 4.889439 16 O 3.269603 3.269603 4.403442 5.289846 5.289847 17 O 3.713330 3.713330 5.048236 6.095742 6.095742 18 H 2.168378 3.315978 4.507601 4.828006 4.139412 19 H 3.315978 2.168378 2.797966 4.139412 4.828006 6 7 8 9 10 6 C 0.000000 7 C 2.558621 0.000000 8 C 3.751600 2.667798 0.000000 9 H 3.910074 4.611573 2.816385 0.000000 10 H 3.416194 5.366970 4.709271 2.486770 0.000000 11 H 2.158871 4.709271 5.366970 4.312832 2.484120 12 H 1.088302 2.816385 4.611573 4.998348 4.312832 13 H 3.039742 1.108351 3.239135 5.207102 5.926215 14 H 4.363289 3.239135 1.108351 3.123756 5.147259 15 S 3.911422 1.782831 1.782831 4.427138 5.905917 16 O 4.403442 2.639464 2.639464 4.866780 6.239176 17 O 5.048236 2.654011 2.654011 5.459327 7.108653 18 H 2.797966 1.107755 3.610454 5.424204 5.896824 19 H 4.507601 3.610454 1.107755 2.701518 4.876195 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.147259 3.123756 0.000000 14 H 5.926215 5.207102 3.472359 0.000000 15 S 5.905917 4.427139 2.435547 2.435547 0.000000 16 O 6.239176 4.866780 3.541221 3.541221 1.445270 17 O 7.108653 5.459327 2.752365 2.752365 1.445669 18 H 4.876195 2.701518 1.748264 4.292534 2.437024 19 H 5.896824 5.424204 4.292534 1.748264 2.437024 16 17 18 19 16 O 0.000000 17 O 2.489947 0.000000 18 H 2.789212 3.274489 0.000000 19 H 2.789212 3.274489 4.426219 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069828 0.6930880 0.6167298 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9444346776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 -0.000124 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) = -0.985228978097E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114788 -0.000004025 0.000543781 2 6 0.000114788 0.000004028 0.000543788 3 6 0.000183404 -0.000029023 -0.000116334 4 6 0.000253712 0.000010905 -0.000845932 5 6 0.000253712 -0.000010910 -0.000845926 6 6 0.000183403 0.000029023 -0.000116333 7 6 0.000118004 -0.000080714 0.000964216 8 6 0.000118005 0.000080719 0.000964218 9 1 0.000014889 -0.000002504 -0.000010627 10 1 0.000015748 -0.000003720 -0.000121921 11 1 0.000015748 0.000003719 -0.000121920 12 1 0.000014888 0.000002504 -0.000010627 13 1 0.000019181 -0.000058079 0.000120338 14 1 0.000019182 0.000058078 0.000120337 15 16 -0.000432232 0.000000002 0.000146122 16 8 -0.001860111 -0.000000002 -0.000182608 17 8 0.000815801 -0.000000003 -0.001269448 18 1 0.000018544 0.000045097 0.000119439 19 1 0.000018544 -0.000045095 0.000119438 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860111 RMS 0.000424130 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009039131 at pt 48 Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.65304 # 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 0.720249 -0.710896 -0.254288 2 6 0 0.720250 0.710894 -0.254291 3 6 0 1.917246 1.410778 -0.137700 4 6 0 3.118595 0.697553 -0.005039 5 6 0 3.118594 -0.697557 -0.005036 6 6 0 1.917244 -1.410781 -0.137694 7 6 0 -0.634202 -1.334781 -0.308395 8 6 0 -0.634200 1.334781 -0.308401 9 1 0 1.923592 2.499066 -0.135328 10 1 0 4.055900 1.242085 0.103970 11 1 0 4.055898 -1.242091 0.103975 12 1 0 1.923588 -2.499070 -0.135318 13 1 0 -0.860224 -1.745535 -1.312821 14 1 0 -0.860221 1.745530 -1.312829 15 16 0 -1.723542 0.000002 0.149239 16 8 0 -1.901280 0.000005 1.583566 17 8 0 -2.893385 0.000001 -0.700278 18 1 0 -0.718621 -2.208837 0.367089 19 1 0 -0.718618 2.208839 0.367080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421789 0.000000 3 C 2.438830 1.391485 0.000000 4 C 2.792474 2.411299 1.403399 0.000000 5 C 2.411299 2.792474 2.430209 1.395110 0.000000 6 C 1.391485 2.438830 2.821559 2.430209 1.403399 7 C 1.492212 2.454028 3.751948 4.278538 3.818580 8 C 2.454028 1.492212 2.558279 3.818580 4.278538 9 H 3.430166 2.158644 1.088309 2.165747 3.415173 10 H 3.881887 3.396627 2.158866 1.089467 2.156997 11 H 3.396627 3.881887 3.416131 2.156997 1.089467 12 H 2.158644 3.430166 3.909853 3.415173 2.165747 13 H 2.165378 3.106835 4.365496 4.848708 4.317354 14 H 3.106835 2.165378 3.034355 4.317354 4.848707 15 S 2.576882 2.576882 3.915093 4.894555 4.894555 16 O 3.279559 3.279559 4.419749 5.311251 5.311251 17 O 3.709803 3.709803 5.044696 6.092113 6.092113 18 H 2.168014 3.313803 4.506020 4.828023 4.140853 19 H 3.313803 2.168014 2.799908 4.140853 4.828023 6 7 8 9 10 6 C 0.000000 7 C 2.558279 0.000000 8 C 3.751948 2.669561 0.000000 9 H 3.909853 4.612011 2.815637 0.000000 10 H 3.416131 5.367247 4.709106 2.486766 0.000000 11 H 2.158866 4.709106 5.367247 4.312801 2.484176 12 H 1.088309 2.815637 4.612011 4.998136 4.312801 13 H 3.034355 1.108456 3.247813 5.210830 5.924647 14 H 4.365495 3.247813 1.108456 3.115114 5.140916 15 S 3.915094 1.782620 1.782620 4.430337 5.911579 16 O 4.419749 2.639443 2.639443 4.881552 6.262585 17 O 5.044696 2.653135 2.653135 5.455984 7.105079 18 H 2.799908 1.107872 3.608412 5.421998 5.896961 19 H 4.506020 3.608412 1.107872 2.705165 4.878510 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 5.140916 3.115114 0.000000 14 H 5.924646 5.210830 3.491064 0.000000 15 S 5.911579 4.430337 2.435125 2.435125 0.000000 16 O 6.262585 4.881552 3.538328 3.538328 1.445298 17 O 7.105079 5.455984 2.748790 2.748790 1.445757 18 H 4.878510 2.705165 1.748370 4.298743 2.436450 19 H 5.896961 5.421998 4.298743 1.748370 2.436450 16 17 18 19 16 O 0.000000 17 O 2.490024 0.000000 18 H 2.785225 3.278389 0.000000 19 H 2.785225 3.278389 4.417676 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084516 0.6919706 0.6156465 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8806628263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 -0.000124 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) = -0.987385036456E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-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 0.000109451 -0.000004497 0.000518738 2 6 0.000109451 0.000004499 0.000518732 3 6 0.000170406 -0.000028354 -0.000113036 4 6 0.000231627 0.000010784 -0.000809624 5 6 0.000231627 -0.000010788 -0.000809627 6 6 0.000170406 0.000028354 -0.000113033 7 6 0.000112156 -0.000076554 0.000929126 8 6 0.000112156 0.000076558 0.000929125 9 1 0.000013809 -0.000002451 -0.000010303 10 1 0.000013357 -0.000003690 -0.000116512 11 1 0.000013357 0.000003689 -0.000116513 12 1 0.000013809 0.000002451 -0.000010302 13 1 0.000018291 -0.000055291 0.000117594 14 1 0.000018291 0.000055293 0.000117595 15 16 -0.000403525 -0.000000002 0.000140586 16 8 -0.001776393 0.000000001 -0.000195027 17 8 0.000805928 -0.000000002 -0.001206113 18 1 0.000017897 0.000045059 0.000114296 19 1 0.000017898 -0.000045059 0.000114298 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776393 RMS 0.000406163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009532574 at pt 48 Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.89734 # 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 0.721408 -0.710818 -0.247839 2 6 0 0.721409 0.710816 -0.247842 3 6 0 1.919280 1.410666 -0.139130 4 6 0 3.121565 0.697570 -0.015117 5 6 0 3.121564 -0.697575 -0.015114 6 6 0 1.919278 -1.410670 -0.139124 7 6 0 -0.632694 -1.335647 -0.296766 8 6 0 -0.632692 1.335647 -0.296771 9 1 0 1.925583 2.498962 -0.136877 10 1 0 4.059649 1.242112 0.086907 11 1 0 4.059647 -1.242118 0.086912 12 1 0 1.925580 -2.498966 -0.136867 13 1 0 -0.858014 -1.754925 -1.297936 14 1 0 -0.858011 1.754920 -1.297944 15 16 0 -1.725216 0.000002 0.149828 16 8 0 -1.917943 0.000005 1.582248 17 8 0 -2.886211 0.000001 -0.711884 18 1 0 -0.716073 -2.204431 0.385800 19 1 0 -0.716070 2.204434 0.385791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421635 0.000000 3 C 2.438732 1.391583 0.000000 4 C 2.792575 2.411449 1.403344 0.000000 5 C 2.411449 2.792575 2.430133 1.395145 0.000000 6 C 1.391583 2.438732 2.821336 2.430133 1.403344 7 C 1.492112 2.454384 3.752287 4.278757 3.818497 8 C 2.454384 1.492112 2.557937 3.818497 4.278757 9 H 3.430021 2.158660 1.088317 2.165690 3.415120 10 H 3.881990 3.396789 2.158861 1.089466 2.157034 11 H 3.396789 3.881990 3.416069 2.157034 1.089466 12 H 2.158660 3.430021 3.909637 3.415120 2.165690 13 H 2.165048 3.110812 4.367741 4.847413 4.312849 14 H 3.110812 2.165048 3.028978 4.312849 4.847412 15 S 2.578637 2.578637 3.918650 4.899499 4.899499 16 O 3.289478 3.289478 4.435921 5.332431 5.332431 17 O 3.706146 3.706146 5.040910 6.088142 6.088142 18 H 2.167655 3.311574 4.504394 4.828024 4.142319 19 H 3.311575 2.167655 2.801906 4.142319 4.828024 6 7 8 9 10 6 C 0.000000 7 C 2.557937 0.000000 8 C 3.752287 2.671294 0.000000 9 H 3.909637 4.612437 2.814896 0.000000 10 H 3.416069 5.367507 4.708930 2.486762 0.000000 11 H 2.158861 4.708930 5.367507 4.312770 2.484230 12 H 1.088317 2.814896 4.612437 4.997928 4.312770 13 H 3.028978 1.108560 3.256491 5.214597 5.923126 14 H 4.367741 3.256491 1.108560 3.106457 5.134605 15 S 3.918650 1.782416 1.782416 4.433434 5.917048 16 O 4.435921 2.639418 2.639418 4.896210 6.285736 17 O 5.040910 2.652286 2.652286 5.452413 7.101118 18 H 2.801906 1.107986 3.606246 5.419728 5.897077 19 H 4.504394 3.606246 1.107986 2.708922 4.880869 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 5.134604 3.106457 0.000000 14 H 5.923126 5.214597 3.509845 0.000000 15 S 5.917048 4.433434 2.434713 2.434713 0.000000 16 O 6.285737 4.896211 3.535349 3.535349 1.445328 17 O 7.101118 5.452413 2.745324 2.745324 1.445841 18 H 4.880869 2.708922 1.748477 4.304835 2.435893 19 H 5.897077 5.419728 4.304835 1.748477 2.435893 16 17 18 19 16 O 0.000000 17 O 2.490097 0.000000 18 H 2.781280 3.282366 0.000000 19 H 2.781280 3.282367 4.408865 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098524 0.6908916 0.6146004 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8190050574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000124 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) = -0.989450143854E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-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 0.000104218 -0.000004954 0.000494371 2 6 0.000104218 0.000004957 0.000494376 3 6 0.000157961 -0.000027703 -0.000109646 4 6 0.000210714 0.000010661 -0.000774080 5 6 0.000210713 -0.000010664 -0.000774074 6 6 0.000157961 0.000027702 -0.000109646 7 6 0.000106438 -0.000072465 0.000894268 8 6 0.000106438 0.000072469 0.000894270 9 1 0.000012779 -0.000002399 -0.000009970 10 1 0.000011105 -0.000003660 -0.000111230 11 1 0.000011104 0.000003660 -0.000111229 12 1 0.000012778 0.000002399 -0.000009970 13 1 0.000017443 -0.000052499 0.000114822 14 1 0.000017443 0.000052498 0.000114822 15 16 -0.000376194 0.000000003 0.000135068 16 8 -0.001694319 -0.000000003 -0.000206198 17 8 0.000794700 -0.000000002 -0.001144283 18 1 0.000017250 0.000044972 0.000109165 19 1 0.000017249 -0.000044972 0.000109163 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694319 RMS 0.000388576 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010062959 at pt 48 Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.14164 # 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 0.722553 -0.710743 -0.241419 2 6 0 0.722554 0.710740 -0.241422 3 6 0 1.921246 1.410557 -0.140579 4 6 0 3.124400 0.697587 -0.025182 5 6 0 3.124399 -0.697592 -0.025179 6 6 0 1.921244 -1.410561 -0.140573 7 6 0 -0.631193 -1.336498 -0.285075 8 6 0 -0.631191 1.336497 -0.285080 9 1 0 1.927506 2.498861 -0.138443 10 1 0 4.063207 1.242138 0.069885 11 1 0 4.063205 -1.242144 0.069891 12 1 0 1.927502 -2.498864 -0.138432 13 1 0 -0.855847 -1.764348 -1.282873 14 1 0 -0.855844 1.764344 -1.282881 15 16 0 -1.726830 0.000002 0.150417 16 8 0 -1.934553 0.000005 1.580773 17 8 0 -2.878834 0.000001 -0.723412 18 1 0 -0.713514 -2.199890 0.404606 19 1 0 -0.713511 2.199893 0.404597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421483 0.000000 3 C 2.438636 1.391680 0.000000 4 C 2.792673 2.411596 1.403290 0.000000 5 C 2.411596 2.792673 2.430059 1.395180 0.000000 6 C 1.391680 2.438636 2.821118 2.430059 1.403290 7 C 1.492013 2.454734 3.752617 4.278963 3.818405 8 C 2.454734 1.492013 2.557596 3.818405 4.278963 9 H 3.429879 2.158677 1.088324 2.165634 3.415069 10 H 3.882090 3.396948 2.158855 1.089464 2.157070 11 H 3.396948 3.882090 3.416008 2.157070 1.089464 12 H 2.158677 3.429879 3.909427 3.415069 2.165634 13 H 2.164731 3.114809 4.370023 4.846161 4.308378 14 H 3.114809 2.164731 3.023615 4.308378 4.846161 15 S 2.580343 2.580343 3.922092 4.904273 4.904273 16 O 3.299357 3.299357 4.451954 5.353384 5.353384 17 O 3.702359 3.702359 5.036877 6.083829 6.083829 18 H 2.167302 3.309293 4.502723 4.828010 4.143814 19 H 3.309293 2.167302 2.803963 4.143814 4.828010 6 7 8 9 10 6 C 0.000000 7 C 2.557596 0.000000 8 C 3.752617 2.672995 0.000000 9 H 3.909427 4.612853 2.814164 0.000000 10 H 3.416008 5.367750 4.708744 2.486759 0.000000 11 H 2.158855 4.708744 5.367750 4.312741 2.484282 12 H 1.088324 2.814164 4.612853 4.997725 4.312741 13 H 3.023615 1.108660 3.265165 5.218402 5.921655 14 H 4.370023 3.265165 1.108660 3.097788 5.128327 15 S 3.922092 1.782219 1.782219 4.436429 5.922323 16 O 4.451954 2.639389 2.639389 4.910751 6.308629 17 O 5.036877 2.651463 2.651464 5.448614 7.096771 18 H 2.803964 1.108099 3.603954 5.417393 5.897174 19 H 4.502724 3.603954 1.108099 2.712792 4.883273 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.128327 3.097788 0.000000 14 H 5.921655 5.218402 3.528692 0.000000 15 S 5.922323 4.436430 2.434310 2.434310 0.000000 16 O 6.308629 4.910752 3.532282 3.532282 1.445360 17 O 7.096771 5.448614 2.741970 2.741970 1.445922 18 H 4.883273 2.712792 1.748583 4.310803 2.435353 19 H 5.897174 5.417394 4.310803 1.748583 2.435353 16 17 18 19 16 O 0.000000 17 O 2.490167 0.000000 18 H 2.777380 3.286420 0.000000 19 H 2.777380 3.286420 4.399784 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111869 0.6898509 0.6135914 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7594620092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 -0.000124 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) = -0.991426108858E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-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 0.000099100 -0.000005408 0.000470690 2 6 0.000099100 0.000005410 0.000470685 3 6 0.000146061 -0.000027069 -0.000106178 4 6 0.000190940 0.000010531 -0.000739271 5 6 0.000190940 -0.000010534 -0.000739275 6 6 0.000146061 0.000027068 -0.000106175 7 6 0.000100844 -0.000068451 0.000859660 8 6 0.000100844 0.000068454 0.000859659 9 1 0.000011794 -0.000002349 -0.000009632 10 1 0.000008986 -0.000003632 -0.000106071 11 1 0.000008986 0.000003631 -0.000106071 12 1 0.000011794 0.000002349 -0.000009632 13 1 0.000016636 -0.000049702 0.000112020 14 1 0.000016636 0.000049705 0.000112021 15 16 -0.000350215 -0.000000003 0.000129585 16 8 -0.001613889 0.000000002 -0.000216151 17 8 0.000782178 -0.000000002 -0.001083954 18 1 0.000016601 0.000044832 0.000104043 19 1 0.000016602 -0.000044833 0.000104046 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613889 RMS 0.000371364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010633928 at pt 48 Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.38595 # 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 0.723684 -0.710668 -0.235025 2 6 0 0.723685 0.710666 -0.235028 3 6 0 1.923142 1.410451 -0.142044 4 6 0 3.127099 0.697605 -0.035234 5 6 0 3.127098 -0.697610 -0.035232 6 6 0 1.923140 -1.410455 -0.142038 7 6 0 -0.629698 -1.337331 -0.273324 8 6 0 -0.629696 1.337330 -0.273330 9 1 0 1.929357 2.498762 -0.140024 10 1 0 4.066575 1.242163 0.052906 11 1 0 4.066573 -1.242169 0.052911 12 1 0 1.929354 -2.498766 -0.140014 13 1 0 -0.853721 -1.773800 -1.267634 14 1 0 -0.853718 1.773795 -1.267642 15 16 0 -1.728386 0.000002 0.151007 16 8 0 -1.951106 0.000005 1.579138 17 8 0 -2.871255 0.000001 -0.734861 18 1 0 -0.710947 -2.195213 0.423501 19 1 0 -0.710943 2.195216 0.423492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421335 0.000000 3 C 2.438543 1.391776 0.000000 4 C 2.792768 2.411739 1.403236 0.000000 5 C 2.411739 2.792768 2.429988 1.395215 0.000000 6 C 1.391776 2.438543 2.820906 2.429988 1.403236 7 C 1.491917 2.455077 3.752937 4.279156 3.818304 8 C 2.455077 1.491917 2.557258 3.818304 4.279156 9 H 3.429740 2.158693 1.088331 2.165579 3.415019 10 H 3.882186 3.397102 2.158849 1.089462 2.157106 11 H 3.397102 3.882186 3.415948 2.157106 1.089462 12 H 2.158693 3.429740 3.909222 3.415019 2.165579 13 H 2.164425 3.118823 4.372342 4.844953 4.303942 14 H 3.118823 2.164425 3.018268 4.303942 4.844953 15 S 2.581999 2.581999 3.925417 4.908876 4.908876 16 O 3.309192 3.309192 4.467844 5.374106 5.374106 17 O 3.698442 3.698442 5.032598 6.079175 6.079175 18 H 2.166955 3.306957 4.501009 4.827984 4.145339 19 H 3.306957 2.166955 2.806081 4.145339 4.827984 6 7 8 9 10 6 C 0.000000 7 C 2.557258 0.000000 8 C 3.752937 2.674661 0.000000 9 H 3.909222 4.613257 2.813441 0.000000 10 H 3.415948 5.367979 4.708550 2.486757 0.000000 11 H 2.158849 4.708550 5.367979 4.312712 2.484333 12 H 1.088331 2.813441 4.613257 4.997528 4.312712 13 H 3.018268 1.108758 3.273829 5.222242 5.920234 14 H 4.372342 3.273829 1.108758 3.089111 5.122085 15 S 3.925417 1.782029 1.782029 4.439323 5.927407 16 O 4.467844 2.639356 2.639356 4.925171 6.331258 17 O 5.032598 2.650669 2.650669 5.444586 7.092039 18 H 2.806081 1.108210 3.601533 5.414995 5.897254 19 H 4.501009 3.601533 1.108210 2.716777 4.885726 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.122085 3.089111 0.000000 14 H 5.920233 5.222242 3.547595 0.000000 15 S 5.927407 4.439323 2.433917 2.433917 0.000000 16 O 6.331258 4.925171 3.529129 3.529129 1.445394 17 O 7.092039 5.444586 2.738733 2.738733 1.445998 18 H 4.885726 2.716777 1.748689 4.316639 2.434831 19 H 5.897254 5.414995 4.316639 1.748689 2.434831 16 17 18 19 16 O 0.000000 17 O 2.490234 0.000000 18 H 2.773531 3.290546 0.000000 19 H 2.773531 3.290546 4.390429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124566 0.6888483 0.6126194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7020338488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000215 0.000000 0.000354 Rot= 1.000000 0.000000 -0.000124 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) = -0.993314700592E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-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 0.000094111 -0.000005877 0.000447656 2 6 0.000094111 0.000005879 0.000447663 3 6 0.000134680 -0.000026454 -0.000102637 4 6 0.000172283 0.000010379 -0.000705203 5 6 0.000172282 -0.000010383 -0.000705197 6 6 0.000134681 0.000026453 -0.000102639 7 6 0.000095366 -0.000064506 0.000825311 8 6 0.000095366 0.000064511 0.000825313 9 1 0.000010857 -0.000002300 -0.000009288 10 1 0.000006997 -0.000003604 -0.000101036 11 1 0.000006996 0.000003603 -0.000101035 12 1 0.000010857 0.000002300 -0.000009289 13 1 0.000015869 -0.000046913 0.000109191 14 1 0.000015870 0.000046910 0.000109190 15 16 -0.000325556 0.000000004 0.000124141 16 8 -0.001535107 -0.000000003 -0.000224921 17 8 0.000768428 -0.000000002 -0.001025103 18 1 0.000015954 0.000044641 0.000098943 19 1 0.000015953 -0.000044639 0.000098940 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535107 RMS 0.000354518 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011251073 at pt 48 Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.63025 # 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 0.724801 -0.710596 -0.228658 2 6 0 0.724802 0.710594 -0.228661 3 6 0 1.924968 1.410348 -0.143527 4 6 0 3.129662 0.697622 -0.045273 5 6 0 3.129661 -0.697627 -0.045270 6 6 0 1.924966 -1.410352 -0.143521 7 6 0 -0.628211 -1.338145 -0.261515 8 6 0 -0.628209 1.338145 -0.261521 9 1 0 1.931138 2.498666 -0.141621 10 1 0 4.069753 1.242188 0.035969 11 1 0 4.069752 -1.242194 0.035974 12 1 0 1.931135 -2.498670 -0.141610 13 1 0 -0.851635 -1.783274 -1.252220 14 1 0 -0.851632 1.783270 -1.252228 15 16 0 -1.729882 0.000002 0.151596 16 8 0 -1.967601 0.000005 1.577344 17 8 0 -2.863474 0.000001 -0.746228 18 1 0 -0.708371 -2.190398 0.442480 19 1 0 -0.708368 2.190401 0.442470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421190 0.000000 3 C 2.438453 1.391870 0.000000 4 C 2.792860 2.411877 1.403182 0.000000 5 C 2.411877 2.792860 2.429917 1.395250 0.000000 6 C 1.391870 2.438453 2.820700 2.429917 1.403182 7 C 1.491824 2.455413 3.753247 4.279336 3.818197 8 C 2.455413 1.491824 2.556922 3.818197 4.279337 9 H 3.429605 2.158710 1.088337 2.165526 3.414972 10 H 3.882280 3.397252 2.158842 1.089460 2.157141 11 H 3.397252 3.882280 3.415889 2.157141 1.089460 12 H 2.158710 3.429605 3.909023 3.414972 2.165526 13 H 2.164132 3.122852 4.374695 4.843789 4.299544 14 H 3.122852 2.164132 3.012939 4.299544 4.843789 15 S 2.583604 2.583604 3.928626 4.913309 4.913309 16 O 3.318979 3.318979 4.483588 5.394594 5.394594 17 O 3.694393 3.694393 5.028072 6.074183 6.074183 18 H 2.166615 3.304568 4.499250 4.827946 4.146897 19 H 3.304568 2.166615 2.808262 4.146897 4.827946 6 7 8 9 10 6 C 0.000000 7 C 2.556922 0.000000 8 C 3.753247 2.676289 0.000000 9 H 3.909023 4.613650 2.812730 0.000000 10 H 3.415889 5.368192 4.708350 2.486755 0.000000 11 H 2.158842 4.708350 5.368192 4.312684 2.484382 12 H 1.088337 2.812730 4.613650 4.997336 4.312684 13 H 3.012939 1.108853 3.282478 5.226115 5.918861 14 H 4.374694 3.282478 1.108853 3.080431 5.115883 15 S 3.928626 1.781846 1.781846 4.442113 5.932299 16 O 4.483588 2.639320 2.639320 4.939465 6.353621 17 O 5.028072 2.649902 2.649902 5.440330 7.086925 18 H 2.808262 1.108318 3.598979 5.412532 5.897319 19 H 4.499250 3.598980 1.108318 2.720879 4.888230 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.115883 3.080430 0.000000 14 H 5.918861 5.226115 3.566545 0.000000 15 S 5.932299 4.442113 2.433534 2.433534 0.000000 16 O 6.353621 4.939466 3.525890 3.525890 1.445431 17 O 7.086925 5.440330 2.735616 2.735616 1.446070 18 H 4.888230 2.720879 1.748794 4.322337 2.434327 19 H 5.897319 5.412532 4.322337 1.748794 2.434327 16 17 18 19 16 O 0.000000 17 O 2.490297 0.000000 18 H 2.769737 3.294744 0.000000 19 H 2.769737 3.294744 4.380798 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136633 0.6878836 0.6116842 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6467211735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 -0.000124 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) = -0.995117654530E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-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 0.000089222 -0.000006285 0.000425271 2 6 0.000089223 0.000006286 0.000425260 3 6 0.000123885 -0.000025860 -0.000099024 4 6 0.000154668 0.000010278 -0.000671857 5 6 0.000154669 -0.000010281 -0.000671864 6 6 0.000123884 0.000025860 -0.000099019 7 6 0.000090023 -0.000060666 0.000791238 8 6 0.000090023 0.000060668 0.000791235 9 1 0.000009965 -0.000002252 -0.000008943 10 1 0.000005132 -0.000003577 -0.000096116 11 1 0.000005133 0.000003577 -0.000096117 12 1 0.000009965 0.000002252 -0.000008941 13 1 0.000015139 -0.000044119 0.000106328 14 1 0.000015137 0.000044124 0.000106330 15 16 -0.000302206 -0.000000004 0.000118722 16 8 -0.001457972 0.000000003 -0.000232494 17 8 0.000753497 -0.000000002 -0.000967732 18 1 0.000015306 0.000044391 0.000093858 19 1 0.000015307 -0.000044393 0.000093863 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457972 RMS 0.000338034 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011915543 at pt 48 Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.87455 # 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 0.725901 -0.710525 -0.222317 2 6 0 0.725902 0.710523 -0.222320 3 6 0 1.926724 1.410248 -0.145025 4 6 0 3.132090 0.697640 -0.055298 5 6 0 3.132089 -0.697645 -0.055296 6 6 0 1.926722 -1.410252 -0.145019 7 6 0 -0.626732 -1.338939 -0.249650 8 6 0 -0.626730 1.338939 -0.249655 9 1 0 1.932848 2.498573 -0.143232 10 1 0 4.072745 1.242211 0.019072 11 1 0 4.072743 -1.242217 0.019078 12 1 0 1.932845 -2.498577 -0.143221 13 1 0 -0.849590 -1.792767 -1.236631 14 1 0 -0.849587 1.792763 -1.236639 15 16 0 -1.731319 0.000002 0.152184 16 8 0 -1.984033 0.000005 1.575390 17 8 0 -2.855493 0.000000 -0.757512 18 1 0 -0.705789 -2.185444 0.461536 19 1 0 -0.705785 2.185447 0.461527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421049 0.000000 3 C 2.438366 1.391963 0.000000 4 C 2.792950 2.412012 1.403128 0.000000 5 C 2.412012 2.792950 2.429849 1.395284 0.000000 6 C 1.391963 2.438366 2.820500 2.429849 1.403128 7 C 1.491733 2.455741 3.753547 4.279506 3.818084 8 C 2.455741 1.491733 2.556591 3.818084 4.279506 9 H 3.429474 2.158725 1.088344 2.165473 3.414926 10 H 3.882371 3.397398 2.158835 1.089459 2.157175 11 H 3.397398 3.882371 3.415831 2.157175 1.089459 12 H 2.158725 3.429474 3.908830 3.414926 2.165473 13 H 2.163852 3.126895 4.377080 4.842670 4.295185 14 H 3.126895 2.163852 3.007631 4.295185 4.842670 15 S 2.585156 2.585156 3.931718 4.917570 4.917570 16 O 3.328716 3.328716 4.499181 5.414846 5.414846 17 O 3.690213 3.690213 5.023300 6.068852 6.068852 18 H 2.166281 3.302124 4.497448 4.827898 4.148490 19 H 3.302124 2.166281 2.810506 4.148490 4.827898 6 7 8 9 10 6 C 0.000000 7 C 2.556591 0.000000 8 C 3.753547 2.677879 0.000000 9 H 3.908830 4.614031 2.812031 0.000000 10 H 3.415831 5.368392 4.708145 2.486754 0.000000 11 H 2.158835 4.708145 5.368392 4.312656 2.484428 12 H 1.088344 2.812031 4.614031 4.997150 4.312656 13 H 3.007631 1.108945 3.291105 5.230018 5.917539 14 H 4.377080 3.291105 1.108945 3.071751 5.109723 15 S 3.931718 1.781670 1.781670 4.444801 5.936999 16 O 4.499182 2.639282 2.639282 4.953631 6.375716 17 O 5.023300 2.649162 2.649163 5.435846 7.081430 18 H 2.810506 1.108424 3.596292 5.410006 5.897370 19 H 4.497448 3.596292 1.108424 2.725100 4.890788 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.109723 3.071751 0.000000 14 H 5.917539 5.230018 3.585531 0.000000 15 S 5.936999 4.444801 2.433162 2.433162 0.000000 16 O 6.375716 4.953631 3.522564 3.522564 1.445469 17 O 7.081430 5.435846 2.732622 2.732622 1.446138 18 H 4.890788 2.725100 1.748898 4.327887 2.433841 19 H 5.897370 5.410006 4.327887 1.748898 2.433841 16 17 18 19 16 O 0.000000 17 O 2.490357 0.000000 18 H 2.766002 3.299011 0.000000 19 H 2.766001 3.299011 4.370890 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148085 0.6869569 0.6107857 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5935240152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 -0.000124 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) = -0.996836669973E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-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 0.000084456 -0.000006682 0.000403479 2 6 0.000084456 0.000006685 0.000403487 3 6 0.000113602 -0.000025286 -0.000095348 4 6 0.000138091 0.000010174 -0.000639235 5 6 0.000138089 -0.000010178 -0.000639227 6 6 0.000113603 0.000025286 -0.000095349 7 6 0.000084801 -0.000056923 0.000757440 8 6 0.000084801 0.000056928 0.000757444 9 1 0.000009119 -0.000002206 -0.000008592 10 1 0.000003389 -0.000003550 -0.000091317 11 1 0.000003389 0.000003550 -0.000091315 12 1 0.000009119 0.000002206 -0.000008593 13 1 0.000014467 -0.000041338 0.000103441 14 1 0.000014468 0.000041335 0.000103440 15 16 -0.000280102 0.000000005 0.000113331 16 8 -0.001382484 -0.000000005 -0.000238861 17 8 0.000737412 -0.000000002 -0.000911839 18 1 0.000014662 0.000044089 0.000088808 19 1 0.000014661 -0.000044088 0.000088805 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382484 RMS 0.000321900 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012633048 at pt 48 Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.11885 # 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 0.726986 -0.710457 -0.216000 2 6 0 0.726987 0.710455 -0.216003 3 6 0 1.928408 1.410151 -0.146538 4 6 0 3.134383 0.697657 -0.065310 5 6 0 3.134382 -0.697662 -0.065307 6 6 0 1.928406 -1.410155 -0.146532 7 6 0 -0.625261 -1.339713 -0.237730 8 6 0 -0.625258 1.339713 -0.237736 9 1 0 1.934487 2.498483 -0.144856 10 1 0 4.075549 1.242233 0.002217 11 1 0 4.075547 -1.242240 0.002222 12 1 0 1.934483 -2.498487 -0.144845 13 1 0 -0.847583 -1.802274 -1.220870 14 1 0 -0.847580 1.802270 -1.220878 15 16 0 -1.732697 0.000002 0.152772 16 8 0 -2.000399 0.000005 1.573276 17 8 0 -2.847314 0.000000 -0.768710 18 1 0 -0.703201 -2.180350 0.480664 19 1 0 -0.703197 2.180353 0.480655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420912 0.000000 3 C 2.438282 1.392054 0.000000 4 C 2.793036 2.412142 1.403076 0.000000 5 C 2.412142 2.793036 2.429783 1.395318 0.000000 6 C 1.392054 2.438282 2.820306 2.429783 1.403076 7 C 1.491645 2.456061 3.753837 4.279664 3.817967 8 C 2.456061 1.491645 2.556265 3.817967 4.279664 9 H 3.429346 2.158741 1.088350 2.165423 3.414882 10 H 3.882459 3.397539 2.158828 1.089457 2.157208 11 H 3.397539 3.882459 3.415774 2.157208 1.089457 12 H 2.158741 3.429346 3.908643 3.414882 2.165423 13 H 2.163584 3.130948 4.379497 4.841593 4.290867 14 H 3.130948 2.163584 3.002345 4.290867 4.841593 15 S 2.586656 2.586656 3.934692 4.921662 4.921662 16 O 3.338397 3.338397 4.514621 5.434857 5.434857 17 O 3.685900 3.685900 5.018281 6.063183 6.063183 18 H 2.165955 3.299626 4.495603 4.827842 4.150119 19 H 3.299626 2.165955 2.812815 4.150119 4.827842 6 7 8 9 10 6 C 0.000000 7 C 2.556265 0.000000 8 C 3.753837 2.679426 0.000000 9 H 3.908643 4.614399 2.811347 0.000000 10 H 3.415774 5.368578 4.707937 2.486753 0.000000 11 H 2.158828 4.707937 5.368578 4.312630 2.484473 12 H 1.088350 2.811347 4.614399 4.996970 4.312630 13 H 3.002345 1.109033 3.299707 5.233950 5.916265 14 H 4.379497 3.299707 1.109033 3.063076 5.103607 15 S 3.934692 1.781500 1.781500 4.447385 5.941509 16 O 4.514621 2.639241 2.639241 4.967665 6.397539 17 O 5.018281 2.648451 2.648451 5.431135 7.075556 18 H 2.812815 1.108528 3.593468 5.407416 5.897409 19 H 4.495603 3.593468 1.108528 2.729441 4.893402 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.103607 3.063076 0.000000 14 H 5.916265 5.233950 3.604544 0.000000 15 S 5.941509 4.447385 2.432800 2.432800 0.000000 16 O 6.397539 4.967665 3.519154 3.519154 1.445508 17 O 7.075556 5.431135 2.729755 2.729755 1.446202 18 H 4.893402 2.729441 1.749001 4.333284 2.433374 19 H 5.897409 5.407416 4.333284 1.749001 2.433374 16 17 18 19 16 O 0.000000 17 O 2.490414 0.000000 18 H 2.762331 3.303344 0.000000 19 H 2.762331 3.303344 4.360702 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158940 0.6860679 0.6099237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5424426366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000196 0.000000 0.000372 Rot= 1.000000 0.000000 -0.000124 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) = -0.998473406673E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-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 0.000079862 -0.000007151 0.000382325 2 6 0.000079862 0.000007153 0.000382314 3 6 0.000103765 -0.000024732 -0.000091635 4 6 0.000122560 0.000010000 -0.000607284 5 6 0.000122562 -0.000010003 -0.000607293 6 6 0.000103764 0.000024731 -0.000091631 7 6 0.000079694 -0.000053252 0.000723933 8 6 0.000079694 0.000053254 0.000723931 9 1 0.000008317 -0.000002163 -0.000008241 10 1 0.000001760 -0.000003524 -0.000086630 11 1 0.000001760 0.000003524 -0.000086632 12 1 0.000008317 0.000002163 -0.000008239 13 1 0.000013811 -0.000038570 0.000100524 14 1 0.000013809 0.000038575 0.000100525 15 16 -0.000259157 -0.000000005 0.000107993 16 8 -0.001308636 0.000000004 -0.000244120 17 8 0.000720217 -0.000000002 -0.000857396 18 1 0.000014018 0.000043729 0.000083775 19 1 0.000014019 -0.000043730 0.000083780 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308636 RMS 0.000306109 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013414240 at pt 71 Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.36315 # 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 0.728054 -0.710390 -0.209708 2 6 0 0.728055 0.710388 -0.209711 3 6 0 1.930021 1.410058 -0.148066 4 6 0 3.136541 0.697673 -0.075307 5 6 0 3.136540 -0.697679 -0.075304 6 6 0 1.930019 -1.410062 -0.148060 7 6 0 -0.623797 -1.340465 -0.225757 8 6 0 -0.623795 1.340465 -0.225763 9 1 0 1.936053 2.498396 -0.146492 10 1 0 4.078167 1.242255 -0.014598 11 1 0 4.078165 -1.242261 -0.014592 12 1 0 1.936049 -2.498400 -0.146482 13 1 0 -0.845614 -1.811788 -1.204938 14 1 0 -0.845612 1.811785 -1.204946 15 16 0 -1.734017 0.000002 0.153359 16 8 0 -2.016698 0.000005 1.570999 17 8 0 -2.838937 0.000000 -0.779820 18 1 0 -0.700609 -2.175115 0.499857 19 1 0 -0.700605 2.175118 0.499848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420778 0.000000 3 C 2.438201 1.392142 0.000000 4 C 2.793120 2.412267 1.403024 0.000000 5 C 2.412267 2.793120 2.429719 1.395352 0.000000 6 C 1.392142 2.438201 2.820120 2.429719 1.403024 7 C 1.491561 2.456371 3.754117 4.279812 3.817846 8 C 2.456371 1.491561 2.555945 3.817846 4.279812 9 H 3.429223 2.158756 1.088356 2.165373 3.414840 10 H 3.882544 3.397676 2.158820 1.089455 2.157241 11 H 3.397676 3.882544 3.415719 2.157241 1.089455 12 H 2.158756 3.429223 3.908463 3.414840 2.165373 13 H 2.163329 3.135010 4.381943 4.840561 4.286592 14 H 3.135010 2.163329 2.997084 4.286592 4.840561 15 S 2.588101 2.588101 3.937548 4.925583 4.925583 16 O 3.348021 3.348021 4.529903 5.454625 5.454625 17 O 3.681454 3.681454 5.013016 6.057179 6.057179 18 H 2.165636 3.297074 4.493716 4.827779 4.151788 19 H 3.297074 2.165636 2.815192 4.151788 4.827779 6 7 8 9 10 6 C 0.000000 7 C 2.555945 0.000000 8 C 3.754117 2.680929 0.000000 9 H 3.908463 4.614756 2.810678 0.000000 10 H 3.415719 5.368752 4.707726 2.486753 0.000000 11 H 2.158820 4.707726 5.368752 4.312605 2.484516 12 H 1.088356 2.810678 4.614756 4.996796 4.312605 13 H 2.997084 1.109119 3.308276 5.237907 5.915041 14 H 4.381943 3.308276 1.109119 3.054410 5.097538 15 S 3.937548 1.781338 1.781338 4.449865 5.945829 16 O 4.529903 2.639198 2.639198 4.981563 6.419087 17 O 5.013016 2.647768 2.647768 5.426197 7.069306 18 H 2.815192 1.108629 3.590505 5.404763 5.897438 19 H 4.493716 3.590505 1.108629 2.733904 4.896075 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.097537 3.054410 0.000000 14 H 5.915041 5.237907 3.623573 0.000000 15 S 5.945829 4.449865 2.432450 2.432450 0.000000 16 O 6.419087 4.981564 3.515659 3.515659 1.445550 17 O 7.069306 5.426197 2.727020 2.727020 1.446261 18 H 4.896075 2.733904 1.749103 4.338519 2.432926 19 H 5.897438 5.404763 4.338519 1.749103 2.432925 16 17 18 19 16 O 0.000000 17 O 2.490468 0.000000 18 H 2.758729 3.307741 0.000000 19 H 2.758728 3.307741 4.350233 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169212 0.6852166 0.6090982 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4934759508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 -0.000124 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) = -0.100002948194 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075361 -0.000007503 0.000361720 2 6 0.000075360 0.000007506 0.000361732 3 6 0.000094534 -0.000024200 -0.000087846 4 6 0.000107952 0.000009920 -0.000576040 5 6 0.000107951 -0.000009924 -0.000576029 6 6 0.000094534 0.000024200 -0.000087849 7 6 0.000074723 -0.000049719 0.000690706 8 6 0.000074723 0.000049723 0.000690710 9 1 0.000007558 -0.000002121 -0.000007884 10 1 0.000000245 -0.000003499 -0.000082064 11 1 0.000000245 0.000003498 -0.000082062 12 1 0.000007558 0.000002121 -0.000007885 13 1 0.000013179 -0.000035817 0.000097577 14 1 0.000013180 0.000035813 0.000097576 15 16 -0.000239432 0.000000006 0.000102738 16 8 -0.001236401 -0.000000006 -0.000248264 17 8 0.000701973 -0.000000001 -0.000804402 18 1 0.000013379 0.000043314 0.000078786 19 1 0.000013378 -0.000043313 0.000078782 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236401 RMS 0.000290653 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014256920 at pt 71 Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.60745 # 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 0.729104 -0.710326 -0.203440 2 6 0 0.729105 0.710324 -0.203443 3 6 0 1.931561 1.409968 -0.149607 4 6 0 3.138565 0.697690 -0.085290 5 6 0 3.138564 -0.697695 -0.085287 6 6 0 1.931559 -1.409971 -0.149601 7 6 0 -0.622343 -1.341193 -0.213734 8 6 0 -0.622341 1.341193 -0.213740 9 1 0 1.937547 2.498313 -0.148140 10 1 0 4.080600 1.242275 -0.031373 11 1 0 4.080598 -1.242282 -0.031368 12 1 0 1.937543 -2.498316 -0.148130 13 1 0 -0.843683 -1.821306 -1.188837 14 1 0 -0.843680 1.821302 -1.188845 15 16 0 -1.735277 0.000002 0.153944 16 8 0 -2.032924 0.000005 1.568562 17 8 0 -2.830363 0.000000 -0.790840 18 1 0 -0.698013 -2.169740 0.519110 19 1 0 -0.698010 2.169743 0.519101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420649 0.000000 3 C 2.438123 1.392229 0.000000 4 C 2.793201 2.412388 1.402974 0.000000 5 C 2.412388 2.793201 2.429658 1.395385 0.000000 6 C 1.392229 2.438123 2.819939 2.429658 1.402974 7 C 1.491479 2.456672 3.754387 4.279950 3.817723 8 C 2.456672 1.491479 2.555632 3.817723 4.279950 9 H 3.429103 2.158771 1.088362 2.165326 3.414800 10 H 3.882626 3.397808 2.158812 1.089454 2.157272 11 H 3.397808 3.882626 3.415665 2.157272 1.089454 12 H 2.158771 3.429103 3.908289 3.414800 2.165326 13 H 2.163087 3.139078 4.384417 4.839572 4.282361 14 H 3.139078 2.163087 2.991851 4.282361 4.839572 15 S 2.589490 2.589490 3.940285 4.929334 4.929334 16 O 3.357583 3.357582 4.545024 5.474148 5.474148 17 O 3.676875 3.676875 5.007505 6.050840 6.050840 18 H 2.165325 3.294467 4.491787 4.827710 4.153497 19 H 3.294467 2.165325 2.817636 4.153497 4.827710 6 7 8 9 10 6 C 0.000000 7 C 2.555632 0.000000 8 C 3.754387 2.682387 0.000000 9 H 3.908289 4.615099 2.810027 0.000000 10 H 3.415665 5.368914 4.707514 2.486753 0.000000 11 H 2.158812 4.707514 5.368914 4.312580 2.484557 12 H 1.088362 2.810027 4.615099 4.996629 4.312580 13 H 2.991851 1.109201 3.316807 5.241888 5.913866 14 H 4.384416 3.316807 1.109201 3.045757 5.091517 15 S 3.940285 1.781183 1.781183 4.452241 5.949959 16 O 4.545024 2.639153 2.639153 4.995323 6.440358 17 O 5.007505 2.647113 2.647113 5.421032 7.062680 18 H 2.817636 1.108727 3.587401 5.402047 5.897459 19 H 4.491787 3.587401 1.108727 2.738491 4.898809 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.091517 3.045757 0.000000 14 H 5.913866 5.241888 3.642608 0.000000 15 S 5.949959 4.452241 2.432111 2.432111 0.000000 16 O 6.440358 4.995323 3.512082 3.512082 1.445592 17 O 7.062680 5.421032 2.724418 2.724418 1.446316 18 H 4.898809 2.738491 1.749203 4.343587 2.432496 19 H 5.897459 5.402047 4.343587 1.749203 2.432496 16 17 18 19 16 O 0.000000 17 O 2.490519 0.000000 18 H 2.755200 3.312198 0.000000 19 H 2.755200 3.312198 4.339483 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178918 0.6844028 0.6083090 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4466242258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 -0.000124 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) = -0.100150646831 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071020 -0.000007917 0.000341714 2 6 0.000071021 0.000007919 0.000341708 3 6 0.000085733 -0.000023689 -0.000084043 4 6 0.000094324 0.000009779 -0.000545443 5 6 0.000094325 -0.000009781 -0.000545449 6 6 0.000085733 0.000023689 -0.000084040 7 6 0.000069866 -0.000046276 0.000657777 8 6 0.000069867 0.000046278 0.000657776 9 1 0.000006842 -0.000002081 -0.000007529 10 1 -0.000001167 -0.000003475 -0.000077594 11 1 -0.000001166 0.000003475 -0.000077596 12 1 0.000006842 0.000002080 -0.000007528 13 1 0.000012585 -0.000033079 0.000094602 14 1 0.000012584 0.000033081 0.000094602 15 16 -0.000220782 -0.000000004 0.000097538 16 8 -0.001165782 0.000000002 -0.000251300 17 8 0.000682676 -0.000000001 -0.000752843 18 1 0.000012741 0.000042840 0.000073823 19 1 0.000012741 -0.000042840 0.000073825 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165782 RMS 0.000275520 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015173914 at pt 71 Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.85175 # 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 0.730137 -0.710263 -0.197194 2 6 0 0.730138 0.710261 -0.197197 3 6 0 1.933028 1.409881 -0.151161 4 6 0 3.140455 0.697706 -0.095259 5 6 0 3.140454 -0.697711 -0.095256 6 6 0 1.933026 -1.409885 -0.151155 7 6 0 -0.620897 -1.341898 -0.201662 8 6 0 -0.620895 1.341898 -0.201668 9 1 0 1.938968 2.498232 -0.149800 10 1 0 4.082849 1.242295 -0.048109 11 1 0 4.082847 -1.242301 -0.048103 12 1 0 1.938965 -2.498235 -0.149789 13 1 0 -0.841788 -1.830821 -1.172569 14 1 0 -0.841785 1.830817 -1.172577 15 16 0 -1.736478 0.000002 0.154527 16 8 0 -2.049077 0.000005 1.565962 17 8 0 -2.821594 0.000000 -0.801768 18 1 0 -0.695417 -2.164223 0.538416 19 1 0 -0.695413 2.164226 0.538407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420525 0.000000 3 C 2.438049 1.392312 0.000000 4 C 2.793278 2.412504 1.402924 0.000000 5 C 2.412504 2.793278 2.429598 1.395418 0.000000 6 C 1.392312 2.438049 2.819766 2.429598 1.402924 7 C 1.491400 2.456964 3.754646 4.280078 3.817598 8 C 2.456964 1.491400 2.555327 3.817598 4.280078 9 H 3.428988 2.158786 1.088368 2.165280 3.414761 10 H 3.882704 3.397935 2.158804 1.089453 2.157303 11 H 3.397935 3.882704 3.415613 2.157303 1.089453 12 H 2.158786 3.428988 3.908121 3.414761 2.165280 13 H 2.162858 3.143151 4.386916 4.838626 4.278176 14 H 3.143151 2.162858 2.986648 4.278176 4.838626 15 S 2.590824 2.590824 3.942903 4.932915 4.932915 16 O 3.367080 3.367080 4.559980 5.493421 5.493421 17 O 3.672162 3.672162 5.001748 6.044168 6.044168 18 H 2.165022 3.291807 4.489817 4.827638 4.155249 19 H 3.291807 2.165022 2.820150 4.155249 4.827638 6 7 8 9 10 6 C 0.000000 7 C 2.555327 0.000000 8 C 3.754646 2.683795 0.000000 9 H 3.908121 4.615430 2.809395 0.000000 10 H 3.415613 5.369064 4.707303 2.486754 0.000000 11 H 2.158804 4.707303 5.369064 4.312557 2.484596 12 H 1.088368 2.809395 4.615430 4.996467 4.312557 13 H 2.986648 1.109279 3.325295 5.245890 5.912740 14 H 4.386916 3.325295 1.109279 3.037121 5.085549 15 S 3.942903 1.781035 1.781035 4.454512 5.953899 16 O 4.559981 2.639108 2.639108 5.008940 6.461348 17 O 5.001748 2.646485 2.646485 5.415642 7.055680 18 H 2.820150 1.108823 3.584154 5.399269 5.897474 19 H 4.489817 3.584154 1.108823 2.743202 4.901607 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.085549 3.037121 0.000000 14 H 5.912740 5.245890 3.661638 0.000000 15 S 5.953899 4.454512 2.431783 2.431783 0.000000 16 O 6.461348 5.008940 3.508422 3.508422 1.445636 17 O 7.055680 5.415642 2.721954 2.721954 1.446367 18 H 4.901607 2.743202 1.749301 4.348479 2.432087 19 H 5.897474 5.399269 4.348479 1.749301 2.432087 16 17 18 19 16 O 0.000000 17 O 2.490567 0.000000 18 H 2.751750 3.316713 0.000000 19 H 2.751750 3.316713 4.328449 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188072 0.6836265 0.6075560 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4018869254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 -0.000124 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) = -0.100290589059 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.40D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066812 -0.000008297 0.000322233 2 6 0.000066812 0.000008299 0.000322238 3 6 0.000077436 -0.000023199 -0.000080199 4 6 0.000081601 0.000009656 -0.000515512 5 6 0.000081600 -0.000009658 -0.000515505 6 6 0.000077437 0.000023199 -0.000080202 7 6 0.000065136 -0.000042958 0.000625139 8 6 0.000065136 0.000042961 0.000625140 9 1 0.000006166 -0.000002041 -0.000007169 10 1 -0.000002473 -0.000003452 -0.000073230 11 1 -0.000002474 0.000003452 -0.000073229 12 1 0.000006166 0.000002041 -0.000007170 13 1 0.000012017 -0.000030366 0.000091599 14 1 0.000012017 0.000030364 0.000091598 15 16 -0.000203232 0.000000004 0.000092412 16 8 -0.001096750 -0.000000003 -0.000253251 17 8 0.000662380 -0.000000003 -0.000702700 18 1 0.000012106 0.000042308 0.000068904 19 1 0.000012106 -0.000042307 0.000068903 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096750 RMS 0.000260703 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016172984 at pt 71 Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.09605 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731150 -0.710203 -0.190970 2 6 0 0.731152 0.710201 -0.190973 3 6 0 1.934422 1.409798 -0.152726 4 6 0 3.142210 0.697722 -0.105214 5 6 0 3.142209 -0.697727 -0.105211 6 6 0 1.934420 -1.409802 -0.152720 7 6 0 -0.619460 -1.342576 -0.189543 8 6 0 -0.619458 1.342577 -0.189549 9 1 0 1.940317 2.498155 -0.151469 10 1 0 4.084915 1.242313 -0.064806 11 1 0 4.084913 -1.242320 -0.064801 12 1 0 1.940313 -2.498158 -0.151458 13 1 0 -0.839928 -1.840329 -1.156137 14 1 0 -0.839925 1.840325 -1.156145 15 16 0 -1.737620 0.000002 0.155109 16 8 0 -2.065152 0.000005 1.563199 17 8 0 -2.812631 0.000000 -0.812601 18 1 0 -0.692820 -2.158564 0.557769 19 1 0 -0.692816 2.158568 0.557760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420405 0.000000 3 C 2.437977 1.392393 0.000000 4 C 2.793352 2.412616 1.402876 0.000000 5 C 2.412616 2.793352 2.429541 1.395449 0.000000 6 C 1.392393 2.437977 2.819600 2.429541 1.402876 7 C 1.491324 2.457244 3.754895 4.280198 3.817473 8 C 2.457244 1.491324 2.555030 3.817473 4.280198 9 H 3.428878 2.158800 1.088373 2.165235 3.414725 10 H 3.882779 3.398057 2.158796 1.089451 2.157333 11 H 3.398057 3.882779 3.415563 2.157333 1.089451 12 H 2.158800 3.428878 3.907961 3.414725 2.165235 13 H 2.162641 3.147227 4.389439 4.837723 4.274038 14 H 3.147227 2.162641 2.981477 4.274038 4.837723 15 S 2.592101 2.592101 3.945400 4.936327 4.936327 16 O 3.376509 3.376509 4.574769 5.512443 5.512443 17 O 3.667315 3.667315 4.995746 6.037163 6.037163 18 H 2.164728 3.289091 4.487807 4.827564 4.157046 19 H 3.289092 2.164728 2.822734 4.157046 4.827564 6 7 8 9 10 6 C 0.000000 7 C 2.555030 0.000000 8 C 3.754895 2.685153 0.000000 9 H 3.907961 4.615747 2.808782 0.000000 10 H 3.415563 5.369204 4.707094 2.486755 0.000000 11 H 2.158796 4.707094 5.369204 4.312534 2.484633 12 H 1.088373 2.808782 4.615747 4.996313 4.312534 13 H 2.981477 1.109354 3.333734 5.249910 5.911663 14 H 4.389439 3.333734 1.109354 3.028508 5.079634 15 S 3.945400 1.780894 1.780894 4.456678 5.957651 16 O 4.574769 2.639063 2.639063 5.022411 6.482056 17 O 4.995746 2.645886 2.645886 5.410026 7.048310 18 H 2.822734 1.108915 3.580761 5.396430 5.897483 19 H 4.487807 3.580761 1.108915 2.748038 4.904470 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.079634 3.028508 0.000000 14 H 5.911663 5.249910 3.680654 0.000000 15 S 5.957651 4.456678 2.431467 2.431467 0.000000 16 O 6.482056 5.022412 3.504681 3.504681 1.445681 17 O 7.048310 5.410026 2.719629 2.719629 1.446413 18 H 4.904470 2.748038 1.749396 4.353189 2.431697 19 H 5.897483 5.396430 4.353189 1.749396 2.431697 16 17 18 19 16 O 0.000000 17 O 2.490613 0.000000 18 H 2.748382 3.321282 0.000000 19 H 2.748382 3.321282 4.317132 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196690 0.6828874 0.6068392 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3592627702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 -0.000124 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) = -0.100422922324 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-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 0.000062747 -0.000008668 0.000303283 2 6 0.000062747 0.000008669 0.000303278 3 6 0.000069615 -0.000022732 -0.000076333 4 6 0.000069763 0.000009532 -0.000486195 5 6 0.000069763 -0.000009534 -0.000486201 6 6 0.000069614 0.000022731 -0.000076330 7 6 0.000060524 -0.000039766 0.000592795 8 6 0.000060524 0.000039768 0.000592794 9 1 0.000005531 -0.000002004 -0.000006810 10 1 -0.000003681 -0.000003430 -0.000068963 11 1 -0.000003681 0.000003430 -0.000068964 12 1 0.000005531 0.000002004 -0.000006809 13 1 0.000011479 -0.000027671 0.000088565 14 1 0.000011478 0.000027674 0.000088566 15 16 -0.000186745 -0.000000004 0.000087362 16 8 -0.001029284 0.000000003 -0.000254146 17 8 0.000641126 -0.000000001 -0.000653941 18 1 0.000011474 0.000041718 0.000064023 19 1 0.000011475 -0.000041718 0.000064026 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029284 RMS 0.000246189 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017267253 at pt 71 Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.34036 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732145 -0.710146 -0.184766 2 6 0 0.732147 0.710144 -0.184769 3 6 0 1.935743 1.409719 -0.154303 4 6 0 3.143832 0.697737 -0.115154 5 6 0 3.143831 -0.697743 -0.115151 6 6 0 1.935740 -1.409722 -0.154297 7 6 0 -0.618033 -1.343229 -0.177379 8 6 0 -0.618031 1.343229 -0.177385 9 1 0 1.941592 2.498081 -0.153147 10 1 0 4.086798 1.242331 -0.081465 11 1 0 4.086796 -1.242337 -0.081460 12 1 0 1.941588 -2.498084 -0.153136 13 1 0 -0.838103 -1.849823 -1.139541 14 1 0 -0.838100 1.849820 -1.139549 15 16 0 -1.738703 0.000002 0.155689 16 8 0 -2.081147 0.000005 1.560274 17 8 0 -2.803475 0.000000 -0.823339 18 1 0 -0.690224 -2.152764 0.577163 19 1 0 -0.690220 2.152767 0.577153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420289 0.000000 3 C 2.437909 1.392471 0.000000 4 C 2.793423 2.412722 1.402829 0.000000 5 C 2.412722 2.793423 2.429486 1.395480 0.000000 6 C 1.392471 2.437909 2.819441 2.429486 1.402829 7 C 1.491251 2.457515 3.755133 4.280309 3.817348 8 C 2.457515 1.491251 2.554743 3.817348 4.280309 9 H 3.428772 2.158814 1.088378 2.165193 3.414690 10 H 3.882851 3.398173 2.158787 1.089450 2.157361 11 H 3.398173 3.882851 3.415514 2.157361 1.089450 12 H 2.158814 3.428772 3.907807 3.414690 2.165193 13 H 2.162438 3.151302 4.391984 4.836863 4.269949 14 H 3.151302 2.162438 2.976340 4.269949 4.836863 15 S 2.593320 2.593320 3.947778 4.939569 4.939569 16 O 3.385866 3.385866 4.589386 5.531211 5.531211 17 O 3.662334 3.662334 4.989499 6.029828 6.029828 18 H 2.164444 3.286323 4.485758 4.827488 4.158889 19 H 3.286323 2.164444 2.825390 4.158889 4.827488 6 7 8 9 10 6 C 0.000000 7 C 2.554743 0.000000 8 C 3.755133 2.686458 0.000000 9 H 3.907807 4.616051 2.808191 0.000000 10 H 3.415514 5.369334 4.706888 2.486756 0.000000 11 H 2.158787 4.706888 5.369334 4.312513 2.484668 12 H 1.088378 2.808191 4.616051 4.996165 4.312513 13 H 2.976340 1.109425 3.342119 5.253946 5.910634 14 H 4.391984 3.342119 1.109425 3.019920 5.073776 15 S 3.947778 1.780760 1.780760 4.458739 5.961215 16 O 4.589386 2.639018 2.639018 5.035734 6.502478 17 O 4.989499 2.645314 2.645314 5.404186 7.040570 18 H 2.825390 1.109005 3.577223 5.393529 5.897490 19 H 4.485758 3.577223 1.109005 2.753001 4.907400 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 5.073776 3.019920 0.000000 14 H 5.910634 5.253946 3.699643 0.000000 15 S 5.961215 4.458739 2.431163 2.431163 0.000000 16 O 6.502478 5.035734 3.500861 3.500861 1.445727 17 O 7.040570 5.404186 2.717447 2.717447 1.446456 18 H 4.907400 2.753001 1.749489 4.357711 2.431327 19 H 5.897490 5.393529 4.357711 1.749489 2.431327 16 17 18 19 16 O 0.000000 17 O 2.490656 0.000000 18 H 2.745103 3.325903 0.000000 19 H 2.745103 3.325903 4.305531 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204786 0.6821856 0.6061583 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3187508786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 -0.000124 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) = -0.100547788757 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-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 0.000058836 -0.000009049 0.000284819 2 6 0.000058836 0.000009051 0.000284827 3 6 0.000062236 -0.000022287 -0.000072439 4 6 0.000058794 0.000009388 -0.000457495 5 6 0.000058793 -0.000009390 -0.000457486 6 6 0.000062236 0.000022287 -0.000072443 7 6 0.000056027 -0.000036693 0.000560741 8 6 0.000056026 0.000036696 0.000560742 9 1 0.000004936 -0.000001969 -0.000006449 10 1 -0.000004794 -0.000003409 -0.000064797 11 1 -0.000004794 0.000003408 -0.000064795 12 1 0.000004936 0.000001969 -0.000006451 13 1 0.000010966 -0.000025009 0.000085505 14 1 0.000010967 0.000025006 0.000085503 15 16 -0.000171288 0.000000005 0.000082386 16 8 -0.000963358 -0.000000004 -0.000254011 17 8 0.000618948 -0.000000002 -0.000606535 18 1 0.000010849 0.000041070 0.000059190 19 1 0.000010848 -0.000041068 0.000059187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963358 RMS 0.000231968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018478235 at pt 95 Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.58466 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733121 -0.710090 -0.178582 2 6 0 0.733122 0.710089 -0.178585 3 6 0 1.936989 1.409643 -0.155889 4 6 0 3.145321 0.697752 -0.125079 5 6 0 3.145320 -0.697758 -0.125076 6 6 0 1.936986 -1.409646 -0.155884 7 6 0 -0.616615 -1.343854 -0.165172 8 6 0 -0.616613 1.343854 -0.165178 9 1 0 1.942794 2.498010 -0.154834 10 1 0 4.088500 1.242347 -0.098088 11 1 0 4.088498 -1.242354 -0.098082 12 1 0 1.942790 -2.498014 -0.154823 13 1 0 -0.836311 -1.859300 -1.122786 14 1 0 -0.836308 1.859297 -1.122794 15 16 0 -1.739727 0.000002 0.156266 16 8 0 -2.097059 0.000005 1.557185 17 8 0 -2.794128 0.000000 -0.833978 18 1 0 -0.687630 -2.146822 0.596590 19 1 0 -0.687627 2.146826 0.596581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420179 0.000000 3 C 2.437844 1.392547 0.000000 4 C 2.793491 2.412824 1.402784 0.000000 5 C 2.412824 2.793491 2.429434 1.395510 0.000000 6 C 1.392547 2.437844 2.819289 2.429434 1.402784 7 C 1.491182 2.457774 3.755359 4.280412 3.817224 8 C 2.457774 1.491182 2.554466 3.817224 4.280412 9 H 3.428670 2.158827 1.088383 2.165152 3.414657 10 H 3.882919 3.398285 2.158779 1.089449 2.157388 11 H 3.398285 3.882919 3.415468 2.157388 1.089449 12 H 2.158827 3.428670 3.907661 3.414657 2.165152 13 H 2.162249 3.155375 4.394550 4.836045 4.265910 14 H 3.155375 2.162249 2.971240 4.265910 4.836044 15 S 2.594481 2.594481 3.950034 4.942642 4.942642 16 O 3.395150 3.395150 4.603829 5.549722 5.549722 17 O 3.657220 3.657220 4.983007 6.022163 6.022163 18 H 2.164168 3.283500 4.483669 4.827414 4.160780 19 H 3.283500 2.164168 2.828119 4.160780 4.827414 6 7 8 9 10 6 C 0.000000 7 C 2.554466 0.000000 8 C 3.755359 2.687709 0.000000 9 H 3.907661 4.616341 2.807623 0.000000 10 H 3.415468 5.369455 4.706686 2.486757 0.000000 11 H 2.158779 4.706686 5.369455 4.312492 2.484702 12 H 1.088383 2.807623 4.616341 4.996024 4.312492 13 H 2.971240 1.109493 3.350445 5.257995 5.909652 14 H 4.394550 3.350445 1.109493 3.011363 5.067976 15 S 3.950034 1.780633 1.780633 4.460694 5.964591 16 O 4.603829 2.638975 2.638975 5.048906 6.522613 17 O 4.983007 2.644770 2.644770 5.398122 7.032462 18 H 2.828119 1.109091 3.573536 5.390569 5.897496 19 H 4.483669 3.573536 1.109091 2.758091 4.910400 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.067976 3.011363 0.000000 14 H 5.909652 5.257994 3.718597 0.000000 15 S 5.964591 4.460694 2.430872 2.430872 0.000000 16 O 6.522613 5.048906 3.496962 3.496963 1.445774 17 O 7.032462 5.398122 2.715411 2.715411 1.446494 18 H 4.910400 2.758091 1.749580 4.362038 2.430976 19 H 5.897496 5.390569 4.362038 1.749580 2.430976 16 17 18 19 16 O 0.000000 17 O 2.490696 0.000000 18 H 2.741915 3.330571 0.000000 19 H 2.741915 3.330571 4.293648 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212374 0.6815208 0.6055134 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2803505731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 -0.000124 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) = -0.100665324990 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-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 0.000055045 -0.000009365 0.000266846 2 6 0.000055044 0.000009366 0.000266832 3 6 0.000055368 -0.000021866 -0.000068533 4 6 0.000048626 0.000009298 -0.000429366 5 6 0.000048627 -0.000009299 -0.000429377 6 6 0.000055367 0.000021866 -0.000068525 7 6 0.000051653 -0.000033768 0.000528975 8 6 0.000051653 0.000033768 0.000528972 9 1 0.000004380 -0.000001935 -0.000006091 10 1 -0.000005814 -0.000003388 -0.000060718 11 1 -0.000005814 0.000003388 -0.000060720 12 1 0.000004380 0.000001935 -0.000006089 13 1 0.000010479 -0.000022365 0.000082409 14 1 0.000010477 0.000022372 0.000082412 15 16 -0.000156831 -0.000000005 0.000077496 16 8 -0.000898945 0.000000005 -0.000252836 17 8 0.000595855 -0.000000002 -0.000560485 18 1 0.000010225 0.000040359 0.000054397 19 1 0.000010226 -0.000040362 0.000054403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898945 RMS 0.000218028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019804960 at pt 95 Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.82896 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734076 -0.710038 -0.172417 2 6 0 0.734078 0.710036 -0.172420 3 6 0 1.938160 1.409571 -0.157485 4 6 0 3.146676 0.697767 -0.134990 5 6 0 3.146675 -0.697772 -0.134987 6 6 0 1.938158 -1.409574 -0.157479 7 6 0 -0.615207 -1.344451 -0.152925 8 6 0 -0.615205 1.344451 -0.152931 9 1 0 1.943922 2.497943 -0.156528 10 1 0 4.090020 1.242363 -0.114674 11 1 0 4.090018 -1.242370 -0.114668 12 1 0 1.943918 -2.497947 -0.156517 13 1 0 -0.834552 -1.868753 -1.105873 14 1 0 -0.834549 1.868750 -1.105881 15 16 0 -1.740693 0.000002 0.156841 16 8 0 -2.112885 0.000005 1.553934 17 8 0 -2.784592 0.000000 -0.844517 18 1 0 -0.685041 -2.140739 0.616045 19 1 0 -0.685037 2.140743 0.616036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420074 0.000000 3 C 2.437782 1.392619 0.000000 4 C 2.793555 2.412920 1.402741 0.000000 5 C 2.412920 2.793555 2.429384 1.395539 0.000000 6 C 1.392619 2.437782 2.819145 2.429384 1.402741 7 C 1.491116 2.458021 3.755575 4.280507 3.817103 8 C 2.458021 1.491116 2.554200 3.817103 4.280507 9 H 3.428574 2.158839 1.088388 2.165113 3.414626 10 H 3.882984 3.398391 2.158771 1.089448 2.157415 11 H 3.398391 3.882984 3.415423 2.157415 1.089448 12 H 2.158839 3.428574 3.907522 3.414626 2.165113 13 H 2.162072 3.159444 4.397133 4.835268 4.261922 14 H 3.159444 2.162072 2.966178 4.261923 4.835268 15 S 2.595582 2.595583 3.952169 4.945545 4.945545 16 O 3.404356 3.404356 4.618094 5.567973 5.567973 17 O 3.651972 3.651972 4.976272 6.014170 6.014170 18 H 2.163902 3.280624 4.481543 4.827341 4.162721 19 H 3.280624 2.163902 2.830921 4.162721 4.827341 6 7 8 9 10 6 C 0.000000 7 C 2.554200 0.000000 8 C 3.755575 2.688902 0.000000 9 H 3.907522 4.616616 2.807078 0.000000 10 H 3.415423 5.369566 4.706488 2.486759 0.000000 11 H 2.158771 4.706488 5.369566 4.312473 2.484733 12 H 1.088388 2.807078 4.616616 4.995889 4.312473 13 H 2.966178 1.109556 3.358705 5.262054 5.908717 14 H 4.397133 3.358705 1.109556 3.002841 5.062236 15 S 3.952169 1.780513 1.780513 4.462543 5.967780 16 O 4.618094 2.638933 2.638933 5.061922 6.542457 17 O 4.976272 2.644254 2.644254 5.391835 7.023989 18 H 2.830921 1.109174 3.569699 5.387549 5.897503 19 H 4.481543 3.569699 1.109174 2.763308 4.913471 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.062236 3.002841 0.000000 14 H 5.908717 5.262054 3.737503 0.000000 15 S 5.967780 4.462543 2.430593 2.430593 0.000000 16 O 6.542457 5.061922 3.492988 3.492988 1.445821 17 O 7.023989 5.391835 2.713522 2.713522 1.446527 18 H 4.913471 2.763308 1.749667 4.366164 2.430646 19 H 5.897503 5.387549 4.366164 1.749667 2.430646 16 17 18 19 16 O 0.000000 17 O 2.490734 0.000000 18 H 2.738825 3.335284 0.000000 19 H 2.738824 3.335284 4.281482 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219466 0.6808930 0.6049043 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2440599344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000153 0.000000 0.000408 Rot= 1.000000 0.000000 -0.000124 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) = -0.100775661868 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-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 0.000051402 -0.000009678 0.000249296 2 6 0.000051402 0.000009680 0.000249315 3 6 0.000048934 -0.000021463 -0.000064601 4 6 0.000039270 0.000009193 -0.000401814 5 6 0.000039269 -0.000009195 -0.000401804 6 6 0.000048935 0.000021463 -0.000064612 7 6 0.000047392 -0.000030975 0.000497487 8 6 0.000047391 0.000030979 0.000497490 9 1 0.000003860 -0.000001903 -0.000005730 10 1 -0.000006745 -0.000003370 -0.000056733 11 1 -0.000006745 0.000003369 -0.000056731 12 1 0.000003860 0.000001903 -0.000005735 13 1 0.000010013 -0.000019766 0.000079289 14 1 0.000010016 0.000019758 0.000079285 15 16 -0.000143336 0.000000008 0.000072680 16 8 -0.000836016 -0.000000006 -0.000250662 17 8 0.000571882 -0.000000001 -0.000515738 18 1 0.000009609 0.000039596 0.000049664 19 1 0.000009606 -0.000039592 0.000049656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836016 RMS 0.000204359 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021277838 at pt 95 Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.07326 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735012 -0.709988 -0.166270 2 6 0 0.735013 0.709986 -0.166272 3 6 0 1.939256 1.409502 -0.159089 4 6 0 3.147899 0.697781 -0.144887 5 6 0 3.147897 -0.697786 -0.144884 6 6 0 1.939254 -1.409506 -0.159084 7 6 0 -0.613810 -1.345019 -0.140638 8 6 0 -0.613808 1.345019 -0.140644 9 1 0 1.944976 2.497879 -0.158228 10 1 0 4.091361 1.242378 -0.131224 11 1 0 4.091359 -1.242385 -0.131219 12 1 0 1.944972 -2.497883 -0.158218 13 1 0 -0.832824 -1.878178 -1.088806 14 1 0 -0.832821 1.878175 -1.088814 15 16 0 -1.741599 0.000002 0.157412 16 8 0 -2.128622 0.000005 1.550520 17 8 0 -2.774867 0.000000 -0.854953 18 1 0 -0.682456 -2.134515 0.635522 19 1 0 -0.682453 2.134519 0.635513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419974 0.000000 3 C 2.437724 1.392687 0.000000 4 C 2.793616 2.413011 1.402699 0.000000 5 C 2.413011 2.793616 2.429337 1.395566 0.000000 6 C 1.392687 2.437724 2.819009 2.429337 1.402699 7 C 1.491053 2.458256 3.755779 4.280595 3.816984 8 C 2.458256 1.491053 2.553945 3.816984 4.280595 9 H 3.428482 2.158851 1.088392 2.165077 3.414597 10 H 3.883045 3.398491 2.158764 1.089447 2.157440 11 H 3.398491 3.883045 3.415381 2.157440 1.089447 12 H 2.158851 3.428482 3.907390 3.414597 2.165077 13 H 2.161909 3.163507 4.399733 4.834532 4.257988 14 H 3.163506 2.161909 2.961158 4.257988 4.834532 15 S 2.596624 2.596624 3.954183 4.948279 4.948279 16 O 3.413481 3.413481 4.632179 5.585961 5.585962 17 O 3.646590 3.646590 4.969294 6.005851 6.005851 18 H 2.163646 3.277695 4.479380 4.827272 4.164713 19 H 3.277695 2.163646 2.833797 4.164713 4.827272 6 7 8 9 10 6 C 0.000000 7 C 2.553945 0.000000 8 C 3.755779 2.690038 0.000000 9 H 3.907390 4.616878 2.806559 0.000000 10 H 3.415381 5.369668 4.706297 2.486761 0.000000 11 H 2.158764 4.706297 5.369668 4.312455 2.484763 12 H 1.088392 2.806559 4.616878 4.995762 4.312455 13 H 2.961158 1.109616 3.366895 5.266121 5.907828 14 H 4.399732 3.366894 1.109616 2.994358 5.056558 15 S 3.954183 1.780400 1.780400 4.464287 5.970781 16 O 4.632179 2.638894 2.638894 5.074781 6.562007 17 O 4.969294 2.643764 2.643764 5.385327 7.015153 18 H 2.833797 1.109253 3.565713 5.384470 5.897511 19 H 4.479381 3.565713 1.109253 2.768653 4.916615 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 5.056559 2.994358 0.000000 14 H 5.907828 5.266121 3.756353 0.000000 15 S 5.970781 4.464287 2.430327 2.430327 0.000000 16 O 6.562008 5.074781 3.488940 3.488940 1.445868 17 O 7.015153 5.385326 2.711784 2.711784 1.446557 18 H 4.916615 2.768653 1.749750 4.370083 2.430336 19 H 5.897511 5.384471 4.370083 1.749750 2.430336 16 17 18 19 16 O 0.000000 17 O 2.490769 0.000000 18 H 2.735835 3.340038 0.000000 19 H 2.735835 3.340038 4.269035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226077 0.6803022 0.6043309 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2098777604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 -0.000124 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) = -0.100878924266 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-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 0.000047912 -0.000009996 0.000232198 2 6 0.000047913 0.000009996 0.000232185 3 6 0.000042923 -0.000021088 -0.000060672 4 6 0.000030701 0.000009079 -0.000374786 5 6 0.000030702 -0.000009080 -0.000374790 6 6 0.000042921 0.000021087 -0.000060658 7 6 0.000043240 -0.000028319 0.000466275 8 6 0.000043240 0.000028318 0.000466276 9 1 0.000003378 -0.000001873 -0.000005378 10 1 -0.000007591 -0.000003350 -0.000052829 11 1 -0.000007591 0.000003350 -0.000052829 12 1 0.000003378 0.000001873 -0.000005371 13 1 0.000009573 -0.000017184 0.000076133 14 1 0.000009569 0.000017194 0.000076136 15 16 -0.000130788 -0.000000008 0.000067943 16 8 -0.000774532 0.000000005 -0.000247501 17 8 0.000547062 0.000000000 -0.000472269 18 1 0.000008995 0.000038766 0.000044964 19 1 0.000008997 -0.000038770 0.000044974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774532 RMS 0.000190948 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022924093 at pt 95 Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.31756 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735926 -0.709941 -0.160138 2 6 0 0.735927 0.709939 -0.160142 3 6 0 1.940277 1.409438 -0.160701 4 6 0 3.148988 0.697794 -0.154769 5 6 0 3.148987 -0.697799 -0.154766 6 6 0 1.940275 -1.409442 -0.160695 7 6 0 -0.612423 -1.345556 -0.128316 8 6 0 -0.612421 1.345556 -0.128321 9 1 0 1.945956 2.497819 -0.159935 10 1 0 4.092522 1.242392 -0.147741 11 1 0 4.092520 -1.242399 -0.147735 12 1 0 1.945952 -2.497823 -0.159924 13 1 0 -0.831127 -1.887569 -1.071587 14 1 0 -0.831125 1.887566 -1.071595 15 16 0 -1.742447 0.000002 0.157981 16 8 0 -2.144268 0.000005 1.546942 17 8 0 -2.764955 0.000000 -0.865286 18 1 0 -0.679880 -2.128152 0.655013 19 1 0 -0.679876 2.128156 0.655005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419879 0.000000 3 C 2.437669 1.392752 0.000000 4 C 2.793674 2.413098 1.402660 0.000000 5 C 2.413098 2.793674 2.429293 1.395593 0.000000 6 C 1.392752 2.437669 2.818880 2.429293 1.402660 7 C 1.490994 2.458479 3.755971 4.280676 3.816870 8 C 2.458479 1.490994 2.553703 3.816870 4.280676 9 H 3.428396 2.158863 1.088397 2.165042 3.414570 10 H 3.883103 3.398586 2.158756 1.089446 2.157463 11 H 3.398586 3.883103 3.415341 2.157463 1.089446 12 H 2.158863 3.428396 3.907265 3.414570 2.165042 13 H 2.161759 3.167560 4.402346 4.833837 4.254107 14 H 3.167561 2.161760 2.956181 4.254107 4.833837 15 S 2.597605 2.597605 3.956075 4.950845 4.950845 16 O 3.422523 3.422523 4.646080 5.603686 5.603686 17 O 3.641074 3.641074 4.962073 5.997206 5.997206 18 H 2.163401 3.274713 4.477182 4.827209 4.166758 19 H 3.274713 2.163401 2.836747 4.166758 4.827209 6 7 8 9 10 6 C 0.000000 7 C 2.553703 0.000000 8 C 3.755971 2.691112 0.000000 9 H 3.907265 4.617124 2.806065 0.000000 10 H 3.415341 5.369763 4.706113 2.486763 0.000000 11 H 2.158756 4.706113 5.369763 4.312437 2.484791 12 H 1.088397 2.806065 4.617124 4.995643 4.312437 13 H 2.956181 1.109672 3.375008 5.270193 5.906984 14 H 4.402347 3.375009 1.109672 2.985919 5.050945 15 S 3.956075 1.780294 1.780294 4.465924 5.973596 16 O 4.646080 2.638858 2.638858 5.087479 6.581263 17 O 4.962073 2.643301 2.643302 5.378597 7.005954 18 H 2.836747 1.109329 3.561575 5.381335 5.897524 19 H 4.477181 3.561574 1.109329 2.774126 4.919833 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 5.050945 2.985919 0.000000 14 H 5.906985 5.270193 3.775135 0.000000 15 S 5.973596 4.465924 2.430075 2.430075 0.000000 16 O 6.581263 5.087479 3.484820 3.484820 1.445916 17 O 7.005954 5.378597 2.710197 2.710197 1.446582 18 H 4.919833 2.774126 1.749830 4.373790 2.430047 19 H 5.897524 5.381335 4.373790 1.749830 2.430047 16 17 18 19 16 O 0.000000 17 O 2.490802 0.000000 18 H 2.732951 3.344829 0.000000 19 H 2.732951 3.344829 4.256308 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232218 0.6797481 0.6037932 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1778038307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 -0.000124 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) = -0.100975230871 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 29 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-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 0.000044529 -0.000010232 0.000215483 2 6 0.000044529 0.000010235 0.000215480 3 6 0.000037419 -0.000020734 -0.000056719 4 6 0.000022846 0.000009034 -0.000348272 5 6 0.000022845 -0.000009037 -0.000348275 6 6 0.000037421 0.000020735 -0.000056734 7 6 0.000039198 -0.000025811 0.000435329 8 6 0.000039198 0.000025817 0.000435328 9 1 0.000002931 -0.000001845 -0.000005015 10 1 -0.000008354 -0.000003334 -0.000049006 11 1 -0.000008354 0.000003333 -0.000049008 12 1 0.000002931 0.000001845 -0.000005023 13 1 0.000009146 -0.000014657 0.000072951 14 1 0.000009149 0.000014646 0.000072949 15 16 -0.000119114 0.000000008 0.000063320 16 8 -0.000714465 -0.000000002 -0.000243365 17 8 0.000521363 -0.000000005 -0.000430084 18 1 0.000008391 0.000037884 0.000040335 19 1 0.000008390 -0.000037881 0.000040325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714465 RMS 0.000177783 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024774067 at pt 95 Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.56187 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736819 -0.709896 -0.154023 2 6 0 0.736821 0.709894 -0.154026 3 6 0 1.941223 1.409378 -0.162319 4 6 0 3.149945 0.697806 -0.164636 5 6 0 3.149944 -0.697812 -0.164634 6 6 0 1.941221 -1.409381 -0.162313 7 6 0 -0.611046 -1.346062 -0.115958 8 6 0 -0.611044 1.346063 -0.115964 9 1 0 1.946862 2.497763 -0.161646 10 1 0 4.093503 1.242405 -0.164223 11 1 0 4.093502 -1.242412 -0.164219 12 1 0 1.946858 -2.497767 -0.161636 13 1 0 -0.829461 -1.896921 -1.054220 14 1 0 -0.829458 1.896917 -1.054228 15 16 0 -1.743236 0.000002 0.158547 16 8 0 -2.159820 0.000005 1.543201 17 8 0 -2.754859 0.000000 -0.875513 18 1 0 -0.677311 -2.121649 0.674514 19 1 0 -0.677308 2.121653 0.674504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419790 0.000000 3 C 2.437617 1.392814 0.000000 4 C 2.793728 2.413179 1.402623 0.000000 5 C 2.413179 2.793728 2.429251 1.395618 0.000000 6 C 1.392814 2.437617 2.818759 2.429251 1.402623 7 C 1.490939 2.458689 3.756152 4.280751 3.816759 8 C 2.458689 1.490939 2.553473 3.816759 4.280751 9 H 3.428314 2.158873 1.088400 2.165009 3.414545 10 H 3.883157 3.398675 2.158749 1.089445 2.157485 11 H 3.398675 3.883157 3.415303 2.157485 1.089445 12 H 2.158873 3.428314 3.907149 3.414545 2.165009 13 H 2.161623 3.171604 4.404973 4.833181 4.250281 14 H 3.171604 2.161623 2.951249 4.250281 4.833181 15 S 2.598524 2.598524 3.957844 4.953241 4.953241 16 O 3.431480 3.431480 4.659794 5.621143 5.621143 17 O 3.635425 3.635425 4.954611 5.988238 5.988238 18 H 2.163166 3.271679 4.474948 4.827152 4.168857 19 H 3.271679 2.163166 2.839773 4.168857 4.827152 6 7 8 9 10 6 C 0.000000 7 C 2.553473 0.000000 8 C 3.756152 2.692125 0.000000 9 H 3.907149 4.617356 2.805599 0.000000 10 H 3.415303 5.369849 4.705937 2.486765 0.000000 11 H 2.158749 4.705937 5.369849 4.312421 2.484816 12 H 1.088400 2.805599 4.617356 4.995530 4.312421 13 H 2.951248 1.109723 3.383042 5.274268 5.906186 14 H 4.404972 3.383042 1.109723 2.977527 5.045398 15 S 3.957844 1.780195 1.780195 4.467455 5.976225 16 O 4.659794 2.638827 2.638827 5.100014 6.600221 17 O 4.954611 2.642865 2.642865 5.371648 6.996397 18 H 2.839773 1.109402 3.557284 5.378143 5.897543 19 H 4.474948 3.557284 1.109402 2.779725 4.923127 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 5.045398 2.977527 0.000000 14 H 5.906186 5.274268 3.793838 0.000000 15 S 5.976225 4.467455 2.429836 2.429836 0.000000 16 O 6.600221 5.100014 3.480629 3.480629 1.445963 17 O 6.996396 5.371648 2.708764 2.708764 1.446604 18 H 4.923127 2.779726 1.749907 4.377279 2.429778 19 H 5.897543 5.378143 4.377280 1.749907 2.429778 16 17 18 19 16 O 0.000000 17 O 2.490833 0.000000 18 H 2.730177 3.349654 0.000000 19 H 2.730177 3.349654 4.243302 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237900 0.6792307 0.6032910 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1478345511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 -0.000124 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) = -0.101064693962 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-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 0.000041310 -0.000010490 0.000199145 2 6 0.000041310 0.000010488 0.000199154 3 6 0.000032302 -0.000020404 -0.000052789 4 6 0.000015743 0.000008962 -0.000322249 5 6 0.000015744 -0.000008962 -0.000322239 6 6 0.000032300 0.000020403 -0.000052779 7 6 0.000035247 -0.000023443 0.000404634 8 6 0.000035248 0.000023440 0.000404635 9 1 0.000002518 -0.000001818 -0.000004669 10 1 -0.000009038 -0.000003316 -0.000045264 11 1 -0.000009039 0.000003318 -0.000045259 12 1 0.000002518 0.000001819 -0.000004661 13 1 0.000008746 -0.000012148 0.000069734 14 1 0.000008744 0.000012158 0.000069735 15 16 -0.000108363 -0.000000005 0.000058802 16 8 -0.000655756 -0.000000002 -0.000238332 17 8 0.000494879 0.000000004 -0.000389081 18 1 0.000007793 0.000036938 0.000035738 19 1 0.000007793 -0.000036940 0.000035747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655756 RMS 0.000164853 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026881575 at pt 95 Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.80617 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737691 -0.709854 -0.147922 2 6 0 0.737693 0.709853 -0.147925 3 6 0 1.942092 1.409321 -0.163943 4 6 0 3.150770 0.697818 -0.174490 5 6 0 3.150769 -0.697823 -0.174487 6 6 0 1.942090 -1.409325 -0.163936 7 6 0 -0.609681 -1.346536 -0.103569 8 6 0 -0.609679 1.346537 -0.103574 9 1 0 1.947693 2.497711 -0.163362 10 1 0 4.094307 1.242417 -0.180674 11 1 0 4.094305 -1.242424 -0.180669 12 1 0 1.947690 -2.497714 -0.163351 13 1 0 -0.827823 -1.906228 -1.036708 14 1 0 -0.827820 1.906226 -1.036716 15 16 0 -1.743966 0.000002 0.159109 16 8 0 -2.175275 0.000005 1.539297 17 8 0 -2.744578 0.000000 -0.885633 18 1 0 -0.674752 -2.115009 0.694016 19 1 0 -0.674749 2.115012 0.694007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419707 0.000000 3 C 2.437569 1.392872 0.000000 4 C 2.793778 2.413254 1.402587 0.000000 5 C 2.413254 2.793778 2.429212 1.395641 0.000000 6 C 1.392872 2.437569 2.818646 2.429212 1.402587 7 C 1.490887 2.458886 3.756320 4.280819 3.816654 8 C 2.458886 1.490887 2.553257 3.816654 4.280819 9 H 3.428238 2.158883 1.088404 2.164979 3.414521 10 H 3.883208 3.398758 2.158742 1.089444 2.157506 11 H 3.398758 3.883208 3.415267 2.157506 1.089444 12 H 2.158883 3.428238 3.907039 3.414521 2.164979 13 H 2.161501 3.175634 4.407609 4.832564 4.246512 14 H 3.175634 2.161501 2.946364 4.246512 4.832565 15 S 2.599382 2.599382 3.959491 4.955469 4.955469 16 O 3.440347 3.440347 4.673319 5.638331 5.638331 17 O 3.629644 3.629644 4.946908 5.978947 5.978947 18 H 2.162942 3.268594 4.472680 4.827103 4.171010 19 H 3.268594 2.162942 2.842875 4.171010 4.827103 6 7 8 9 10 6 C 0.000000 7 C 2.553257 0.000000 8 C 3.756320 2.693073 0.000000 9 H 3.907039 4.617573 2.805161 0.000000 10 H 3.415267 5.369928 4.705770 2.486767 0.000000 11 H 2.158742 4.705770 5.369928 4.312406 2.484841 12 H 1.088404 2.805161 4.617573 4.995425 4.312406 13 H 2.946364 1.109770 3.390989 5.278343 5.905431 14 H 4.407609 3.390989 1.109770 2.969188 5.039919 15 S 3.959491 1.780103 1.780103 4.468880 5.978668 16 O 4.673319 2.638800 2.638800 5.112383 6.618879 17 O 4.946908 2.642456 2.642456 5.364480 6.986481 18 H 2.842875 1.109470 3.552842 5.374895 5.897569 19 H 4.472680 3.552841 1.109470 2.785452 4.926499 11 12 13 14 15 11 H 0.000000 12 H 2.486767 0.000000 13 H 5.039919 2.969188 0.000000 14 H 5.905432 5.278343 3.812454 0.000000 15 S 5.978668 4.468879 2.429611 2.429611 0.000000 16 O 6.618878 5.112382 3.476372 3.476371 1.446011 17 O 6.986481 5.364480 2.707487 2.707487 1.446621 18 H 4.926499 2.785452 1.749979 4.380546 2.429529 19 H 5.897569 5.374895 4.380546 1.749979 2.429529 16 17 18 19 16 O 0.000000 17 O 2.490862 0.000000 18 H 2.727518 3.354509 0.000000 19 H 2.727518 3.354509 4.230021 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243135 0.6787500 0.6028243 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1199697819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000127 0.000000 0.000425 Rot= 1.000000 0.000000 -0.000124 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) = -0.101147419291 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-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 0.000038221 -0.000010704 0.000183167 2 6 0.000038222 0.000010708 0.000183157 3 6 0.000027612 -0.000020095 -0.000048852 4 6 0.000009344 0.000008911 -0.000296661 5 6 0.000009344 -0.000008913 -0.000296677 6 6 0.000027615 0.000020096 -0.000048856 7 6 0.000031414 -0.000021226 0.000374196 8 6 0.000031414 0.000021231 0.000374196 9 1 0.000002140 -0.000001794 -0.000004305 10 1 -0.000009645 -0.000003303 -0.000041585 11 1 -0.000009644 0.000003301 -0.000041590 12 1 0.000002140 0.000001794 -0.000004313 13 1 0.000008361 -0.000009694 0.000066483 14 1 0.000008362 0.000009685 0.000066483 15 16 -0.000098516 0.000000004 0.000054316 16 8 -0.000598386 0.000000003 -0.000232330 17 8 0.000467610 -0.000000006 -0.000349246 18 1 0.000007197 0.000035936 0.000031213 19 1 0.000007197 -0.000035934 0.000031204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598386 RMS 0.000152147 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029294203 at pt 143 Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.05047 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738542 -0.709816 -0.141835 2 6 0 0.738543 0.709814 -0.141838 3 6 0 1.942885 1.409269 -0.165571 4 6 0 3.151463 0.697829 -0.184329 5 6 0 3.151462 -0.697835 -0.184326 6 6 0 1.942883 -1.409272 -0.165565 7 6 0 -0.608327 -1.346978 -0.091148 8 6 0 -0.608325 1.346979 -0.091154 9 1 0 1.948450 2.497662 -0.165081 10 1 0 4.094933 1.242428 -0.197093 11 1 0 4.094931 -1.242435 -0.197088 12 1 0 1.948447 -2.497666 -0.165070 13 1 0 -0.826213 -1.915487 -1.019054 14 1 0 -0.826210 1.915484 -1.019063 15 16 0 -1.744637 0.000002 0.159668 16 8 0 -2.190631 0.000005 1.535231 17 8 0 -2.734116 0.000000 -0.895643 18 1 0 -0.672205 -2.108231 0.713514 19 1 0 -0.672202 2.108235 0.713505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419629 0.000000 3 C 2.437524 1.392926 0.000000 4 C 2.793825 2.413324 1.402554 0.000000 5 C 2.413324 2.793825 2.429175 1.395663 0.000000 6 C 1.392926 2.437524 2.818541 2.429175 1.402554 7 C 1.490839 2.459069 3.756477 4.280881 3.816554 8 C 2.459069 1.490839 2.553056 3.816554 4.280881 9 H 3.428167 2.158893 1.088408 2.164950 3.414499 10 H 3.883255 3.398836 2.158735 1.089443 2.157526 11 H 3.398836 3.883255 3.415234 2.157526 1.089443 12 H 2.158893 3.428167 3.906938 3.414499 2.164950 13 H 2.161392 3.179650 4.410254 4.831986 4.242799 14 H 3.179650 2.161392 2.941529 4.242799 4.831986 15 S 2.600177 2.600177 3.961014 4.957529 4.957529 16 O 3.449123 3.449123 4.686652 5.655247 5.655247 17 O 3.623730 3.623730 4.938966 5.969336 5.969336 18 H 2.162729 3.265458 4.470380 4.827063 4.173221 19 H 3.265458 2.162729 2.846052 4.173221 4.827063 6 7 8 9 10 6 C 0.000000 7 C 2.553056 0.000000 8 C 3.756477 2.693957 0.000000 9 H 3.906938 4.617774 2.804753 0.000000 10 H 3.415234 5.370000 4.705612 2.486770 0.000000 11 H 2.158735 4.705612 5.370000 4.312392 2.484863 12 H 1.088408 2.804753 4.617774 4.995327 4.312392 13 H 2.941529 1.109813 3.398846 5.282415 5.904720 14 H 4.410254 3.398846 1.109813 2.960905 5.034509 15 S 3.961015 1.780018 1.780018 4.470197 5.980926 16 O 4.686652 2.638780 2.638780 5.124582 6.637234 17 O 4.938966 2.642071 2.642071 5.357095 6.976210 18 H 2.846052 1.109535 3.548246 5.371593 5.897604 19 H 4.470380 3.548246 1.109535 2.791305 4.929948 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.034509 2.960904 0.000000 14 H 5.904720 5.282415 3.830971 0.000000 15 S 5.980926 4.470197 2.429401 2.429401 0.000000 16 O 6.637234 5.124583 3.472048 3.472048 1.446058 17 O 6.976210 5.357095 2.706366 2.706366 1.446634 18 H 4.929948 2.791306 1.750046 4.383586 2.429300 19 H 5.897604 5.371594 4.383586 1.750046 2.429300 16 17 18 19 16 O 0.000000 17 O 2.490888 0.000000 18 H 2.724976 3.359390 0.000000 19 H 2.724976 3.359390 4.216467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247934 0.6783057 0.6023931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0942077366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 -0.000124 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) = -0.101223505862 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-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 0.000035311 -0.000010970 0.000167489 2 6 0.000035310 0.000010968 0.000167500 3 6 0.000023264 -0.000019811 -0.000044919 4 6 0.000003670 0.000008802 -0.000271535 5 6 0.000003671 -0.000008803 -0.000271513 6 6 0.000023262 0.000019810 -0.000044917 7 6 0.000027666 -0.000019156 0.000343989 8 6 0.000027666 0.000019153 0.000343989 9 1 0.000001796 -0.000001771 -0.000003959 10 1 -0.000010175 -0.000003287 -0.000037987 11 1 -0.000010176 0.000003288 -0.000037980 12 1 0.000001795 0.000001771 -0.000003952 13 1 0.000007995 -0.000007265 0.000063198 14 1 0.000007994 0.000007274 0.000063198 15 16 -0.000089499 -0.000000003 0.000049908 16 8 -0.000542308 -0.000000004 -0.000225408 17 8 0.000439541 0.000000003 -0.000310557 18 1 0.000006610 0.000034871 0.000026724 19 1 0.000006610 -0.000034873 0.000026732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542308 RMS 0.000139654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032087888 at pt 143 Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.29477 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739370 -0.709780 -0.135759 2 6 0 0.739371 0.709778 -0.135762 3 6 0 1.943602 1.409220 -0.167203 4 6 0 3.152024 0.697839 -0.194154 5 6 0 3.152023 -0.697845 -0.194151 6 6 0 1.943600 -1.409224 -0.167197 7 6 0 -0.606985 -1.347386 -0.078701 8 6 0 -0.606983 1.347387 -0.078706 9 1 0 1.949133 2.497617 -0.166802 10 1 0 4.095381 1.242438 -0.213482 11 1 0 4.095379 -1.242445 -0.213476 12 1 0 1.949129 -2.497621 -0.166791 13 1 0 -0.824630 -1.924691 -1.001263 14 1 0 -0.824627 1.924689 -1.001271 15 16 0 -1.745250 0.000002 0.160223 16 8 0 -2.205885 0.000005 1.531002 17 8 0 -2.723474 0.000000 -0.905542 18 1 0 -0.669672 -2.101319 0.733001 19 1 0 -0.669668 2.101323 0.732993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419558 0.000000 3 C 2.437483 1.392976 0.000000 4 C 2.793868 2.413389 1.402523 0.000000 5 C 2.413389 2.793868 2.429142 1.395684 0.000000 6 C 1.392976 2.437483 2.818444 2.429142 1.402523 7 C 1.490795 2.459239 3.756622 4.280937 3.816460 8 C 2.459239 1.490795 2.552869 3.816460 4.280937 9 H 3.428102 2.158901 1.088411 2.164924 3.414479 10 H 3.883298 3.398907 2.158729 1.089442 2.157544 11 H 3.398907 3.883298 3.415203 2.157544 1.089442 12 H 2.158901 3.428102 3.906845 3.414479 2.164924 13 H 2.161297 3.183649 4.412905 4.831446 4.239145 14 H 3.183649 2.161297 2.936745 4.239145 4.831446 15 S 2.600909 2.600909 3.962415 4.959420 4.959420 16 O 3.457804 3.457804 4.699790 5.671889 5.671889 17 O 3.617684 3.617684 4.930786 5.959406 5.959407 18 H 2.162527 3.262272 4.468048 4.827034 4.175488 19 H 3.262272 2.162527 2.849306 4.175488 4.827034 6 7 8 9 10 6 C 0.000000 7 C 2.552869 0.000000 8 C 3.756622 2.694773 0.000000 9 H 3.906845 4.617959 2.804374 0.000000 10 H 3.415203 5.370065 4.705465 2.486772 0.000000 11 H 2.158729 4.705465 5.370065 4.312380 2.484883 12 H 1.088411 2.804374 4.617959 4.995237 4.312380 13 H 2.936745 1.109852 3.406608 5.286482 5.904051 14 H 4.412906 3.406608 1.109852 2.952681 5.029171 15 S 3.962415 1.779940 1.779940 4.471408 5.982999 16 O 4.699790 2.638766 2.638766 5.136611 6.655285 17 O 4.930786 2.641712 2.641712 5.349493 6.965586 18 H 2.849306 1.109596 3.543497 5.368239 5.897650 19 H 4.468048 3.543497 1.109596 2.797284 4.933477 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 5.029171 2.952682 0.000000 14 H 5.904051 5.286482 3.849380 0.000000 15 S 5.982998 4.471408 2.429205 2.429205 0.000000 16 O 6.655285 5.136611 3.467663 3.467663 1.446104 17 O 6.965586 5.349493 2.705404 2.705404 1.446644 18 H 4.933477 2.797284 1.750109 4.386393 2.429092 19 H 5.897649 5.368239 4.386393 1.750109 2.429092 16 17 18 19 16 O 0.000000 17 O 2.490912 0.000000 18 H 2.722557 3.364293 0.000000 19 H 2.722557 3.364293 4.202641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252305 0.6778980 0.6019972 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0705454910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 -0.000124 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) = -0.101293045771 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-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 0.000032527 -0.000011191 0.000152142 2 6 0.000032528 0.000011194 0.000152133 3 6 0.000019332 -0.000019548 -0.000041010 4 6 -0.000001338 0.000008721 -0.000246774 5 6 -0.000001338 -0.000008722 -0.000246797 6 6 0.000019334 0.000019548 -0.000041008 7 6 0.000024014 -0.000017229 0.000313999 8 6 0.000024014 0.000017235 0.000313999 9 1 0.000001482 -0.000001751 -0.000003598 10 1 -0.000010636 -0.000003275 -0.000034433 11 1 -0.000010635 0.000003273 -0.000034439 12 1 0.000001482 0.000001751 -0.000003603 13 1 0.000007642 -0.000004893 0.000059878 14 1 0.000007643 0.000004885 0.000059879 15 16 -0.000081357 0.000000001 0.000045642 16 8 -0.000487453 0.000000004 -0.000217650 17 8 0.000410704 -0.000000004 -0.000272965 18 1 0.000006027 0.000033751 0.000022305 19 1 0.000006027 -0.000033749 0.000022298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487453 RMS 0.000127365 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035367858 at pt 143 Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.53908 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740176 -0.709747 -0.129694 2 6 0 0.740177 0.709745 -0.129697 3 6 0 1.944243 1.409176 -0.168837 4 6 0 3.152453 0.697849 -0.203965 5 6 0 3.152452 -0.697854 -0.203962 6 6 0 1.944241 -1.409180 -0.168832 7 6 0 -0.605654 -1.347761 -0.066227 8 6 0 -0.605652 1.347761 -0.066233 9 1 0 1.949740 2.497576 -0.168524 10 1 0 4.095653 1.242447 -0.229841 11 1 0 4.095651 -1.242455 -0.229837 12 1 0 1.949737 -2.497579 -0.168514 13 1 0 -0.823073 -1.933837 -0.983337 14 1 0 -0.823070 1.933834 -0.983346 15 16 0 -1.745804 0.000002 0.160775 16 8 0 -2.221033 0.000005 1.526610 17 8 0 -2.712653 0.000000 -0.915328 18 1 0 -0.667153 -2.094272 0.752473 19 1 0 -0.667150 2.094277 0.752463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419492 0.000000 3 C 2.437446 1.393022 0.000000 4 C 2.793908 2.413448 1.402495 0.000000 5 C 2.413448 2.793908 2.429111 1.395703 0.000000 6 C 1.393022 2.437446 2.818356 2.429111 1.402495 7 C 1.490754 2.459394 3.756754 4.280988 3.816374 8 C 2.459394 1.490754 2.552697 3.816374 4.280988 9 H 3.428042 2.158909 1.088414 2.164900 3.414461 10 H 3.883338 3.398973 2.158723 1.089441 2.157561 11 H 3.398973 3.883338 3.415175 2.157561 1.089441 12 H 2.158909 3.428042 3.906759 3.414461 2.164900 13 H 2.161215 3.187629 4.415561 4.830942 4.235549 14 H 3.187629 2.161215 2.932015 4.235549 4.830942 15 S 2.601578 2.601578 3.963692 4.961143 4.961143 16 O 3.466389 3.466389 4.712731 5.688254 5.688254 17 O 3.611508 3.611508 4.922367 5.949159 5.949159 18 H 2.162338 3.259036 4.465685 4.827018 4.177814 19 H 3.259036 2.162338 2.852635 4.177814 4.827018 6 7 8 9 10 6 C 0.000000 7 C 2.552697 0.000000 8 C 3.756754 2.695522 0.000000 9 H 3.906759 4.618129 2.804027 0.000000 10 H 3.415175 5.370124 4.705329 2.486774 0.000000 11 H 2.158723 4.705329 5.370124 4.312368 2.484902 12 H 1.088414 2.804027 4.618129 4.995155 4.312368 13 H 2.932015 1.109887 3.414270 5.290542 5.903423 14 H 4.415561 3.414270 1.109887 2.944523 5.023905 15 S 3.963692 1.779869 1.779869 4.472511 5.984886 16 O 4.712731 2.638760 2.638760 5.148465 6.673028 17 O 4.922367 2.641378 2.641378 5.341677 6.954609 18 H 2.852635 1.109653 3.538595 5.364833 5.897707 19 H 4.465686 3.538595 1.109653 2.803388 4.937086 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 5.023905 2.944523 0.000000 14 H 5.903423 5.290542 3.867671 0.000000 15 S 5.984886 4.472511 2.429023 2.429023 0.000000 16 O 6.673029 5.148466 3.463217 3.463217 1.446150 17 O 6.954609 5.341677 2.704600 2.704600 1.446649 18 H 4.937086 2.803388 1.750167 4.388965 2.428904 19 H 5.897708 5.364833 4.388965 1.750167 2.428904 16 17 18 19 16 O 0.000000 17 O 2.490934 0.000000 18 H 2.720263 3.369214 0.000000 19 H 2.720263 3.369214 4.188549 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256259 0.6775266 0.6016366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0489852785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 -0.000124 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) = -0.101356124154 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-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 0.000029885 -0.000011405 0.000137047 2 6 0.000029885 0.000011403 0.000137051 3 6 0.000015786 -0.000019307 -0.000037097 4 6 -0.000005687 0.000008638 -0.000222427 5 6 -0.000005687 -0.000008639 -0.000222407 6 6 0.000015784 0.000019307 -0.000037098 7 6 0.000020459 -0.000015473 0.000284208 8 6 0.000020459 0.000015471 0.000284208 9 1 0.000001202 -0.000001731 -0.000003259 10 1 -0.000011023 -0.000003261 -0.000030953 11 1 -0.000011025 0.000003261 -0.000030947 12 1 0.000001202 0.000001732 -0.000003253 13 1 0.000007305 -0.000002551 0.000056522 14 1 0.000007303 0.000002559 0.000056521 15 16 -0.000073949 0.000000001 0.000041455 16 8 -0.000433828 -0.000000006 -0.000208913 17 8 0.000381020 0.000000002 -0.000236523 18 1 0.000005455 0.000032569 0.000017928 19 1 0.000005455 -0.000032570 0.000017935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433828 RMS 0.000115267 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039254932 at pt 143 Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.78338 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740960 -0.709717 -0.123640 2 6 0 0.740961 0.709715 -0.123643 3 6 0 1.944806 1.409136 -0.170474 4 6 0 3.152750 0.697857 -0.213763 5 6 0 3.152749 -0.697863 -0.213759 6 6 0 1.944804 -1.409140 -0.170468 7 6 0 -0.604335 -1.348100 -0.053730 8 6 0 -0.604333 1.348101 -0.053735 9 1 0 1.950273 2.497538 -0.170249 10 1 0 4.095748 1.242456 -0.246173 11 1 0 4.095746 -1.242463 -0.246167 12 1 0 1.950270 -2.497542 -0.170237 13 1 0 -0.821542 -1.942918 -0.965282 14 1 0 -0.821539 1.942915 -0.965290 15 16 0 -1.746299 0.000002 0.161322 16 8 0 -2.236075 0.000005 1.522057 17 8 0 -2.701655 0.000000 -0.924999 18 1 0 -0.664650 -2.087094 0.771920 19 1 0 -0.664647 2.087098 0.771911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419432 0.000000 3 C 2.437412 1.393063 0.000000 4 C 2.793944 2.413502 1.402469 0.000000 5 C 2.413502 2.793944 2.429083 1.395720 0.000000 6 C 1.393063 2.437412 2.818275 2.429083 1.402469 7 C 1.490717 2.459535 3.756874 4.281033 3.816294 8 C 2.459535 1.490717 2.552540 3.816294 4.281033 9 H 3.427988 2.158916 1.088416 2.164878 3.414445 10 H 3.883374 3.399032 2.158718 1.089441 2.157576 11 H 3.399032 3.883374 3.415150 2.157576 1.089441 12 H 2.158916 3.427988 3.906682 3.414445 2.164878 13 H 2.161147 3.191588 4.418220 4.830473 4.232013 14 H 3.191588 2.161147 2.927339 4.232013 4.830474 15 S 2.602184 2.602184 3.964846 4.962698 4.962698 16 O 3.474875 3.474875 4.725471 5.704341 5.704341 17 O 3.605201 3.605201 4.913713 5.938597 5.938597 18 H 2.162160 3.255752 4.463294 4.827015 4.180199 19 H 3.255752 2.162160 2.856041 4.180199 4.827015 6 7 8 9 10 6 C 0.000000 7 C 2.552540 0.000000 8 C 3.756874 2.696201 0.000000 9 H 3.906682 4.618283 2.803711 0.000000 10 H 3.415150 5.370176 4.705204 2.486776 0.000000 11 H 2.158718 4.705204 5.370176 4.312357 2.484919 12 H 1.088416 2.803711 4.618283 4.995080 4.312357 13 H 2.927340 1.109917 3.421827 5.294591 5.902835 14 H 4.418220 3.421827 1.109917 2.936433 5.018713 15 S 3.964846 1.779805 1.779805 4.473508 5.986589 16 O 4.725471 2.638762 2.638762 5.160144 6.690463 17 O 4.913713 2.641068 2.641068 5.333647 6.943283 18 H 2.856041 1.109706 3.533541 5.361377 5.897780 19 H 4.463294 3.533540 1.109706 2.809615 4.940777 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 5.018713 2.936433 0.000000 14 H 5.902835 5.294591 3.885833 0.000000 15 S 5.986589 4.473508 2.428857 2.428857 0.000000 16 O 6.690463 5.160144 3.458715 3.458715 1.446195 17 O 6.943284 5.333647 2.703956 2.703956 1.446651 18 H 4.940777 2.809615 1.750221 4.391297 2.428737 19 H 5.897779 5.361377 4.391297 1.750221 2.428737 16 17 18 19 16 O 0.000000 17 O 2.490953 0.000000 18 H 2.718099 3.374150 0.000000 19 H 2.718099 3.374150 4.174192 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259804 0.6771915 0.6013113 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0295240289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 -0.000124 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) = -0.101412818920 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-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 0.000027376 -0.000011605 0.000122198 2 6 0.000027377 0.000011608 0.000122196 3 6 0.000012615 -0.000019092 -0.000033199 4 6 -0.000009392 0.000008564 -0.000198388 5 6 -0.000009392 -0.000008564 -0.000198406 6 6 0.000012618 0.000019092 -0.000033198 7 6 0.000016995 -0.000013866 0.000254606 8 6 0.000016995 0.000013869 0.000254607 9 1 0.000000953 -0.000001714 -0.000002902 10 1 -0.000011343 -0.000003251 -0.000027515 11 1 -0.000011342 0.000003250 -0.000027519 12 1 0.000000954 0.000001714 -0.000002906 13 1 0.000006978 -0.000000270 0.000053128 14 1 0.000006980 0.000000262 0.000053128 15 16 -0.000067312 -0.000000003 0.000037338 16 8 -0.000381375 0.000000007 -0.000199259 17 8 0.000350538 -0.000000001 -0.000201139 18 1 0.000004889 0.000031331 0.000013619 19 1 0.000004888 -0.000031330 0.000013612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381375 RMS 0.000103355 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.043963708 at pt 143 Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.02768 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741721 -0.709690 -0.117593 2 6 0 0.741722 0.709689 -0.117596 3 6 0 1.945293 1.409100 -0.172112 4 6 0 3.152916 0.697865 -0.223546 5 6 0 3.152915 -0.697871 -0.223543 6 6 0 1.945290 -1.409104 -0.172106 7 6 0 -0.603028 -1.348404 -0.041211 8 6 0 -0.603026 1.348405 -0.041217 9 1 0 1.950732 2.497505 -0.171972 10 1 0 4.095666 1.242463 -0.262477 11 1 0 4.095664 -1.242471 -0.262472 12 1 0 1.950728 -2.497509 -0.171961 13 1 0 -0.820035 -1.951931 -0.947100 14 1 0 -0.820032 1.951928 -0.947109 15 16 0 -1.746736 0.000002 0.161864 16 8 0 -2.251007 0.000005 1.517341 17 8 0 -2.690483 0.000000 -0.934555 18 1 0 -0.662166 -2.079786 0.791339 19 1 0 -0.662163 2.079790 0.791330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419379 0.000000 3 C 2.437382 1.393101 0.000000 4 C 2.793976 2.413550 1.402446 0.000000 5 C 2.413550 2.793976 2.429058 1.395736 0.000000 6 C 1.393101 2.437382 2.818204 2.429058 1.402446 7 C 1.490685 2.459661 3.756981 4.281073 3.816222 8 C 2.459661 1.490685 2.552400 3.816222 4.281073 9 H 3.427939 2.158923 1.088419 2.164858 3.414430 10 H 3.883406 3.399085 2.158713 1.089440 2.157589 11 H 3.399085 3.883406 3.415127 2.157589 1.089440 12 H 2.158923 3.427939 3.906612 3.414430 2.164858 13 H 2.161093 3.195525 4.420879 4.830040 4.228538 14 H 3.195525 2.161093 2.922721 4.228538 4.830040 15 S 2.602725 2.602725 3.965876 4.964085 4.964085 16 O 3.483260 3.483260 4.738009 5.720147 5.720147 17 O 3.598765 3.598765 4.904824 5.927720 5.927720 18 H 2.161994 3.252420 4.460875 4.827027 4.182645 19 H 3.252420 2.161994 2.859523 4.182645 4.827027 6 7 8 9 10 6 C 0.000000 7 C 2.552400 0.000000 8 C 3.756981 2.696809 0.000000 9 H 3.906612 4.618420 2.803428 0.000000 10 H 3.415127 5.370222 4.705092 2.486778 0.000000 11 H 2.158713 4.705092 5.370222 4.312348 2.484934 12 H 1.088419 2.803428 4.618420 4.995014 4.312348 13 H 2.922721 1.109942 3.429276 5.298627 5.902286 14 H 4.420879 3.429276 1.109942 2.928416 5.013596 15 S 3.965876 1.779749 1.779748 4.474397 5.988108 16 O 4.738009 2.638774 2.638774 5.171643 6.707587 17 O 4.904823 2.640781 2.640781 5.325404 6.931610 18 H 2.859523 1.109755 3.528334 5.357872 5.897867 19 H 4.460875 3.528334 1.109755 2.815964 4.944549 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 5.013596 2.928416 0.000000 14 H 5.902286 5.298627 3.903859 0.000000 15 S 5.988108 4.474397 2.428707 2.428707 0.000000 16 O 6.707587 5.171643 3.454158 3.454158 1.446239 17 O 6.931610 5.325404 2.703473 2.703473 1.446649 18 H 4.944549 2.815964 1.750268 4.393386 2.428589 19 H 5.897867 5.357872 4.393386 1.750268 2.428589 16 17 18 19 16 O 0.000000 17 O 2.490971 0.000000 18 H 2.716068 3.379096 0.000000 19 H 2.716068 3.379096 4.159576 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262946 0.6768927 0.6010212 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0121601621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 -0.000124 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) = -0.101463200725 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-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 0.000025001 -0.000011782 0.000107571 2 6 0.000024999 0.000011780 0.000107571 3 6 0.000009832 -0.000018896 -0.000029320 4 6 -0.000012470 0.000008491 -0.000174698 5 6 -0.000012471 -0.000008493 -0.000174683 6 6 0.000009829 0.000018896 -0.000029318 7 6 0.000013617 -0.000012418 0.000225174 8 6 0.000013616 0.000012417 0.000225170 9 1 0.000000735 -0.000001699 -0.000002561 10 1 -0.000011594 -0.000003241 -0.000024133 11 1 -0.000011596 0.000003241 -0.000024130 12 1 0.000000735 0.000001699 -0.000002558 13 1 0.000006666 0.000001981 0.000049696 14 1 0.000006664 -0.000001973 0.000049696 15 16 -0.000061450 0.000000007 0.000033306 16 8 -0.000330040 -0.000000008 -0.000188707 17 8 0.000319263 -0.000000002 -0.000166782 18 1 0.000004332 0.000030030 0.000009350 19 1 0.000004333 -0.000030031 0.000009357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330040 RMS 0.000091629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049786812 at pt 143 Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.27199 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742460 -0.709667 -0.111554 2 6 0 0.742461 0.709665 -0.111557 3 6 0 1.945702 1.409068 -0.173750 4 6 0 3.152951 0.697872 -0.233316 5 6 0 3.152950 -0.697878 -0.233313 6 6 0 1.945700 -1.409072 -0.173743 7 6 0 -0.601734 -1.348673 -0.028674 8 6 0 -0.601732 1.348673 -0.028679 9 1 0 1.951115 2.497475 -0.173694 10 1 0 4.095409 1.242470 -0.278757 11 1 0 4.095407 -1.242477 -0.278751 12 1 0 1.951111 -2.497479 -0.173683 13 1 0 -0.818551 -1.960870 -0.928797 14 1 0 -0.818548 1.960867 -0.928805 15 16 0 -1.747114 0.000002 0.162403 16 8 0 -2.265827 0.000005 1.512465 17 8 0 -2.679137 0.000000 -0.943993 18 1 0 -0.659702 -2.072350 0.810722 19 1 0 -0.659698 2.072355 0.810714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419332 0.000000 3 C 2.437355 1.393134 0.000000 4 C 2.794004 2.413592 1.402426 0.000000 5 C 2.413592 2.794004 2.429036 1.395750 0.000000 6 C 1.393134 2.437355 2.818140 2.429036 1.402426 7 C 1.490656 2.459773 3.757075 4.281108 3.816158 8 C 2.459773 1.490656 2.552276 3.816158 4.281108 9 H 3.427896 2.158929 1.088421 2.164841 3.414417 10 H 3.883435 3.399132 2.158709 1.089440 2.157601 11 H 3.399132 3.883435 3.415106 2.157601 1.089440 12 H 2.158929 3.427896 3.906551 3.414417 2.164841 13 H 2.161053 3.199437 4.423537 4.829641 4.225123 14 H 3.199437 2.161053 2.918162 4.225124 4.829641 15 S 2.603201 2.603201 3.966781 4.965305 4.965305 16 O 3.491541 3.491541 4.750342 5.735671 5.735671 17 O 3.592200 3.592200 4.895700 5.916530 5.916531 18 H 2.161841 3.249041 4.458429 4.827056 4.185152 19 H 3.249041 2.161841 2.863080 4.185152 4.827055 6 7 8 9 10 6 C 0.000000 7 C 2.552276 0.000000 8 C 3.757075 2.697346 0.000000 9 H 3.906551 4.618541 2.803177 0.000000 10 H 3.415106 5.370262 4.704992 2.486780 0.000000 11 H 2.158709 4.704992 5.370262 4.312340 2.484947 12 H 1.088421 2.803177 4.618541 4.994955 4.312340 13 H 2.918162 1.109963 3.436612 5.302648 5.901775 14 H 4.423537 3.436612 1.109963 2.920475 5.008556 15 S 3.966781 1.779699 1.779699 4.475180 5.989443 16 O 4.750342 2.638796 2.638796 5.182961 6.724397 17 O 4.895700 2.640517 2.640517 5.316951 6.919591 18 H 2.863080 1.109799 3.522976 5.354320 5.897972 19 H 4.458429 3.522976 1.109799 2.822434 4.948404 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.008556 2.920475 0.000000 14 H 5.901775 5.302648 3.921737 0.000000 15 S 5.989443 4.475180 2.428572 2.428572 0.000000 16 O 6.724397 5.182961 3.449550 3.449550 1.446282 17 O 6.919591 5.316952 2.703150 2.703150 1.446644 18 H 4.948404 2.822434 1.750311 4.395228 2.428462 19 H 5.897972 5.354320 4.395228 1.750311 2.428462 16 17 18 19 16 O 0.000000 17 O 2.490986 0.000000 18 H 2.714173 3.384048 0.000000 19 H 2.714173 3.384048 4.144705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265695 0.6766301 0.6007662 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9968954620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 -0.000124 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) = -0.101507332875 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022763 -0.000011960 0.000093147 2 6 0.000022765 0.000011962 0.000093149 3 6 0.000007398 -0.000018725 -0.000025455 4 6 -0.000014920 0.000008415 -0.000151265 5 6 -0.000014921 -0.000008415 -0.000151279 6 6 0.000007401 0.000018724 -0.000025461 7 6 0.000010332 -0.000011146 0.000195879 8 6 0.000010333 0.000011148 0.000195882 9 1 0.000000545 -0.000001686 -0.000002224 10 1 -0.000011784 -0.000003233 -0.000020784 11 1 -0.000011783 0.000003232 -0.000020786 12 1 0.000000546 0.000001686 -0.000002227 13 1 0.000006356 0.000004169 0.000046225 14 1 0.000006358 -0.000004176 0.000046224 15 16 -0.000056270 -0.000000011 0.000029261 16 8 -0.000279837 0.000000010 -0.000177121 17 8 0.000287145 0.000000002 -0.000133462 18 1 0.000003788 0.000028675 0.000005151 19 1 0.000003786 -0.000028673 0.000005144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287145 RMS 0.000080087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.057177197 at pt 143 Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.51629 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743175 -0.709646 -0.105522 2 6 0 0.743176 0.709645 -0.105525 3 6 0 1.946034 1.409041 -0.175386 4 6 0 3.152854 0.697878 -0.243072 5 6 0 3.152853 -0.697884 -0.243069 6 6 0 1.946032 -1.409045 -0.175380 7 6 0 -0.600453 -1.348905 -0.016119 8 6 0 -0.600451 1.348906 -0.016125 9 1 0 1.951424 2.497450 -0.175415 10 1 0 4.094976 1.242476 -0.295011 11 1 0 4.094975 -1.242483 -0.295006 12 1 0 1.951420 -2.497454 -0.175405 13 1 0 -0.817090 -1.969732 -0.910376 14 1 0 -0.817087 1.969729 -0.910385 15 16 0 -1.747433 0.000002 0.162937 16 8 0 -2.280531 0.000005 1.507428 17 8 0 -2.667619 0.000000 -0.953312 18 1 0 -0.657258 -2.064789 0.830065 19 1 0 -0.657255 2.064794 0.830055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794029 2.413629 1.402408 0.000000 5 C 2.413629 2.794029 2.429017 1.395762 0.000000 6 C 1.393163 2.437332 2.818085 2.429017 1.402408 7 C 1.490631 2.459870 3.757157 4.281138 3.816103 8 C 2.459870 1.490631 2.552169 3.816103 4.281138 9 H 3.427859 2.158933 1.088422 2.164826 3.414406 10 H 3.883459 3.399173 2.158705 1.089439 2.157612 11 H 3.399173 3.883459 3.415089 2.157612 1.089439 12 H 2.158933 3.427859 3.906498 3.414406 2.164826 13 H 2.161026 3.203323 4.426192 4.829275 4.221771 14 H 3.203322 2.161026 2.913664 4.221771 4.829275 15 S 2.603613 2.603613 3.967563 4.966356 4.966356 16 O 3.499716 3.499716 4.762468 5.750909 5.750909 17 O 3.585508 3.585508 4.886345 5.905031 5.905031 18 H 2.161700 3.245617 4.455957 4.827102 4.187720 19 H 3.245617 2.161700 2.866713 4.187720 4.827102 6 7 8 9 10 6 C 0.000000 7 C 2.552169 0.000000 8 C 3.757157 2.697811 0.000000 9 H 3.906498 4.618646 2.802961 0.000000 10 H 3.415089 5.370297 4.704906 2.486782 0.000000 11 H 2.158705 4.704906 5.370297 4.312332 2.484959 12 H 1.088422 2.802961 4.618646 4.994904 4.312332 13 H 2.913664 1.109979 3.443831 5.306651 5.901301 14 H 4.426191 3.443831 1.109979 2.912615 5.003594 15 S 3.967563 1.779656 1.779656 4.475854 5.990593 16 O 4.762468 2.638829 2.638829 5.194096 6.740891 17 O 4.886345 2.640275 2.640275 5.308290 6.907229 18 H 2.866713 1.109839 3.517467 5.350723 5.898095 19 H 4.455958 3.517467 1.109839 2.829022 4.952342 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 5.003594 2.912614 0.000000 14 H 5.901300 5.306651 3.939460 0.000000 15 S 5.990593 4.475854 2.428454 2.428454 0.000000 16 O 6.740892 5.194096 3.444895 3.444895 1.446323 17 O 6.907229 5.308289 2.702988 2.702988 1.446635 18 H 4.952342 2.829023 1.750348 4.396822 2.428354 19 H 5.898096 5.350723 4.396822 1.750348 2.428354 16 17 18 19 16 O 0.000000 17 O 2.490999 0.000000 18 H 2.712418 3.389002 0.000000 19 H 2.712418 3.389002 4.129583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268053 0.6764037 0.6005464 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9837236218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 -0.000124 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) = -0.101545271128 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020643 -0.000012093 0.000078883 2 6 0.000020642 0.000012090 0.000078884 3 6 0.000005363 -0.000018576 -0.000021620 4 6 -0.000016780 0.000008368 -0.000128115 5 6 -0.000016779 -0.000008369 -0.000128103 6 6 0.000005360 0.000018577 -0.000021610 7 6 0.000007117 -0.000010025 0.000166728 8 6 0.000007116 0.000010024 0.000166725 9 1 0.000000386 -0.000001674 -0.000001888 10 1 -0.000011905 -0.000003224 -0.000017480 11 1 -0.000011906 0.000003225 -0.000017479 12 1 0.000000385 0.000001674 -0.000001886 13 1 0.000006063 0.000006323 0.000042711 14 1 0.000006062 -0.000006314 0.000042712 15 16 -0.000051871 0.000000014 0.000025376 16 8 -0.000230626 -0.000000012 -0.000164737 17 8 0.000254231 -0.000000004 -0.000101087 18 1 0.000003249 0.000027259 0.000000990 19 1 0.000003250 -0.000027261 0.000000998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254231 RMS 0.000068755 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 42 Maximum DWI gradient std dev = 0.066921276 at pt 286 Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.76060 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001427 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 0.697454 -0.732722 -0.667266 2 6 0 0.697456 0.732721 -0.667269 3 6 0 1.846407 1.414257 -0.077530 4 6 0 2.895986 0.725176 0.426634 5 6 0 2.895984 -0.725181 0.426635 6 6 0 1.846403 -1.414260 -0.077527 7 6 0 -0.429296 -1.421901 -1.023574 8 6 0 -0.429289 1.421904 -1.023581 9 1 0 1.828391 2.504136 -0.077838 10 1 0 3.763583 1.231417 0.848713 11 1 0 3.763580 -1.231424 0.848714 12 1 0 1.828384 -2.504139 -0.077834 13 1 0 -1.142244 -1.089300 -1.772467 14 1 0 -1.142244 1.089303 -1.772465 15 16 0 -1.775486 -0.000002 0.359269 16 8 0 -1.377232 0.000013 1.724213 17 8 0 -3.084204 -0.000004 -0.202275 18 1 0 -0.543794 -2.475911 -0.798387 19 1 0 -0.543785 2.475914 -0.798394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465444 0.000000 3 C 2.505474 1.460264 0.000000 4 C 2.855806 2.455650 1.353008 0.000000 5 C 2.455649 2.855807 2.435772 1.450356 0.000000 6 C 1.460264 2.505475 2.828516 2.435772 1.353008 7 C 1.368023 2.457421 3.757341 4.215512 3.694051 8 C 2.457423 1.368022 2.464521 3.694051 4.215512 9 H 3.479037 2.182740 1.090028 2.135170 3.438420 10 H 3.944259 3.456593 2.137035 1.089566 2.181548 11 H 3.456592 3.944260 3.396043 2.181548 1.089566 12 H 2.182739 3.479037 3.918437 3.438420 2.135170 13 H 2.175570 2.815265 4.251193 4.943245 4.612583 14 H 2.815267 2.175570 3.451150 4.612584 4.943246 15 S 2.775983 2.775987 3.912676 4.727904 4.727902 16 O 3.249676 3.249673 3.954518 4.524374 4.524377 17 O 3.879952 3.879956 5.130947 6.056739 6.056737 18 H 2.143967 3.442849 4.622348 4.855895 4.049421 19 H 3.442850 2.143966 2.712891 4.049420 4.855895 6 7 8 9 10 6 C 0.000000 7 C 2.464522 0.000000 8 C 3.757342 2.843805 0.000000 9 H 3.918437 4.626590 2.676336 0.000000 10 H 3.396042 5.303375 4.595861 2.494649 0.000000 11 H 2.137034 4.595862 5.303375 4.307884 2.462841 12 H 1.090028 2.676338 4.626591 5.008275 4.307884 13 H 3.451149 1.086167 2.715747 4.960768 6.026893 14 H 4.251194 2.715746 1.086166 3.701106 5.563983 15 S 3.912671 2.397140 2.397153 4.410181 5.695369 16 O 3.954524 3.235855 3.235853 4.449049 5.358249 17 O 5.130942 3.121676 3.121689 5.515414 7.036559 18 H 2.712892 1.083862 3.905994 5.563031 5.916985 19 H 4.622348 3.905992 1.083861 2.479358 4.776520 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.563981 3.701105 0.000000 14 H 6.026895 4.960769 2.178603 0.000000 15 S 5.695367 4.410175 2.476260 2.476262 0.000000 16 O 5.358253 4.449059 3.669958 3.669950 1.421858 17 O 7.036556 5.515406 2.724569 2.724573 1.424105 18 H 4.776521 2.479359 1.797126 3.744025 2.997892 19 H 5.916985 5.563031 3.744025 1.797125 2.997905 16 17 18 19 16 O 0.000000 17 O 2.573930 0.000000 18 H 3.631574 3.597103 0.000000 19 H 3.631565 3.597118 4.951825 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899075 0.6992471 0.6531725 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4175921907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= -0.014229 0.000000 -0.026969 Rot= 0.999997 0.000000 0.002400 0.000000 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376813756048E-02 A.U. after 20 cycles NFock= 19 Conv=0.78D-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=1.45D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.72D-08 Max=8.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159084 -0.000135458 -0.000145102 2 6 0.000159551 0.000135748 -0.000144771 3 6 -0.000011941 0.000135722 0.000079313 4 6 0.000060933 -0.000026658 0.000116725 5 6 0.000061284 0.000026709 0.000116894 6 6 -0.000012171 -0.000135949 0.000079263 7 6 0.001479947 -0.001538740 -0.002361594 8 6 0.001479444 0.001537865 -0.002361051 9 1 0.000014185 0.000010730 0.000024905 10 1 0.000000560 -0.000009421 0.000013576 11 1 0.000000538 0.000009478 0.000013561 12 1 0.000014213 -0.000010721 0.000024955 13 1 0.000085467 -0.000107965 0.000234797 14 1 0.000085464 0.000107905 0.000234434 15 16 -0.003908465 0.000000422 0.004247820 16 8 0.000247122 -0.000000169 0.000983103 17 8 -0.000432471 -0.000000056 -0.000401245 18 1 0.000258566 -0.000145807 -0.000377762 19 1 0.000258689 0.000146365 -0.000377822 ------------------------------------------------------------------- Cartesian Forces: Max 0.004247820 RMS 0.000989302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003954 at pt 27 Maximum DWI gradient std dev = 0.053965457 at pt 27 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.24425 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696139 -0.734877 -0.668844 2 6 0 0.696141 0.734876 -0.668846 3 6 0 1.847404 1.414799 -0.076503 4 6 0 2.895805 0.725956 0.427086 5 6 0 2.895803 -0.725962 0.427087 6 6 0 1.847400 -1.414802 -0.076499 7 6 0 -0.417801 -1.430191 -1.036612 8 6 0 -0.417795 1.430192 -1.036618 9 1 0 1.829250 2.504773 -0.076424 10 1 0 3.763818 1.231069 0.849692 11 1 0 3.763815 -1.231075 0.849693 12 1 0 1.829243 -2.504776 -0.076419 13 1 0 -1.147621 -1.088666 -1.764275 14 1 0 -1.147619 1.088667 -1.764276 15 16 0 -1.783985 -0.000001 0.368534 16 8 0 -1.376255 0.000012 1.728691 17 8 0 -3.086228 -0.000004 -0.203978 18 1 0 -0.527330 -2.486691 -0.821520 19 1 0 -0.527320 2.486694 -0.821529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469754 0.000000 3 C 2.509459 1.462385 0.000000 4 C 2.858956 2.457573 1.351758 0.000000 5 C 2.457573 2.858956 2.436308 1.451918 0.000000 6 C 1.462385 2.509460 2.829600 2.436308 1.351758 7 C 1.363663 2.462445 3.761240 4.215610 3.690301 8 C 2.462445 1.363663 2.460323 3.690301 4.215610 9 H 3.482849 2.183445 1.090125 2.134303 3.439288 10 H 3.947347 3.458729 2.136407 1.089578 2.182203 11 H 3.458728 3.947347 3.395750 2.182203 1.089578 12 H 2.183445 3.482849 3.919617 3.439288 2.134303 13 H 2.173611 2.815090 4.252774 4.944109 4.613339 14 H 2.815090 2.173612 3.453274 4.613340 4.944109 15 S 2.786972 2.786975 3.922588 4.736124 4.736123 16 O 3.253160 3.253158 3.956302 4.524563 4.524565 17 O 3.881036 3.881040 5.134067 6.058876 6.058874 18 H 2.142204 3.449448 4.627746 4.857774 4.046854 19 H 3.449448 2.142204 2.709860 4.046854 4.857775 6 7 8 9 10 6 C 0.000000 7 C 2.460323 0.000000 8 C 3.761240 2.860383 0.000000 9 H 3.919617 4.631969 2.669440 0.000000 10 H 3.395750 5.303431 4.591699 2.494507 0.000000 11 H 2.136407 4.591700 5.303431 4.307760 2.462144 12 H 1.090125 2.669440 4.631969 5.009549 4.307760 13 H 3.453274 1.085711 2.721540 4.962198 6.027953 14 H 4.252774 2.721539 1.085711 3.703505 5.565547 15 S 3.922585 2.426177 2.426186 4.418976 5.703083 16 O 3.956307 3.257455 3.257452 4.450565 5.358030 17 O 5.134062 3.139939 3.139950 5.518343 7.039097 18 H 2.709860 1.083723 3.924314 5.569861 5.918499 19 H 4.627746 3.924314 1.083723 2.471626 4.773200 11 12 13 14 15 11 H 0.000000 12 H 2.494507 0.000000 13 H 5.565547 3.703504 0.000000 14 H 6.027954 4.962198 2.177334 0.000000 15 S 5.703082 4.418970 2.477705 2.477709 0.000000 16 O 5.358034 4.450573 3.665829 3.665824 1.419954 17 O 7.039094 5.518334 2.716231 2.716237 1.422536 18 H 4.773201 2.471626 1.796670 3.749232 3.029693 19 H 5.918500 5.569861 3.749233 1.796670 3.029704 16 17 18 19 16 O 0.000000 17 O 2.580546 0.000000 18 H 3.661686 3.621178 0.000000 19 H 3.661680 3.621194 4.973386 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745133 0.6972180 0.6516923 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1096422032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000256 0.000000 -0.000267 Rot= 1.000000 0.000000 0.000017 0.000000 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) = 0.318086188150E-02 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=5.07D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.35D-09 Max=2.92D-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 -0.000052439 -0.000357735 -0.000337012 2 6 -0.000052456 0.000357715 -0.000336979 3 6 0.000141400 0.000160157 0.000195488 4 6 0.000024335 0.000083704 0.000164087 5 6 0.000024331 -0.000083697 0.000164112 6 6 0.000141416 -0.000160155 0.000195516 7 6 0.002755198 -0.002284018 -0.003676762 8 6 0.002755085 0.002283888 -0.003676612 9 1 0.000020849 0.000013889 0.000035857 10 1 0.000002399 -0.000010721 0.000024794 11 1 0.000002394 0.000010723 0.000024798 12 1 0.000020849 -0.000013892 0.000035862 13 1 0.000011631 -0.000082179 0.000244986 14 1 0.000011603 0.000082158 0.000244958 15 16 -0.006248515 0.000000327 0.006828179 16 8 0.000338085 -0.000000100 0.001652677 17 8 -0.000712516 -0.000000018 -0.000608583 18 1 0.000408187 -0.000217297 -0.000587686 19 1 0.000408165 0.000217252 -0.000587679 ------------------------------------------------------------------- Cartesian Forces: Max 0.006828179 RMS 0.001589577 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003100 at pt 14 Maximum DWI gradient std dev = 0.030150139 at pt 12 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.48847 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695174 -0.736695 -0.670344 2 6 0 0.695176 0.736694 -0.670347 3 6 0 1.848324 1.415245 -0.075617 4 6 0 2.895703 0.726583 0.427622 5 6 0 2.895702 -0.726588 0.427623 6 6 0 1.848320 -1.415249 -0.075613 7 6 0 -0.406648 -1.438096 -1.049822 8 6 0 -0.406643 1.438098 -1.049827 9 1 0 1.830050 2.505297 -0.074966 10 1 0 3.763953 1.230753 0.850877 11 1 0 3.763950 -1.230760 0.850878 12 1 0 1.830043 -2.505300 -0.074961 13 1 0 -1.151671 -1.088954 -1.757609 14 1 0 -1.151669 1.088955 -1.757611 15 16 0 -1.792561 -0.000001 0.377942 16 8 0 -1.375411 0.000012 1.733378 17 8 0 -3.088248 -0.000004 -0.205613 18 1 0 -0.509904 -2.497326 -0.846074 19 1 0 -0.509895 2.497328 -0.846083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473389 0.000000 3 C 2.512828 1.464201 0.000000 4 C 2.861650 2.459259 1.350744 0.000000 5 C 2.459259 2.861650 2.436740 1.453171 0.000000 6 C 1.464201 2.512828 2.830494 2.436740 1.350744 7 C 1.360139 2.467333 3.765041 4.215946 3.687085 8 C 2.467333 1.360139 2.456519 3.687086 4.215946 9 H 3.486106 2.184119 1.090205 2.133550 3.439955 10 H 3.949984 3.460579 2.135898 1.089583 2.182703 11 H 3.460579 3.949984 3.395491 2.182703 1.089583 12 H 2.184119 3.486106 3.920588 3.439955 2.133550 13 H 2.171881 2.815311 4.254419 4.944962 4.613868 14 H 2.815311 2.171881 3.454783 4.613868 4.944962 15 S 2.798294 2.798297 3.932516 4.744493 4.744492 16 O 3.256984 3.256981 3.958259 4.524966 4.524969 17 O 3.882392 3.882396 5.137078 6.061071 6.061069 18 H 2.140774 3.455717 4.632824 4.859429 4.044251 19 H 3.455717 2.140774 2.706607 4.044251 4.859429 6 7 8 9 10 6 C 0.000000 7 C 2.456519 0.000000 8 C 3.765041 2.876194 0.000000 9 H 3.920588 4.637188 2.663093 0.000000 10 H 3.395491 5.303709 4.587978 2.494319 0.000000 11 H 2.135898 4.587978 5.303709 4.307584 2.461513 12 H 1.090205 2.663093 4.637188 5.010597 4.307584 13 H 3.454783 1.085321 2.728005 4.963929 6.028980 14 H 4.254419 2.728004 1.085321 3.705127 5.566656 15 S 3.932512 2.455073 2.455081 4.427748 5.710803 16 O 3.958264 3.279156 3.279151 4.452139 5.357853 17 O 5.137073 3.157812 3.157822 5.521164 7.041562 18 H 2.706607 1.083578 3.942047 5.576399 5.919803 19 H 4.632824 3.942047 1.083578 2.463743 4.769661 11 12 13 14 15 11 H 0.000000 12 H 2.494319 0.000000 13 H 5.566655 3.705126 0.000000 14 H 6.028980 4.963928 2.177908 0.000000 15 S 5.710801 4.427743 2.481358 2.481361 0.000000 16 O 5.357857 4.452147 3.663727 3.663722 1.418175 17 O 7.041559 5.521156 2.710135 2.710141 1.421035 18 H 4.769661 2.463743 1.796183 3.755552 3.062688 19 H 5.919803 5.576399 3.755552 1.796183 3.062698 16 17 18 19 16 O 0.000000 17 O 2.587180 0.000000 18 H 3.693152 3.646185 0.000000 19 H 3.693146 3.646200 4.994654 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9592901 0.6951093 0.6502207 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7976710235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000300 0.000000 -0.000326 Rot= 1.000000 0.000000 0.000025 0.000000 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) = 0.238017535253E-02 A.U. after 13 cycles NFock= 12 Conv=0.95D-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=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081057 -0.000411758 -0.000429499 2 6 -0.000081074 0.000411717 -0.000429476 3 6 0.000208533 0.000147274 0.000221224 4 6 0.000027840 0.000103875 0.000216535 5 6 0.000027839 -0.000103858 0.000216561 6 6 0.000208550 -0.000147278 0.000221245 7 6 0.003402760 -0.002601369 -0.004500473 8 6 0.003402652 0.002601235 -0.004500359 9 1 0.000022960 0.000012952 0.000043103 10 1 0.000000781 -0.000010507 0.000036472 11 1 0.000000782 0.000010509 0.000036477 12 1 0.000022962 -0.000012951 0.000043107 13 1 0.000007610 -0.000089769 0.000217873 14 1 0.000007605 0.000089755 0.000217869 15 16 -0.007668726 0.000000268 0.008437987 16 8 0.000336818 -0.000000074 0.002128387 17 8 -0.000876281 -0.000000012 -0.000698037 18 1 0.000514730 -0.000253001 -0.000739505 19 1 0.000514715 0.000252991 -0.000739491 ------------------------------------------------------------------- Cartesian Forces: Max 0.008437987 RMS 0.001946848 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002223 at pt 67 Maximum DWI gradient std dev = 0.016375812 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.73272 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694543 -0.738197 -0.671801 2 6 0 0.694545 0.738196 -0.671803 3 6 0 1.849189 1.415581 -0.074869 4 6 0 2.895681 0.727071 0.428253 5 6 0 2.895679 -0.727077 0.428254 6 6 0 1.849185 -1.415585 -0.074865 7 6 0 -0.395807 -1.445493 -1.063238 8 6 0 -0.395802 1.445494 -1.063242 9 1 0 1.830789 2.505694 -0.073493 10 1 0 3.763985 1.230484 0.852290 11 1 0 3.763982 -1.230491 0.852292 12 1 0 1.830782 -2.505698 -0.073488 13 1 0 -1.154318 -1.089965 -1.752671 14 1 0 -1.154316 1.089966 -1.752672 15 16 0 -1.801201 0.000000 0.387497 16 8 0 -1.374760 0.000012 1.738314 17 8 0 -3.090267 -0.000004 -0.207131 18 1 0 -0.491704 -2.507590 -0.871919 19 1 0 -0.491696 2.507592 -0.871928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476393 0.000000 3 C 2.515611 1.465736 0.000000 4 C 2.863938 2.460741 1.349934 0.000000 5 C 2.460741 2.863938 2.437059 1.454148 0.000000 6 C 1.465736 2.515611 2.831166 2.437059 1.349934 7 C 1.357333 2.471960 3.768637 4.216453 3.684366 8 C 2.471960 1.357333 2.453113 3.684366 4.216453 9 H 3.488819 2.184737 1.090269 2.132895 3.440429 10 H 3.952219 3.462177 2.135493 1.089580 2.183073 11 H 3.462177 3.952219 3.395255 2.183073 1.089580 12 H 2.184737 3.488820 3.921322 3.440429 2.132895 13 H 2.170324 2.815802 4.256035 4.945760 4.614174 14 H 2.815802 2.170324 3.455733 4.614174 4.945760 15 S 2.809943 2.809946 3.942461 4.752998 4.752997 16 O 3.261229 3.261227 3.960469 4.525654 4.525656 17 O 3.884023 3.884026 5.140000 6.063326 6.063324 18 H 2.139622 3.461555 4.637493 4.860850 4.041664 19 H 3.461555 2.139622 2.703245 4.041664 4.860850 6 7 8 9 10 6 C 0.000000 7 C 2.453112 0.000000 8 C 3.768637 2.890987 0.000000 9 H 3.921322 4.642112 2.657318 0.000000 10 H 3.395255 5.304146 4.584684 2.494089 0.000000 11 H 2.135493 4.584683 5.304147 4.307365 2.460975 12 H 1.090269 2.657318 4.642112 5.011392 4.307365 13 H 3.455732 1.084923 2.734815 4.965810 6.029926 14 H 4.256035 2.734814 1.084922 3.706047 5.567338 15 S 3.942457 2.483790 2.483796 4.436482 5.718515 16 O 3.960473 3.300988 3.300984 4.453834 5.357779 17 O 5.139994 3.175291 3.175300 5.523874 7.043951 18 H 2.703245 1.083443 3.958873 5.582516 5.920894 19 H 4.637494 3.958873 1.083443 2.455899 4.766000 11 12 13 14 15 11 H 0.000000 12 H 2.494089 0.000000 13 H 5.567338 3.706046 0.000000 14 H 6.029926 4.965810 2.179931 0.000000 15 S 5.718514 4.436477 2.487327 2.487330 0.000000 16 O 5.357783 4.453841 3.663825 3.663820 1.416531 17 O 7.043948 5.523865 2.706401 2.706407 1.419603 18 H 4.766000 2.455899 1.795673 3.762604 3.096598 19 H 5.920895 5.582516 3.762605 1.795673 3.096607 16 17 18 19 16 O 0.000000 17 O 2.593785 0.000000 18 H 3.725745 3.671847 0.000000 19 H 3.725738 3.671861 5.015183 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9442793 0.6929142 0.6487658 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4829622764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000343 0.000000 -0.000387 Rot= 1.000000 0.000000 0.000034 0.000000 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) = 0.146209423218E-02 A.U. after 13 cycles NFock= 12 Conv=0.77D-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=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.09D-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 -0.000048662 -0.000396875 -0.000487332 2 6 -0.000048678 0.000396834 -0.000487314 3 6 0.000241518 0.000113917 0.000211546 4 6 0.000040121 0.000096487 0.000264042 5 6 0.000040124 -0.000096469 0.000264066 6 6 0.000241536 -0.000113923 0.000211566 7 6 0.003696937 -0.002621177 -0.004948818 8 6 0.003696849 0.002621062 -0.004948712 9 1 0.000022646 0.000010055 0.000046225 10 1 -0.000001737 -0.000009261 0.000046641 11 1 -0.000001738 0.000009264 0.000046647 12 1 0.000022649 -0.000010055 0.000046229 13 1 0.000020974 -0.000096674 0.000166441 14 1 0.000020972 0.000096666 0.000166438 15 16 -0.008399125 0.000000223 0.009317714 16 8 0.000257437 -0.000000057 0.002441371 17 8 -0.000956289 -0.000000006 -0.000692299 18 1 0.000577239 -0.000255151 -0.000832231 19 1 0.000577227 0.000255140 -0.000832218 ------------------------------------------------------------------- Cartesian Forces: Max 0.009317714 RMS 0.002128732 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001576 at pt 45 Maximum DWI gradient std dev = 0.011091658 at pt 24 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.97699 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694215 -0.739433 -0.673275 2 6 0 0.694217 0.739432 -0.673277 3 6 0 1.850019 1.415810 -0.074238 4 6 0 2.895722 0.727452 0.428985 5 6 0 2.895720 -0.727457 0.428987 6 6 0 1.850015 -1.415813 -0.074235 7 6 0 -0.385215 -1.452305 -1.076861 8 6 0 -0.385211 1.452306 -1.076866 9 1 0 1.831471 2.505971 -0.072032 10 1 0 3.763919 1.230263 0.853932 11 1 0 3.763916 -1.230270 0.853934 12 1 0 1.831464 -2.505974 -0.072026 13 1 0 -1.155703 -1.091415 -1.749403 14 1 0 -1.155701 1.091416 -1.749405 15 16 0 -1.809880 0.000000 0.397181 16 8 0 -1.374364 0.000012 1.743501 17 8 0 -3.092282 -0.000004 -0.208488 18 1 0 -0.472997 -2.517272 -0.898769 19 1 0 -0.472990 2.517273 -0.898778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478865 0.000000 3 C 2.517896 1.467042 0.000000 4 C 2.865897 2.462062 1.349283 0.000000 5 C 2.462062 2.865897 2.437277 1.454910 0.000000 6 C 1.467042 2.517896 2.831622 2.437277 1.349283 7 C 1.355079 2.476241 3.771951 4.217045 3.682054 8 C 2.476240 1.355079 2.450071 3.682054 4.217045 9 H 3.491059 2.185293 1.090322 2.132317 3.440742 10 H 3.954130 3.463575 2.135167 1.089570 2.183350 11 H 3.463575 3.954131 3.395031 2.183350 1.089570 12 H 2.185293 3.491059 3.921828 3.440742 2.132317 13 H 2.168903 2.816426 4.257549 4.946484 4.614312 14 H 2.816425 2.168903 3.456265 4.614313 4.946484 15 S 2.821902 2.821904 3.952419 4.761606 4.761605 16 O 3.265976 3.265973 3.962992 4.526672 4.526674 17 O 3.885916 3.885920 5.142849 6.065621 6.065619 18 H 2.138677 3.466894 4.641701 4.862040 4.039137 19 H 3.466894 2.138677 2.699900 4.039138 4.862041 6 7 8 9 10 6 C 0.000000 7 C 2.450071 0.000000 8 C 3.771951 2.904612 0.000000 9 H 3.921828 4.646648 2.652090 0.000000 10 H 3.395031 5.304663 4.581764 2.493831 0.000000 11 H 2.135167 4.581764 5.304663 4.307116 2.460533 12 H 1.090322 2.652090 4.646648 5.011945 4.307116 13 H 3.456265 1.084530 2.741621 4.967693 6.030773 14 H 4.257548 2.741620 1.084530 3.706446 5.567701 15 S 3.952416 2.512302 2.512308 4.445165 5.726203 16 O 3.962996 3.322963 3.322958 4.455712 5.357872 17 O 5.142844 3.192407 3.192416 5.526471 7.046260 18 H 2.699899 1.083317 3.974540 5.588116 5.921776 19 H 4.641701 3.974540 1.083317 2.448301 4.762329 11 12 13 14 15 11 H 0.000000 12 H 2.493831 0.000000 13 H 5.567701 3.706446 0.000000 14 H 6.030773 4.967693 2.182831 0.000000 15 S 5.726202 4.445161 2.495388 2.495390 0.000000 16 O 5.357876 4.455720 3.665979 3.665974 1.415009 17 O 7.046257 5.526462 2.704799 2.704805 1.418235 18 H 4.762329 2.448301 1.795197 3.769919 3.131038 19 H 5.921777 5.588116 3.769920 1.795197 3.131046 16 17 18 19 16 O 0.000000 17 O 2.600289 0.000000 18 H 3.759091 3.697807 0.000000 19 H 3.759084 3.697821 5.034545 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295162 0.6906349 0.6473337 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1672644554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000042 0.000000 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) = 0.493135680529E-03 A.U. after 13 cycles NFock= 12 Conv=0.66D-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=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.96D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.26D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-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 0.000016978 -0.000349911 -0.000533115 2 6 0.000016962 0.000349872 -0.000533095 3 6 0.000255215 0.000074664 0.000185818 4 6 0.000053368 0.000078823 0.000306063 5 6 0.000053369 -0.000078804 0.000306088 6 6 0.000255237 -0.000074670 0.000185836 7 6 0.003762079 -0.002451444 -0.005135896 8 6 0.003762005 0.002451345 -0.005135802 9 1 0.000021149 0.000006563 0.000046266 10 1 -0.000004505 -0.000007571 0.000055061 11 1 -0.000004505 0.000007574 0.000055066 12 1 0.000021152 -0.000006563 0.000046270 13 1 0.000042396 -0.000097599 0.000107321 14 1 0.000042394 0.000097594 0.000107320 15 16 -0.008638844 0.000000184 0.009674526 16 8 0.000121202 -0.000000043 0.002631759 17 8 -0.000979517 -0.000000001 -0.000618168 18 1 0.000601938 -0.000234616 -0.000875665 19 1 0.000601927 0.000234605 -0.000875653 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674526 RMS 0.002189457 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001111 at pt 45 Maximum DWI gradient std dev = 0.008584400 at pt 71 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.22126 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694185 -0.740445 -0.674833 2 6 0 0.694187 0.740444 -0.674835 3 6 0 1.850834 1.415941 -0.073708 4 6 0 2.895813 0.727749 0.429829 5 6 0 2.895811 -0.727754 0.429831 6 6 0 1.850830 -1.415944 -0.073704 7 6 0 -0.374829 -1.458471 -1.090702 8 6 0 -0.374824 1.458471 -1.090706 9 1 0 1.832104 2.506140 -0.070601 10 1 0 3.763757 1.230089 0.855812 11 1 0 3.763754 -1.230095 0.855814 12 1 0 1.832097 -2.506143 -0.070595 13 1 0 -1.155929 -1.093034 -1.747756 14 1 0 -1.155927 1.093035 -1.747758 15 16 0 -1.818576 0.000000 0.406985 16 8 0 -1.374287 0.000012 1.748950 17 8 0 -3.094294 -0.000004 -0.209640 18 1 0 -0.454060 -2.526190 -0.926350 19 1 0 -0.454052 2.526191 -0.926358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480889 0.000000 3 C 2.519759 1.468156 0.000000 4 C 2.867584 2.463250 1.348755 0.000000 5 C 2.463250 2.867584 2.437407 1.455503 0.000000 6 C 1.468156 2.519760 2.831885 2.437407 1.348755 7 C 1.353255 2.480114 3.774929 4.217661 3.680088 8 C 2.480114 1.353255 2.447376 3.680089 4.217662 9 H 3.492888 2.185780 1.090364 2.131803 3.440926 10 H 3.955774 3.464807 2.134905 1.089556 2.183560 11 H 3.464807 3.955774 3.394816 2.183560 1.089556 12 H 2.185780 3.492888 3.922130 3.440926 2.131803 13 H 2.167581 2.817043 4.258875 4.947094 4.614316 14 H 2.817043 2.167581 3.456490 4.614316 4.947094 15 S 2.834176 2.834179 3.962388 4.770283 4.770282 16 O 3.271326 3.271323 3.965897 4.528072 4.528074 17 O 3.888088 3.888092 5.145646 6.067943 6.067941 18 H 2.137899 3.471689 4.645420 4.863022 4.036735 19 H 3.471689 2.137899 2.696696 4.036736 4.863023 6 7 8 9 10 6 C 0.000000 7 C 2.447376 0.000000 8 C 3.774930 2.916942 0.000000 9 H 3.922130 4.650730 2.647405 0.000000 10 H 3.394816 5.305201 4.579186 2.493558 0.000000 11 H 2.134905 4.579185 5.305201 4.306851 2.460184 12 H 1.090364 2.647405 4.650730 5.012283 4.306851 13 H 3.456490 1.084150 2.748094 4.969431 6.031482 14 H 4.258875 2.748093 1.084150 3.706487 5.567822 15 S 3.962385 2.540593 2.540598 4.453795 5.733847 16 O 3.965902 3.345102 3.345097 4.457845 5.358197 17 O 5.145640 3.209188 3.209197 5.528968 7.048487 18 H 2.696695 1.083195 3.988836 5.593138 5.922474 19 H 4.645420 3.988836 1.083195 2.441154 4.758773 11 12 13 14 15 11 H 0.000000 12 H 2.493558 0.000000 13 H 5.567822 3.706487 0.000000 14 H 6.031482 4.969430 2.186069 0.000000 15 S 5.733845 4.453790 2.505341 2.505343 0.000000 16 O 5.358201 4.457853 3.670066 3.670060 1.413598 17 O 7.048484 5.528959 2.705139 2.705145 1.416928 18 H 4.758773 2.441153 1.794788 3.777051 3.165647 19 H 5.922475 5.593138 3.777051 1.794788 3.165655 16 17 18 19 16 O 0.000000 17 O 2.606626 0.000000 18 H 3.792854 3.723724 0.000000 19 H 3.792846 3.723738 5.052380 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150172 0.6882713 0.6459281 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8516886286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000048 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) = -0.481282315263E-03 A.U. after 13 cycles NFock= 12 Conv=0.50D-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=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.67D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-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 0.000099433 -0.000293296 -0.000579355 2 6 0.000099419 0.000293258 -0.000579338 3 6 0.000259112 0.000038540 0.000154527 4 6 0.000063088 0.000059806 0.000342670 5 6 0.000063090 -0.000059788 0.000342692 6 6 0.000259132 -0.000038546 0.000154543 7 6 0.003681497 -0.002168808 -0.005139634 8 6 0.003681435 0.002168723 -0.005139550 9 1 0.000019185 0.000003305 0.000044237 10 1 -0.000007262 -0.000005825 0.000061915 11 1 -0.000007262 0.000005828 0.000061920 12 1 0.000019188 -0.000003305 0.000044241 13 1 0.000065129 -0.000090637 0.000048617 14 1 0.000065127 0.000090631 0.000048616 15 16 -0.008533520 0.000000153 0.009660124 16 8 -0.000053424 -0.000000033 0.002730727 17 8 -0.000965908 0.000000003 -0.000497765 18 1 0.000596275 -0.000200406 -0.000879599 19 1 0.000596266 0.000200397 -0.000879588 ------------------------------------------------------------------- Cartesian Forces: Max 0.009660124 RMS 0.002167555 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001835747 Current lowest Hessian eigenvalue = 0.0000546912 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000778 at pt 45 Maximum DWI gradient std dev = 0.007306402 at pt 71 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.46553 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694466 -0.741269 -0.676544 2 6 0 0.694468 0.741267 -0.676546 3 6 0 1.851649 1.415991 -0.073266 4 6 0 2.895940 0.727980 0.430797 5 6 0 2.895938 -0.727985 0.430798 6 6 0 1.851646 -1.415995 -0.073263 7 6 0 -0.364616 -1.463936 -1.104767 8 6 0 -0.364612 1.463936 -1.104772 9 1 0 1.832695 2.506218 -0.069212 10 1 0 3.763495 1.229957 0.857948 11 1 0 3.763492 -1.229963 0.857950 12 1 0 1.832688 -2.506221 -0.069207 13 1 0 -1.155076 -1.094572 -1.747685 14 1 0 -1.155074 1.094572 -1.747686 15 16 0 -1.827264 0.000000 0.416897 16 8 0 -1.374597 0.000012 1.754676 17 8 0 -3.096306 -0.000004 -0.210541 18 1 0 -0.435166 -2.534200 -0.954394 19 1 0 -0.435158 2.534201 -0.954401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482536 0.000000 3 C 2.521268 1.469105 0.000000 4 C 2.869038 2.464318 1.348325 0.000000 5 C 2.464318 2.869039 2.437468 1.455965 0.000000 6 C 1.469105 2.521268 2.831986 2.437468 1.348325 7 C 1.351768 2.483537 3.777540 4.218255 3.678423 8 C 2.483536 1.351768 2.445019 3.678423 4.218255 9 H 3.494365 2.186199 1.090399 2.131345 3.441012 10 H 3.957188 3.465894 2.134695 1.089538 2.183724 11 H 3.465894 3.957188 3.394611 2.183724 1.089538 12 H 2.186199 3.494366 3.922261 3.441012 2.131345 13 H 2.166326 2.817527 4.259930 4.947545 4.614205 14 H 2.817526 2.166326 3.456498 4.614205 4.947545 15 S 2.846790 2.846792 3.972366 4.778995 4.778994 16 O 3.277400 3.277397 3.969262 4.529909 4.529912 17 O 3.890576 3.890580 5.148413 6.070279 6.070277 18 H 2.137257 3.475911 4.648647 4.863829 4.034528 19 H 3.475911 2.137257 2.693749 4.034528 4.863829 6 7 8 9 10 6 C 0.000000 7 C 2.445018 0.000000 8 C 3.777540 2.927872 0.000000 9 H 3.922261 4.654318 2.643273 0.000000 10 H 3.394611 5.305715 4.576929 2.493283 0.000000 11 H 2.134695 4.576929 5.305715 4.306584 2.459920 12 H 1.090399 2.643272 4.654318 5.012440 4.306584 13 H 3.456498 1.083790 2.753931 4.970889 6.032006 14 H 4.259930 2.753930 1.083790 3.706316 5.567763 15 S 3.972363 2.568640 2.568645 4.462368 5.741420 16 O 3.969267 3.367436 3.367430 4.460310 5.358813 17 O 5.148408 3.225658 3.225667 5.531381 7.050628 18 H 2.693748 1.083076 4.001585 5.597549 5.923024 19 H 4.648647 4.001585 1.083076 2.434646 4.755455 11 12 13 14 15 11 H 0.000000 12 H 2.493283 0.000000 13 H 5.567762 3.706316 0.000000 14 H 6.032006 4.970888 2.189144 0.000000 15 S 5.741419 4.462364 2.517010 2.517012 0.000000 16 O 5.358817 4.460318 3.675981 3.675976 1.412289 17 O 7.050625 5.531373 2.707262 2.707267 1.415679 18 H 4.755455 2.434646 1.794466 3.783592 3.200085 19 H 5.923024 5.597549 3.783592 1.794466 3.200092 16 17 18 19 16 O 0.000000 17 O 2.612731 0.000000 18 H 3.826724 3.749284 0.000000 19 H 3.826716 3.749297 5.068400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9007866 0.6858222 0.6445508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5368905433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 0.000054 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) = -0.143065029874E-02 A.U. after 13 cycles NFock= 12 Conv=0.43D-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=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.16D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-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 0.000190162 -0.000238119 -0.000631169 2 6 0.000190149 0.000238083 -0.000631154 3 6 0.000258537 0.000010407 0.000122206 4 6 0.000067229 0.000043116 0.000374433 5 6 0.000067231 -0.000043099 0.000374452 6 6 0.000258556 -0.000010413 0.000122220 7 6 0.003508744 -0.001828037 -0.005014927 8 6 0.003508691 0.001827963 -0.005014854 9 1 0.000017158 0.000000719 0.000040928 10 1 -0.000009963 -0.000004267 0.000067577 11 1 -0.000009963 0.000004270 0.000067582 12 1 0.000017160 -0.000000719 0.000040931 13 1 0.000085843 -0.000076570 -0.000005345 14 1 0.000085841 0.000076565 -0.000005345 15 16 -0.008190025 0.000000129 0.009385531 16 8 -0.000250674 -0.000000026 0.002762753 17 8 -0.000930083 0.000000005 -0.000348984 18 1 0.000567708 -0.000159800 -0.000853423 19 1 0.000567700 0.000159793 -0.000853413 ------------------------------------------------------------------- Cartesian Forces: Max 0.009385531 RMS 0.002090422 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000539 at pt 45 Maximum DWI gradient std dev = 0.006531268 at pt 71 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70980 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695083 -0.741936 -0.678481 2 6 0 0.695085 0.741934 -0.678483 3 6 0 1.852482 1.415981 -0.072907 4 6 0 2.896086 0.728160 0.431904 5 6 0 2.896084 -0.728165 0.431906 6 6 0 1.852478 -1.415984 -0.072903 7 6 0 -0.354560 -1.468656 -1.119058 8 6 0 -0.354556 1.468656 -1.119062 9 1 0 1.833256 2.506227 -0.067877 10 1 0 3.763124 1.229861 0.860374 11 1 0 3.763121 -1.229868 0.860376 12 1 0 1.833249 -2.506230 -0.067871 13 1 0 -1.153204 -1.095803 -1.749154 14 1 0 -1.153202 1.095803 -1.749155 15 16 0 -1.835916 0.000000 0.426902 16 8 0 -1.375367 0.000012 1.760702 17 8 0 -3.098326 -0.000004 -0.211146 18 1 0 -0.416580 -2.541193 -0.982640 19 1 0 -0.416573 2.541194 -0.982647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483870 0.000000 3 C 2.522479 1.469909 0.000000 4 C 2.870288 2.465270 1.347976 0.000000 5 C 2.465270 2.870288 2.437479 1.456325 0.000000 6 C 1.469908 2.522479 2.831965 2.437479 1.347976 7 C 1.350549 2.486477 3.779762 4.218790 3.677024 8 C 2.486477 1.350549 2.442997 3.677024 4.218790 9 H 3.495545 2.186550 1.090427 2.130941 3.441029 10 H 3.958400 3.466846 2.134527 1.089516 2.183852 11 H 3.466846 3.958401 3.394418 2.183852 1.089516 12 H 2.186550 3.495545 3.922262 3.441029 2.130941 13 H 2.165116 2.817762 4.260635 4.947788 4.613991 14 H 2.817762 2.165116 3.456365 4.613991 4.947788 15 S 2.859772 2.859774 3.982348 4.787701 4.787700 16 O 3.284335 3.284332 3.973172 4.532241 4.532243 17 O 3.893432 3.893436 5.151178 6.072620 6.072618 18 H 2.136735 3.479545 4.651396 4.864500 4.032586 19 H 3.479545 2.136735 2.691160 4.032587 4.864500 6 7 8 9 10 6 C 0.000000 7 C 2.442997 0.000000 8 C 3.779762 2.937312 0.000000 9 H 3.922262 4.657383 2.639710 0.000000 10 H 3.394418 5.306173 4.574985 2.493020 0.000000 11 H 2.134527 4.574984 5.306173 4.306325 2.459729 12 H 1.090427 2.639709 4.657383 5.012457 4.306325 13 H 3.456365 1.083453 2.758859 4.971947 6.032299 14 H 4.260635 2.758859 1.083453 3.706065 5.567573 15 S 3.982345 2.596413 2.596417 4.470884 5.748888 16 O 3.973177 3.389993 3.389987 4.463191 5.359777 17 O 5.151173 3.241835 3.241843 5.533735 7.052675 18 H 2.691160 1.082955 4.012648 5.601339 5.923468 19 H 4.651396 4.012648 1.082955 2.428942 4.752493 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 5.567573 3.706065 0.000000 14 H 6.032299 4.971946 2.191607 0.000000 15 S 5.748887 4.470880 2.530237 2.530239 0.000000 16 O 5.359781 4.463198 3.683647 3.683641 1.411074 17 O 7.052672 5.533727 2.711041 2.711047 1.414491 18 H 4.752493 2.428941 1.794243 3.789182 3.234035 19 H 5.923469 5.601339 3.789183 1.794243 3.234041 16 17 18 19 16 O 0.000000 17 O 2.618544 0.000000 18 H 3.860429 3.774203 0.000000 19 H 3.860421 3.774215 5.082387 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868210 0.6832856 0.6432023 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2231956830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 0.000060 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) = -0.233520110299E-02 A.U. after 13 cycles NFock= 12 Conv=0.33D-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=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-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 0.000283618 -0.000189218 -0.000689125 2 6 0.000283606 0.000189185 -0.000689111 3 6 0.000256522 -0.000007969 0.000090119 4 6 0.000065071 0.000029929 0.000402076 5 6 0.000065073 -0.000029914 0.000402093 6 6 0.000256539 0.000007964 0.000090131 7 6 0.003279719 -0.001468519 -0.004801128 8 6 0.003279672 0.001468455 -0.004801065 9 1 0.000015333 -0.000001043 0.000036840 10 1 -0.000012684 -0.000003031 0.000072438 11 1 -0.000012684 0.000003034 0.000072442 12 1 0.000015335 0.000001043 0.000036843 13 1 0.000102906 -0.000057336 -0.000052331 14 1 0.000102905 0.000057333 -0.000052331 15 16 -0.007687547 0.000000105 0.008932754 16 8 -0.000457344 -0.000000019 0.002746614 17 8 -0.000882489 0.000000008 -0.000186065 18 1 0.000523229 -0.000118323 -0.000805603 19 1 0.000523222 0.000118316 -0.000805593 ------------------------------------------------------------------- Cartesian Forces: Max 0.008932754 RMS 0.001977817 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000366 at pt 45 Maximum DWI gradient std dev = 0.006030003 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.95406 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696071 -0.742470 -0.680720 2 6 0 0.696073 0.742469 -0.680721 3 6 0 1.853350 1.415931 -0.072631 4 6 0 2.896234 0.728302 0.433171 5 6 0 2.896232 -0.728307 0.433173 6 6 0 1.853346 -1.415935 -0.072628 7 6 0 -0.344658 -1.472596 -1.133564 8 6 0 -0.344654 1.472596 -1.133567 9 1 0 1.833799 2.506188 -0.066607 10 1 0 3.762625 1.229794 0.863134 11 1 0 3.762622 -1.229800 0.863137 12 1 0 1.833792 -2.506191 -0.066601 13 1 0 -1.150363 -1.096533 -1.752127 14 1 0 -1.150361 1.096533 -1.752129 15 16 0 -1.844500 0.000000 0.436979 16 8 0 -1.376670 0.000012 1.767050 17 8 0 -3.100364 -0.000004 -0.211407 18 1 0 -0.398552 -2.547098 -1.010836 19 1 0 -0.398545 2.547098 -1.010843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484939 0.000000 3 C 2.523443 1.470583 0.000000 4 C 2.871349 2.466104 1.347694 0.000000 5 C 2.466104 2.871349 2.437458 1.456609 0.000000 6 C 1.470583 2.523443 2.831866 2.437458 1.347694 7 C 1.349543 2.488915 3.781588 4.219240 3.675867 8 C 2.488915 1.349543 2.441315 3.675867 4.219241 9 H 3.496475 2.186838 1.090448 2.130592 3.441003 10 H 3.959427 3.467668 2.134394 1.089493 2.183956 11 H 3.467668 3.959428 3.394242 2.183956 1.089493 12 H 2.186838 3.496475 3.922176 3.441003 2.130592 13 H 2.163930 2.817652 4.260924 4.947777 4.613682 14 H 2.817652 2.163930 3.456154 4.613682 4.947777 15 S 2.873154 2.873156 3.992325 4.796353 4.796352 16 O 3.292281 3.292278 3.977724 4.535124 4.535127 17 O 3.896720 3.896724 5.153971 6.074957 6.074955 18 H 2.136318 3.482589 4.653696 4.865081 4.030975 19 H 3.482589 2.136318 2.689016 4.030976 4.865082 6 7 8 9 10 6 C 0.000000 7 C 2.441314 0.000000 8 C 3.781588 2.945191 0.000000 9 H 3.922176 4.659913 2.636736 0.000000 10 H 3.394242 5.306551 4.573348 2.492784 0.000000 11 H 2.134394 4.573348 5.306551 4.306087 2.459594 12 H 1.090448 2.636735 4.659913 5.012378 4.306087 13 H 3.456154 1.083145 2.762645 4.972504 6.032316 14 H 4.260924 2.762644 1.083145 3.705849 5.567296 15 S 3.992323 2.623866 2.623870 4.479337 5.756202 16 O 3.977728 3.412797 3.412791 4.466579 5.361137 17 O 5.153966 3.257732 3.257740 5.536057 7.054620 18 H 2.689016 1.082830 4.021928 5.604521 5.923856 19 H 4.653697 4.021928 1.082830 2.424173 4.749991 11 12 13 14 15 11 H 0.000000 12 H 2.492784 0.000000 13 H 5.567296 3.705849 0.000000 14 H 6.032316 4.972504 2.193067 0.000000 15 S 5.756200 4.479333 2.544877 2.544879 0.000000 16 O 5.361140 4.466587 3.692998 3.692993 1.409948 17 O 7.054617 5.536049 2.716376 2.716382 1.413364 18 H 4.749991 2.424173 1.794121 3.793518 3.267208 19 H 5.923856 5.604521 3.793519 1.794121 3.267213 16 17 18 19 16 O 0.000000 17 O 2.624007 0.000000 18 H 3.893730 3.798232 0.000000 19 H 3.893722 3.798244 5.094196 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731125 0.6806609 0.6418825 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9107066482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000437 0.000000 -0.000586 Rot= 1.000000 0.000000 0.000065 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) = -0.318307768458E-02 A.U. after 12 cycles NFock= 11 Conv=0.99D-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=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.40D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-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 0.000375118 -0.000148178 -0.000750946 2 6 0.000375106 0.000148148 -0.000750933 3 6 0.000254799 -0.000017009 0.000057848 4 6 0.000056667 0.000020283 0.000426306 5 6 0.000056669 -0.000020270 0.000426322 6 6 0.000254813 0.000017004 0.000057858 7 6 0.003019603 -0.001118657 -0.004527442 8 6 0.003019564 0.001118603 -0.004527389 9 1 0.000013885 -0.000002001 0.000032190 10 1 -0.000015519 -0.000002155 0.000076801 11 1 -0.000015519 0.000002157 0.000076804 12 1 0.000013886 0.000002001 0.000032192 13 1 0.000115676 -0.000035387 -0.000091181 14 1 0.000115675 0.000035384 -0.000091179 15 16 -0.007085763 0.000000082 0.008363672 16 8 -0.000662525 -0.000000011 0.002696375 17 8 -0.000830331 0.000000012 -0.000020259 18 1 0.000469101 -0.000079884 -0.000743524 19 1 0.000469095 0.000079878 -0.000743516 ------------------------------------------------------------------- Cartesian Forces: Max 0.008363672 RMS 0.001844251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000240 at pt 45 Maximum DWI gradient std dev = 0.005659941 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.19831 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697466 -0.742895 -0.683334 2 6 0 0.697468 0.742893 -0.683336 3 6 0 1.854270 1.415864 -0.072452 4 6 0 2.896364 0.728415 0.434619 5 6 0 2.896362 -0.728420 0.434621 6 6 0 1.854266 -1.415867 -0.072448 7 6 0 -0.334914 -1.475736 -1.148258 8 6 0 -0.334910 1.475736 -1.148262 9 1 0 1.834343 2.506122 -0.065427 10 1 0 3.761971 1.229746 0.866286 11 1 0 3.761968 -1.229752 0.866289 12 1 0 1.834336 -2.506125 -0.065421 13 1 0 -1.146604 -1.096608 -1.756558 14 1 0 -1.146602 1.096608 -1.756559 15 16 0 -1.852976 0.000000 0.447101 16 8 0 -1.378585 0.000012 1.773745 17 8 0 -3.102432 -0.000004 -0.211277 18 1 0 -0.381303 -2.551883 -1.038738 19 1 0 -0.381296 2.551883 -1.038745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485789 0.000000 3 C 2.524205 1.471142 0.000000 4 C 2.872233 2.466815 1.347467 0.000000 5 C 2.466815 2.872234 2.437424 1.456835 0.000000 6 C 1.471142 2.524206 2.831732 2.437424 1.347467 7 C 1.348710 2.490840 3.783020 4.219590 3.674933 8 C 2.490840 1.348710 2.439971 3.674933 4.219591 9 H 3.497200 2.187069 1.090462 2.130299 3.440958 10 H 3.960281 3.468361 2.134290 1.089470 2.184039 11 H 3.468361 3.960281 3.394088 2.184039 1.089470 12 H 2.187069 3.497200 3.922046 3.440958 2.130299 13 H 2.162757 2.817122 4.260748 4.947480 4.613286 14 H 2.817122 2.162757 3.455919 4.613286 4.947480 15 S 2.886959 2.886961 4.002284 4.804891 4.804890 16 O 3.301384 3.301381 3.983017 4.538614 4.538616 17 O 3.900507 3.900510 5.156825 6.077280 6.077278 18 H 2.135999 3.485055 4.655589 4.865618 4.029751 19 H 3.485055 2.135999 2.687381 4.029751 4.865618 6 7 8 9 10 6 C 0.000000 7 C 2.439971 0.000000 8 C 3.783020 2.951473 0.000000 9 H 3.922046 4.661909 2.634366 0.000000 10 H 3.394088 5.306834 4.572018 2.492584 0.000000 11 H 2.134290 4.572018 5.306834 4.305878 2.459498 12 H 1.090462 2.634366 4.661909 5.012247 4.305878 13 H 3.455919 1.082870 2.765109 4.972488 6.032027 14 H 4.260748 2.765109 1.082870 3.705765 5.566968 15 S 4.002281 2.650940 2.650944 4.487722 5.763299 16 O 3.983022 3.435868 3.435862 4.470575 5.362932 17 O 5.156820 3.273359 3.273366 5.538383 7.056448 18 H 2.687381 1.082699 4.029375 5.607123 5.924234 19 H 4.655589 4.029375 1.082699 2.420433 4.748037 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.566968 3.705764 0.000000 14 H 6.032027 4.972487 2.193217 0.000000 15 S 5.763298 4.487718 2.560786 2.560788 0.000000 16 O 5.362935 4.470583 3.703975 3.703970 1.408911 17 O 7.056445 5.538375 2.723177 2.723183 1.412304 18 H 4.748036 2.420433 1.794095 3.796372 3.299341 19 H 5.924235 5.607123 3.796372 1.794095 3.299346 16 17 18 19 16 O 0.000000 17 O 2.629062 0.000000 18 H 3.926423 3.821168 0.000000 19 H 3.926415 3.821180 5.103766 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596504 0.6779487 0.6405906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5993840341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 0.000070 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) = -0.396828417274E-02 A.U. after 12 cycles NFock= 11 Conv=0.77D-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=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-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 0.000460169 -0.000114927 -0.000812770 2 6 0.000460159 0.000114902 -0.000812758 3 6 0.000254303 -0.000018513 0.000024378 4 6 0.000042540 0.000013778 0.000447648 5 6 0.000042543 -0.000013766 0.000447660 6 6 0.000254315 0.000018507 0.000024388 7 6 0.002746849 -0.000798820 -0.004216179 8 6 0.002746815 0.000798773 -0.004216135 9 1 0.000012953 -0.000002306 0.000026988 10 1 -0.000018547 -0.000001617 0.000080836 11 1 -0.000018548 0.000001619 0.000080839 12 1 0.000012955 0.000002306 0.000026990 13 1 0.000124048 -0.000013164 -0.000121431 14 1 0.000124047 0.000013162 -0.000121431 15 16 -0.006430588 0.000000066 0.007725940 16 8 -0.000857381 -0.000000008 0.002622314 17 8 -0.000778133 0.000000013 0.000139742 18 1 0.000410752 -0.000046947 -0.000673512 19 1 0.000410747 0.000046942 -0.000673506 ------------------------------------------------------------------- Cartesian Forces: Max 0.007725940 RMS 0.001700515 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005331492 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.44256 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699302 -0.743228 -0.686393 2 6 0 0.699304 0.743226 -0.686395 3 6 0 1.855261 1.415799 -0.072388 4 6 0 2.896453 0.728507 0.436274 5 6 0 2.896451 -0.728512 0.436275 6 6 0 1.855258 -1.415802 -0.072385 7 6 0 -0.325340 -1.478082 -1.163100 8 6 0 -0.325337 1.478082 -1.163103 9 1 0 1.834912 2.506049 -0.064376 10 1 0 3.761127 1.229709 0.869895 11 1 0 3.761124 -1.229715 0.869898 12 1 0 1.834906 -2.506052 -0.064370 13 1 0 -1.141988 -1.095927 -1.762374 14 1 0 -1.141987 1.095927 -1.762376 15 16 0 -1.861295 0.000001 0.457232 16 8 0 -1.381183 0.000012 1.780809 17 8 0 -3.104544 -0.000004 -0.210714 18 1 0 -0.365014 -2.555561 -1.066116 19 1 0 -0.365007 2.555561 -1.066122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486454 0.000000 3 C 2.524805 1.471596 0.000000 4 C 2.872952 2.467400 1.347288 0.000000 5 C 2.467400 2.872952 2.437392 1.457019 0.000000 6 C 1.471596 2.524805 2.831600 2.437392 1.347288 7 C 1.348018 2.492259 3.784074 4.219832 3.674206 8 C 2.492259 1.348018 2.438964 3.674206 4.219832 9 H 3.497759 2.187249 1.090470 2.130064 3.440915 10 H 3.960971 3.468929 2.134210 1.089447 2.184107 11 H 3.468929 3.960971 3.393959 2.184107 1.089447 12 H 2.187249 3.497759 3.921912 3.440915 2.130064 13 H 2.161593 2.816128 4.260085 4.946880 4.612813 14 H 2.816128 2.161593 3.455701 4.612813 4.946880 15 S 2.901194 2.901195 4.012203 4.813245 4.813244 16 O 3.311783 3.311780 3.989156 4.542758 4.542760 17 O 3.904856 3.904859 5.159777 6.079579 6.079577 18 H 2.135769 3.486970 4.657125 4.866152 4.028950 19 H 3.486969 2.135769 2.686291 4.028950 4.866152 6 7 8 9 10 6 C 0.000000 7 C 2.438964 0.000000 8 C 3.784074 2.956164 0.000000 9 H 3.921912 4.663388 2.632602 0.000000 10 H 3.393959 5.307016 4.570991 2.492430 0.000000 11 H 2.134210 4.570991 5.307016 4.305705 2.459425 12 H 1.090470 2.632602 4.663388 5.012101 4.305705 13 H 3.455701 1.082630 2.766147 4.971858 6.031415 14 H 4.260085 2.766146 1.082630 3.705884 5.566621 15 S 4.012201 2.677566 2.677569 4.496032 5.770105 16 O 3.989161 3.459214 3.459208 4.475288 5.365191 17 O 5.159772 3.288727 3.288735 5.540753 7.058141 18 H 2.686290 1.082562 4.035003 5.609193 5.924648 19 H 4.657125 4.035003 1.082562 2.417766 4.746686 11 12 13 14 15 11 H 0.000000 12 H 2.492430 0.000000 13 H 5.566621 3.705883 0.000000 14 H 6.031415 4.971857 2.191854 0.000000 15 S 5.770104 4.496028 2.577811 2.577812 0.000000 16 O 5.365195 4.475296 3.716510 3.716504 1.407965 17 O 7.058138 5.540745 2.731359 2.731364 1.411318 18 H 4.746686 2.417766 1.794156 3.797608 3.330216 19 H 5.924648 5.609193 3.797608 1.794156 3.330221 16 17 18 19 16 O 0.000000 17 O 2.633654 0.000000 18 H 3.958350 3.842865 0.000000 19 H 3.958341 3.842876 5.111121 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464215 0.6751529 0.6393251 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2891099811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 0.000074 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) = -0.468913059387E-02 A.U. after 12 cycles NFock= 11 Conv=0.64D-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=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.65D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.91D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-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 0.000534659 -0.000088677 -0.000870051 2 6 0.000534650 0.000088653 -0.000870040 3 6 0.000255319 -0.000014956 -0.000011282 4 6 0.000023633 0.000009713 0.000466377 5 6 0.000023634 -0.000009703 0.000466387 6 6 0.000255331 0.000014952 -0.000011275 7 6 0.002475216 -0.000522762 -0.003885009 8 6 0.002475186 0.000522722 -0.003884972 9 1 0.000012645 -0.000002144 0.000021148 10 1 -0.000021797 -0.000001357 0.000084573 11 1 -0.000021797 0.000001359 0.000084575 12 1 0.000012647 0.000002144 0.000021150 13 1 0.000128256 0.000007143 -0.000143133 14 1 0.000128254 -0.000007146 -0.000143132 15 16 -0.005757647 0.000000053 0.007056950 16 8 -0.001034852 -0.000000004 0.002532011 17 8 -0.000728656 0.000000014 0.000287169 18 1 0.000352661 -0.000020744 -0.000600726 19 1 0.000352657 0.000020740 -0.000600720 ------------------------------------------------------------------- Cartesian Forces: Max 0.007056950 RMS 0.001554637 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004994721 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.68681 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701600 -0.743485 -0.689952 2 6 0 0.701601 0.743483 -0.689954 3 6 0 1.856344 1.415750 -0.072473 4 6 0 2.896473 0.728584 0.438160 5 6 0 2.896471 -0.728589 0.438162 6 6 0 1.856340 -1.415753 -0.072469 7 6 0 -0.315951 -1.479666 -1.178030 8 6 0 -0.315947 1.479666 -1.178033 9 1 0 1.835541 2.505985 -0.063516 10 1 0 3.760054 1.229677 0.874027 11 1 0 3.760051 -1.229683 0.874029 12 1 0 1.835535 -2.505989 -0.063510 13 1 0 -1.136593 -1.094455 -1.769470 14 1 0 -1.136591 1.094455 -1.769471 15 16 0 -1.869406 0.000001 0.467326 16 8 0 -1.384533 0.000012 1.788257 17 8 0 -3.106713 -0.000004 -0.209678 18 1 0 -0.349809 -2.558189 -1.092761 19 1 0 -0.349803 2.558189 -1.092767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486969 0.000000 3 C 2.525275 1.471956 0.000000 4 C 2.873516 2.467858 1.347150 0.000000 5 C 2.467858 2.873516 2.437376 1.457172 0.000000 6 C 1.471956 2.525275 2.831504 2.437376 1.347150 7 C 1.347439 2.493196 3.784780 4.219965 3.673670 8 C 2.493196 1.347439 2.438278 3.673670 4.219965 9 H 3.498186 2.187386 1.090471 2.129886 3.440890 10 H 3.961508 3.469374 2.134150 1.089425 2.184161 11 H 3.469374 3.961508 3.393860 2.184161 1.089425 12 H 2.187386 3.498186 3.921804 3.440890 2.129886 13 H 2.160438 2.814664 4.258944 4.945981 4.612278 14 H 2.814663 2.160438 3.455531 4.612278 4.945981 15 S 2.915842 2.915844 4.022057 4.821337 4.821336 16 O 3.323591 3.323588 3.996238 4.547592 4.547594 17 O 3.909817 3.909820 5.162859 6.081840 6.081838 18 H 2.135619 3.488375 4.658358 4.866718 4.028586 19 H 3.488375 2.135619 2.685750 4.028586 4.866719 6 7 8 9 10 6 C 0.000000 7 C 2.438278 0.000000 8 C 3.784780 2.959332 0.000000 9 H 3.921804 4.664384 2.631423 0.000000 10 H 3.393860 5.307099 4.570255 2.492328 0.000000 11 H 2.134150 4.570255 5.307099 4.305572 2.459360 12 H 1.090471 2.631422 4.664384 5.011974 4.305572 13 H 3.455531 1.082424 2.765746 4.970617 6.030491 14 H 4.258943 2.765746 1.082424 3.706248 5.566283 15 S 4.022055 2.703671 2.703673 4.504264 5.776533 16 O 3.996242 3.482840 3.482834 4.480831 5.367930 17 O 5.162855 3.303855 3.303862 5.543214 7.059676 18 H 2.685750 1.082418 4.038897 5.610791 5.925130 19 H 4.658358 4.038897 1.082418 2.416157 4.745962 11 12 13 14 15 11 H 0.000000 12 H 2.492328 0.000000 13 H 5.566283 3.706248 0.000000 14 H 6.030491 4.970617 2.188910 0.000000 15 S 5.776532 4.504260 2.595786 2.595787 0.000000 16 O 5.367933 4.480839 3.730517 3.730511 1.407111 17 O 7.059673 5.543206 2.740830 2.740835 1.410412 18 H 4.745961 2.416156 1.794292 3.797206 3.359670 19 H 5.925130 5.610790 3.797206 1.794292 3.359674 16 17 18 19 16 O 0.000000 17 O 2.637736 0.000000 18 H 3.989400 3.863245 0.000000 19 H 3.989391 3.863256 5.116379 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334098 0.6722801 0.6380839 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9797023686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 0.000077 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) = -0.534697141336E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-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=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.72D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000595150 -0.000068303 -0.000918459 2 6 0.000595142 0.000068282 -0.000918452 3 6 0.000257702 -0.000008917 -0.000049513 4 6 0.000001135 0.000007439 0.000482400 5 6 0.000001137 -0.000007430 0.000482409 6 6 0.000257713 0.000008913 -0.000049508 7 6 0.002214895 -0.000298289 -0.003548087 8 6 0.002214869 0.000298254 -0.003548057 9 1 0.000013017 -0.000001713 0.000014601 10 1 -0.000025231 -0.000001299 0.000087904 11 1 -0.000025231 0.000001301 0.000087907 12 1 0.000013018 0.000001712 0.000014603 13 1 0.000128825 0.000023829 -0.000156765 14 1 0.000128824 -0.000023831 -0.000156765 15 16 -0.005094572 0.000000041 0.006386118 16 8 -0.001189670 -0.000000002 0.002430915 17 8 -0.000683174 0.000000016 0.000417079 18 1 0.000298227 -0.000001478 -0.000529167 19 1 0.000298223 0.000001474 -0.000529162 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386118 RMS 0.001412455 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004631726 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.93105 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704364 -0.743681 -0.694051 2 6 0 0.704366 0.743679 -0.694053 3 6 0 1.857537 1.415729 -0.072745 4 6 0 2.896399 0.728650 0.440303 5 6 0 2.896397 -0.728654 0.440304 6 6 0 1.857533 -1.415732 -0.072742 7 6 0 -0.306758 -1.480556 -1.192979 8 6 0 -0.306755 1.480556 -1.192982 9 1 0 1.836272 2.505943 -0.062928 10 1 0 3.758710 1.229644 0.878741 11 1 0 3.758707 -1.229650 0.878744 12 1 0 1.836266 -2.505946 -0.062922 13 1 0 -1.130513 -1.092231 -1.777704 14 1 0 -1.130511 1.092231 -1.777705 15 16 0 -1.877256 0.000001 0.477336 16 8 0 -1.388687 0.000012 1.796098 17 8 0 -3.108950 -0.000004 -0.208141 18 1 0 -0.335745 -2.559872 -1.118496 19 1 0 -0.335739 2.559871 -1.118502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487360 0.000000 3 C 2.525644 1.472235 0.000000 4 C 2.873940 2.468197 1.347045 0.000000 5 C 2.468197 2.873940 2.437382 1.457304 0.000000 6 C 1.472235 2.525644 2.831461 2.437382 1.347045 7 C 1.346953 2.493697 3.785177 4.220002 3.673306 8 C 2.493697 1.346953 2.437887 3.673306 4.220002 9 H 3.498512 2.187488 1.090465 2.129761 3.440890 10 H 3.961908 3.469706 2.134107 1.089405 2.184203 11 H 3.469706 3.961908 3.393790 2.184203 1.089405 12 H 2.187488 3.498512 3.921745 3.440890 2.129761 13 H 2.159297 2.812765 4.257368 4.944813 4.611697 14 H 2.812765 2.159297 3.455426 4.611697 4.944813 15 S 2.930866 2.930867 4.031818 4.829087 4.829086 16 O 3.336883 3.336879 4.004348 4.553137 4.553139 17 O 3.915423 3.915426 5.166104 6.084048 6.084046 18 H 2.135540 3.489331 4.659343 4.867338 4.028642 19 H 3.489331 2.135540 2.685727 4.028642 4.867338 6 7 8 9 10 6 C 0.000000 7 C 2.437886 0.000000 8 C 3.785177 2.961112 0.000000 9 H 3.921745 4.664951 2.630780 0.000000 10 H 3.393790 5.307093 4.569792 2.492277 0.000000 11 H 2.134107 4.569791 5.307093 4.305480 2.459294 12 H 1.090465 2.630780 4.664951 5.011889 4.305480 13 H 3.455426 1.082253 2.764002 4.968815 6.029287 14 H 4.257368 2.764002 1.082253 3.706864 5.565974 15 S 4.031815 2.729188 2.729190 4.512419 5.782496 16 O 4.004353 3.506741 3.506735 4.487319 5.371148 17 O 5.166099 3.318768 3.318775 5.545817 7.061027 18 H 2.685727 1.082271 4.041218 5.611984 5.925702 19 H 4.659343 4.041218 1.082271 2.415528 4.745840 11 12 13 14 15 11 H 0.000000 12 H 2.492277 0.000000 13 H 5.565974 3.706864 0.000000 14 H 6.029287 4.968815 2.184461 0.000000 15 S 5.782495 4.512415 2.614537 2.614538 0.000000 16 O 5.371151 4.487327 3.745892 3.745887 1.406354 17 O 7.061024 5.545809 2.751491 2.751496 1.409592 18 H 4.745840 2.415528 1.794486 3.795268 3.387607 19 H 5.925703 5.611984 3.795269 1.794486 3.387611 16 17 18 19 16 O 0.000000 17 O 2.641265 0.000000 18 H 4.019521 3.882311 0.000000 19 H 4.019512 3.882321 5.119743 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8205959 0.6693406 0.6368638 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6709264006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 0.000081 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) = -0.594515866294E-02 A.U. after 12 cycles NFock= 11 Conv=0.52D-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=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639425 -0.000052682 -0.000954612 2 6 0.000639418 0.000052663 -0.000954606 3 6 0.000261009 -0.000002604 -0.000089755 4 6 -0.000023570 0.000006374 0.000495232 5 6 -0.000023568 -0.000006367 0.000495240 6 6 0.000261018 0.000002600 -0.000089751 7 6 0.001973034 -0.000127646 -0.003216610 8 6 0.001973011 0.000127617 -0.003216584 9 1 0.000014048 -0.000001181 0.000007397 10 1 -0.000028757 -0.000001368 0.000090630 11 1 -0.000028757 0.000001370 0.000090632 12 1 0.000014050 0.000001180 0.000007398 13 1 0.000126357 0.000035872 -0.000163259 14 1 0.000126356 -0.000035875 -0.000163258 15 16 -0.004462302 0.000000032 0.005736210 16 8 -0.001318324 -0.000000001 0.002322904 17 8 -0.000641876 0.000000017 0.000526164 18 1 0.000249715 0.000011404 -0.000461689 19 1 0.000249712 -0.000011406 -0.000461685 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736210 RMS 0.001278004 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004245018 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.17528 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707584 -0.743828 -0.698708 2 6 0 0.707586 0.743826 -0.698710 3 6 0 1.858857 1.415738 -0.073249 4 6 0 2.896204 0.728708 0.442720 5 6 0 2.896202 -0.728713 0.442721 6 6 0 1.858853 -1.415742 -0.073245 7 6 0 -0.297767 -1.480852 -1.207870 8 6 0 -0.297763 1.480851 -1.207873 9 1 0 1.837154 2.505927 -0.062709 10 1 0 3.757053 1.229608 0.884085 11 1 0 3.757050 -1.229613 0.884088 12 1 0 1.837148 -2.505930 -0.062702 13 1 0 -1.123858 -1.089364 -1.786905 14 1 0 -1.123856 1.089364 -1.786907 15 16 0 -1.884795 0.000001 0.487215 16 8 0 -1.393682 0.000012 1.804330 17 8 0 -3.111266 -0.000004 -0.206090 18 1 0 -0.322802 -2.560748 -1.143184 19 1 0 -0.322796 2.560747 -1.143190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487653 0.000000 3 C 2.525936 1.472445 0.000000 4 C 2.874243 2.468428 1.346968 0.000000 5 C 2.468428 2.874243 2.437413 1.457421 0.000000 6 C 1.472445 2.525936 2.831480 2.437412 1.346968 7 C 1.346544 2.493826 3.785317 4.219958 3.673091 8 C 2.493826 1.346544 2.437750 3.673092 4.219958 9 H 3.498761 2.187561 1.090455 2.129683 3.440920 10 H 3.962189 3.469939 2.134077 1.089388 2.184236 11 H 3.469939 3.962190 3.393747 2.184236 1.089388 12 H 2.187561 3.498761 3.921743 3.440920 2.129683 13 H 2.158181 2.810505 4.255437 4.943431 4.611093 14 H 2.810505 2.158181 3.455390 4.611093 4.943431 15 S 2.946205 2.946206 4.041455 4.836418 4.836417 16 O 3.351688 3.351685 4.013552 4.559397 4.559399 17 O 3.921678 3.921681 5.169535 6.086186 6.086184 18 H 2.135522 3.489909 4.660133 4.868019 4.029074 19 H 3.489909 2.135522 2.686155 4.029074 4.868019 6 7 8 9 10 6 C 0.000000 7 C 2.437750 0.000000 8 C 3.785317 2.961703 0.000000 9 H 3.921743 4.665157 2.630600 0.000000 10 H 3.393747 5.307017 4.569568 2.492272 0.000000 11 H 2.134077 4.569568 5.307018 4.305425 2.459221 12 H 1.090455 2.630600 4.665156 5.011857 4.305425 13 H 3.455389 1.082114 2.761108 4.966544 6.027862 14 H 4.255437 2.761108 1.082114 3.707707 5.565711 15 S 4.041453 2.754069 2.754072 4.520507 5.787909 16 O 4.013556 3.530912 3.530905 4.494858 5.374834 17 O 5.169531 3.333505 3.333511 5.548613 7.062170 18 H 2.686155 1.082121 4.042194 5.612845 5.926368 19 H 4.660133 4.042194 1.082121 2.415746 4.746256 11 12 13 14 15 11 H 0.000000 12 H 2.492272 0.000000 13 H 5.565711 3.707707 0.000000 14 H 6.027862 4.966544 2.178728 0.000000 15 S 5.787908 4.520504 2.633888 2.633889 0.000000 16 O 5.374837 4.494865 3.762515 3.762509 1.405697 17 O 7.062167 5.548606 2.763237 2.763242 1.408866 18 H 4.746256 2.415746 1.794725 3.792016 3.414009 19 H 5.926368 5.612845 3.792016 1.794725 3.414013 16 17 18 19 16 O 0.000000 17 O 2.644217 0.000000 18 H 4.048718 3.900139 0.000000 19 H 4.048708 3.900150 5.121495 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079571 0.6663470 0.6356610 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3625049821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000391 0.000000 -0.000615 Rot= 1.000000 0.000000 0.000083 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) = -0.648819496820E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-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=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.41D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.68D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-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 0.000666787 -0.000040802 -0.000976512 2 6 0.000666780 0.000040786 -0.000976507 3 6 0.000264600 0.000002435 -0.000130515 4 6 -0.000049010 0.000006098 0.000504057 5 6 -0.000049008 -0.000006092 0.000504063 6 6 0.000264608 -0.000002438 -0.000130512 7 6 0.001753924 -0.000008086 -0.002899136 8 6 0.001753905 0.000008060 -0.002899116 9 1 0.000015624 -0.000000676 -0.000000228 10 1 -0.000032238 -0.000001505 0.000092519 11 1 -0.000032238 0.000001506 0.000092520 12 1 0.000015624 0.000000675 -0.000000227 13 1 0.000121590 0.000042990 -0.000163861 14 1 0.000121589 -0.000042992 -0.000163860 15 16 -0.003875895 0.000000024 0.005124125 16 8 -0.001419025 0.000000001 0.002210699 17 8 -0.000604185 0.000000017 0.000612633 18 1 0.000208285 0.000018918 -0.000400074 19 1 0.000208282 -0.000018921 -0.000400070 ------------------------------------------------------------------- Cartesian Forces: Max 0.005124125 RMS 0.001153818 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003854395 at pt 47 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.41952 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711228 -0.743936 -0.703919 2 6 0 0.711229 0.743934 -0.703921 3 6 0 1.860316 1.415777 -0.074025 4 6 0 2.895863 0.728760 0.445422 5 6 0 2.895861 -0.728765 0.445423 6 6 0 1.860313 -1.415780 -0.074021 7 6 0 -0.288975 -1.480674 -1.222630 8 6 0 -0.288972 1.480673 -1.222632 9 1 0 1.838236 2.505939 -0.062954 10 1 0 3.755052 1.229567 0.890082 11 1 0 3.755049 -1.229573 0.890085 12 1 0 1.838230 -2.505942 -0.062947 13 1 0 -1.116744 -1.086021 -1.796889 14 1 0 -1.116743 1.086020 -1.796890 15 16 0 -1.891984 0.000001 0.496921 16 8 0 -1.399534 0.000012 1.812942 17 8 0 -3.113664 -0.000004 -0.203526 18 1 0 -0.310896 -2.560981 -1.166734 19 1 0 -0.310890 2.560980 -1.166740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487870 0.000000 3 C 2.526170 1.472597 0.000000 4 C 2.874448 2.468571 1.346913 0.000000 5 C 2.468571 2.874448 2.437466 1.457525 0.000000 6 C 1.472597 2.526170 2.831557 2.437466 1.346913 7 C 1.346198 2.493662 3.785257 4.219856 3.673003 8 C 2.493662 1.346198 2.437816 3.673003 4.219856 9 H 3.498953 2.187611 1.090442 2.129644 3.440977 10 H 3.962376 3.470092 2.134057 1.089374 2.184260 11 H 3.470092 3.962376 3.393729 2.184260 1.089374 12 H 2.187611 3.498953 3.921797 3.440977 2.129644 13 H 2.157101 2.807989 4.253251 4.941903 4.610488 14 H 2.807989 2.157101 3.455413 4.610488 4.941903 15 S 2.961785 2.961786 4.050946 4.843266 4.843265 16 O 3.367991 3.367988 4.023886 4.566358 4.566360 17 O 3.928565 3.928568 5.173170 6.088239 6.088237 18 H 2.135553 3.490186 4.660770 4.868752 4.029809 19 H 3.490186 2.135553 2.686941 4.029809 4.868752 6 7 8 9 10 6 C 0.000000 7 C 2.437816 0.000000 8 C 3.785257 2.961347 0.000000 9 H 3.921797 4.665079 2.630786 0.000000 10 H 3.393729 5.306893 4.569545 2.492305 0.000000 11 H 2.134057 4.569545 5.306893 4.305403 2.459140 12 H 1.090442 2.630786 4.665078 5.011881 4.305403 13 H 3.455413 1.082002 2.757335 4.963931 6.026289 14 H 4.253251 2.757335 1.082002 3.708720 5.565501 15 S 4.050943 2.778289 2.778292 4.528546 5.792704 16 O 4.023891 3.555343 3.555336 4.503533 5.378962 17 O 5.173165 3.348108 3.348115 5.551651 7.063079 18 H 2.686941 1.081974 4.042100 5.613446 5.927114 19 H 4.660770 4.042100 1.081974 2.416634 4.747111 11 12 13 14 15 11 H 0.000000 12 H 2.492305 0.000000 13 H 5.565501 3.708720 0.000000 14 H 6.026289 4.963931 2.172041 0.000000 15 S 5.792703 4.528543 2.653677 2.653678 0.000000 16 O 5.378965 4.503540 3.780253 3.780247 1.405140 17 O 7.063076 5.551643 2.775955 2.775960 1.408236 18 H 4.747111 2.416634 1.794991 3.787757 3.438926 19 H 5.927114 5.613446 3.787757 1.794991 3.438930 16 17 18 19 16 O 0.000000 17 O 2.646580 0.000000 18 H 4.077043 3.916871 0.000000 19 H 4.077034 3.916881 5.121960 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954696 0.6633133 0.6344708 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0541551072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 0.000086 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) = -0.698109303642E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-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=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-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 0.000678109 -0.000031794 -0.000983632 2 6 0.000678103 0.000031780 -0.000983627 3 6 0.000267748 0.000005420 -0.000169592 4 6 -0.000073708 0.000006324 0.000507913 5 6 -0.000073706 -0.000006318 0.000507917 6 6 0.000267755 -0.000005423 -0.000169589 7 6 0.001559380 0.000067074 -0.002601831 8 6 0.001559363 -0.000067097 -0.002601815 9 1 0.000017547 -0.000000281 -0.000007872 10 1 -0.000035510 -0.000001667 0.000093351 11 1 -0.000035510 0.000001668 0.000093353 12 1 0.000017548 0.000000281 -0.000007871 13 1 0.000115226 0.000045593 -0.000160006 14 1 0.000115225 -0.000045595 -0.000160006 15 16 -0.003345155 0.000000019 0.004561398 16 8 -0.001491546 0.000000002 0.002096273 17 8 -0.000569109 0.000000016 0.000676030 18 1 0.000174121 0.000022280 -0.000345198 19 1 0.000174119 -0.000022282 -0.000345196 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561398 RMS 0.001041210 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003483379 at pt 47 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66376 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715252 -0.744016 -0.709661 2 6 0 0.715254 0.744014 -0.709662 3 6 0 1.861923 1.415839 -0.075106 4 6 0 2.895361 0.728808 0.448407 5 6 0 2.895359 -0.728812 0.448409 6 6 0 1.861920 -1.415842 -0.075102 7 6 0 -0.280371 -1.480156 -1.237190 8 6 0 -0.280368 1.480155 -1.237193 9 1 0 1.839562 2.505976 -0.063746 10 1 0 3.752684 1.229524 0.896727 11 1 0 3.752681 -1.229529 0.896730 12 1 0 1.839556 -2.505979 -0.063740 13 1 0 -1.109286 -1.082394 -1.807470 14 1 0 -1.109285 1.082393 -1.807471 15 16 0 -1.898798 0.000001 0.506422 16 8 0 -1.406233 0.000012 1.821912 17 8 0 -3.116143 -0.000004 -0.200469 18 1 0 -0.299897 -2.560740 -1.189099 19 1 0 -0.299891 2.560739 -1.189104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488030 0.000000 3 C 2.526359 1.472705 0.000000 4 C 2.874579 2.468648 1.346875 0.000000 5 C 2.468648 2.874579 2.437537 1.457620 0.000000 6 C 1.472705 2.526359 2.831681 2.437537 1.346875 7 C 1.345903 2.493288 3.785056 4.219719 3.673013 8 C 2.493288 1.345903 2.438031 3.673013 4.219719 9 H 3.499104 2.187644 1.090426 2.129633 3.441055 10 H 3.962491 3.470185 2.134045 1.089362 2.184279 11 H 3.470185 3.962491 3.393730 2.184279 1.089362 12 H 2.187644 3.499104 3.921898 3.441055 2.129633 13 H 2.156067 2.805333 4.250922 4.940307 4.609902 14 H 2.805333 2.156067 3.455481 4.609902 4.940307 15 S 2.977528 2.977530 4.060270 4.849586 4.849585 16 O 3.385726 3.385722 4.035355 4.573989 4.573991 17 O 3.936041 3.936044 5.177014 6.090188 6.090186 18 H 2.135620 3.490242 4.661290 4.869519 4.030763 19 H 3.490241 2.135620 2.687979 4.030763 4.869519 6 7 8 9 10 6 C 0.000000 7 C 2.438031 0.000000 8 C 3.785056 2.960311 0.000000 9 H 3.921898 4.664797 2.631234 0.000000 10 H 3.393729 5.306741 4.569676 2.492363 0.000000 11 H 2.134045 4.569676 5.306741 4.305408 2.459053 12 H 1.090426 2.631234 4.664797 5.011955 4.305408 13 H 3.455481 1.081912 2.752994 4.961116 6.024649 14 H 4.250922 2.752994 1.081912 3.709833 5.565345 15 S 4.060268 2.801848 2.801850 4.536556 5.796836 16 O 4.035360 3.580023 3.580017 4.513397 5.383502 17 O 5.177009 3.362624 3.362631 5.554966 7.063735 18 H 2.687979 1.081830 4.041228 5.613850 5.927915 19 H 4.661290 4.041228 1.081830 2.417993 4.748283 11 12 13 14 15 11 H 0.000000 12 H 2.492363 0.000000 13 H 5.565345 3.709833 0.000000 14 H 6.024649 4.961116 2.164787 0.000000 15 S 5.796835 4.536552 2.673762 2.673763 0.000000 16 O 5.383505 4.513404 3.798973 3.798967 1.404683 17 O 7.063733 5.554958 2.789533 2.789538 1.407702 18 H 4.748282 2.417993 1.795272 3.782844 3.462466 19 H 5.927915 5.613850 3.782844 1.795272 3.462469 16 17 18 19 16 O 0.000000 17 O 2.648362 0.000000 18 H 4.104585 3.932684 0.000000 19 H 4.104575 3.932693 5.121478 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831117 0.6602538 0.6332885 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7456444713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 0.000087 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) = -0.742893196423E-02 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000675498 -0.000024944 -0.000976709 2 6 0.000675493 0.000024931 -0.000976705 3 6 0.000269748 0.000006244 -0.000204537 4 6 -0.000096296 0.000006881 0.000505927 5 6 -0.000096295 -0.000006876 0.000505932 6 6 0.000269754 -0.000006247 -0.000204536 7 6 0.001389202 0.000106944 -0.002328708 8 6 0.001389188 -0.000106964 -0.002328695 9 1 0.000019573 -0.000000040 -0.000015045 10 1 -0.000038399 -0.000001829 0.000092979 11 1 -0.000038399 0.000001830 0.000092979 12 1 0.000019574 0.000000040 -0.000015045 13 1 0.000107913 0.000044581 -0.000153135 14 1 0.000107912 -0.000044582 -0.000153135 15 16 -0.002875326 0.000000013 0.004054792 16 8 -0.001536985 0.000000003 0.001981133 17 8 -0.000535519 0.000000016 0.000717030 18 1 0.000146683 0.000022698 -0.000297262 19 1 0.000146681 -0.000022699 -0.000297260 ------------------------------------------------------------------- Cartesian Forces: Max 0.004054792 RMS 0.000940542 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003157037 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.90801 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719605 -0.744075 -0.715890 2 6 0 0.719606 0.744072 -0.715892 3 6 0 1.863678 1.415916 -0.076509 4 6 0 2.894686 0.728850 0.451660 5 6 0 2.894685 -0.728855 0.451662 6 6 0 1.863675 -1.415919 -0.076506 7 6 0 -0.271941 -1.479423 -1.251499 8 6 0 -0.271938 1.479422 -1.251502 9 1 0 1.841162 2.506033 -0.065138 10 1 0 3.749942 1.229479 0.903984 11 1 0 3.749939 -1.229485 0.903988 12 1 0 1.841155 -2.506036 -0.065132 13 1 0 -1.101585 -1.078676 -1.818484 14 1 0 -1.101583 1.078676 -1.818486 15 16 0 -1.905227 0.000001 0.515702 16 8 0 -1.413751 0.000012 1.831213 17 8 0 -3.118696 -0.000004 -0.196959 18 1 0 -0.289650 -2.560184 -1.210274 19 1 0 -0.289645 2.560183 -1.210279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488147 0.000000 3 C 2.526513 1.472781 0.000000 4 C 2.874658 2.468680 1.346848 0.000000 5 C 2.468680 2.874659 2.437618 1.457705 0.000000 6 C 1.472781 2.526513 2.831835 2.437618 1.346848 7 C 1.345651 2.492784 3.784766 4.219568 3.673095 8 C 2.492784 1.345651 2.438339 3.673095 4.219568 9 H 3.499224 2.187663 1.090409 2.129642 3.441147 10 H 3.962556 3.470238 2.134038 1.089353 2.184292 11 H 3.470238 3.962557 3.393744 2.184292 1.089353 12 H 2.187663 3.499224 3.922033 3.441147 2.129642 13 H 2.155088 2.802652 4.248558 4.938713 4.609350 14 H 2.802652 2.155088 3.455573 4.609350 4.938713 15 S 2.993360 2.993361 4.069419 4.855357 4.855356 16 O 3.404791 3.404788 4.047929 4.582249 4.582251 17 O 3.944044 3.944046 5.181060 6.092019 6.092017 18 H 2.135712 3.490147 4.661718 4.870295 4.031847 19 H 3.490147 2.135712 2.689160 4.031847 4.870295 6 7 8 9 10 6 C 0.000000 7 C 2.438339 0.000000 8 C 3.784766 2.958845 0.000000 9 H 3.922033 4.664388 2.631839 0.000000 10 H 3.393744 5.306581 4.569914 2.492435 0.000000 11 H 2.134038 4.569914 5.306581 4.305430 2.458964 12 H 1.090409 2.631839 4.664388 5.012069 4.305430 13 H 3.455573 1.081841 2.748390 4.958237 6.023017 14 H 4.248558 2.748390 1.081841 3.710973 5.565239 15 S 4.069417 2.824769 2.824770 4.544557 5.800286 16 O 4.047934 3.604937 3.604930 4.524461 5.388420 17 O 5.181056 3.377092 3.377098 5.558577 7.064127 18 H 2.689160 1.081692 4.039855 5.614112 5.928739 19 H 4.661718 4.039855 1.081692 2.419631 4.749647 11 12 13 14 15 11 H 0.000000 12 H 2.492435 0.000000 13 H 5.565239 3.710973 0.000000 14 H 6.023017 4.958237 2.157352 0.000000 15 S 5.800285 4.544554 2.694032 2.694033 0.000000 16 O 5.388423 4.524468 3.818547 3.818542 1.404321 17 O 7.064124 5.558570 2.803858 2.803862 1.407264 18 H 4.749647 2.419631 1.795556 3.777626 3.484771 19 H 5.928739 5.614112 3.777626 1.795556 3.484774 16 17 18 19 16 O 0.000000 17 O 2.649588 0.000000 18 H 4.131446 3.947763 0.000000 19 H 4.131436 3.947772 5.120367 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708671 0.6571818 0.6321094 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4368490756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000348 0.000000 -0.000573 Rot= 1.000000 0.000000 0.000088 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) = -0.783657458931E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-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 0.000661749 -0.000019708 -0.000957365 2 6 0.000661746 0.000019697 -0.000957362 3 6 0.000269998 0.000005273 -0.000233191 4 6 -0.000115627 0.000007659 0.000497558 5 6 -0.000115625 -0.000007654 0.000497559 6 6 0.000270004 -0.000005276 -0.000233190 7 6 0.001241809 0.000121377 -0.002081908 8 6 0.001241796 -0.000121395 -0.002081897 9 1 0.000021456 0.000000033 -0.000021276 10 1 -0.000040750 -0.000001979 0.000091344 11 1 -0.000040750 0.000001979 0.000091345 12 1 0.000021457 -0.000000034 -0.000021276 13 1 0.000100219 0.000041101 -0.000144522 14 1 0.000100218 -0.000041102 -0.000144521 15 16 -0.002467839 0.000000008 0.003606990 16 8 -0.001557467 0.000000005 0.001866548 17 8 -0.000502391 0.000000017 0.000737192 18 1 0.000124999 0.000021241 -0.000256015 19 1 0.000124998 -0.000021242 -0.000256013 ------------------------------------------------------------------- Cartesian Forces: Max 0.003606990 RMS 0.000851469 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002901537 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 4.15226 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724232 -0.744118 -0.722551 2 6 0 0.724233 0.744115 -0.722553 3 6 0 1.865575 1.416000 -0.078235 4 6 0 2.893841 0.728888 0.455151 5 6 0 2.893839 -0.728893 0.455153 6 6 0 1.865572 -1.416003 -0.078231 7 6 0 -0.263663 -1.478584 -1.265523 8 6 0 -0.263660 1.478583 -1.265525 9 1 0 1.843047 2.506103 -0.067142 10 1 0 3.746840 1.229436 0.911789 11 1 0 3.746837 -1.229441 0.911793 12 1 0 1.843041 -2.506107 -0.067135 13 1 0 -1.093720 -1.075033 -1.829796 14 1 0 -1.093718 1.075033 -1.829797 15 16 0 -1.911280 0.000001 0.524756 16 8 0 -1.422035 0.000012 1.840809 17 8 0 -3.121307 -0.000004 -0.193049 18 1 0 -0.280004 -2.559450 -1.230293 19 1 0 -0.279999 2.559448 -1.230298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488233 0.000000 3 C 2.526641 1.472833 0.000000 4 C 2.874705 2.468687 1.346830 0.000000 5 C 2.468687 2.874706 2.437702 1.457781 0.000000 6 C 1.472832 2.526641 2.832003 2.437702 1.346830 7 C 1.345435 2.492217 3.784432 4.219417 3.673225 8 C 2.492217 1.345435 2.438692 3.673225 4.219417 9 H 3.499321 2.187672 1.090393 2.129660 3.441243 10 H 3.962592 3.470268 2.134036 1.089345 2.184302 11 H 3.470268 3.962592 3.393767 2.184302 1.089345 12 H 2.187672 3.499321 3.922187 3.441243 2.129660 13 H 2.154169 2.800044 4.246250 4.937181 4.608843 14 H 2.800044 2.154169 3.455669 4.608843 4.937181 15 S 3.009221 3.009222 4.078393 4.860587 4.860586 16 O 3.425055 3.425052 4.061543 4.591089 4.591091 17 O 3.952498 3.952501 5.185291 6.093722 6.093720 18 H 2.135819 3.489962 4.662075 4.871055 4.032982 19 H 3.489962 2.135819 2.690393 4.032982 4.871055 6 7 8 9 10 6 C 0.000000 7 C 2.438692 0.000000 8 C 3.784432 2.957167 0.000000 9 H 3.922187 4.663912 2.632515 0.000000 10 H 3.393767 5.306429 4.570217 2.492511 0.000000 11 H 2.134036 4.570217 5.306429 4.305464 2.458877 12 H 1.090393 2.632515 4.663912 5.012210 4.305464 13 H 3.455669 1.081782 2.743785 4.955411 6.021452 14 H 4.246250 2.743785 1.081782 3.712076 5.565172 15 S 4.078391 2.847095 2.847097 4.552567 5.803070 16 O 4.061548 3.630064 3.630058 4.536688 5.393684 17 O 5.185286 3.391538 3.391544 5.562485 7.064250 18 H 2.690393 1.081563 4.038219 5.614276 5.929556 19 H 4.662075 4.038219 1.081563 2.421384 4.751095 11 12 13 14 15 11 H 0.000000 12 H 2.492511 0.000000 13 H 5.565172 3.712076 0.000000 14 H 6.021452 4.955410 2.150066 0.000000 15 S 5.803069 4.552564 2.714409 2.714410 0.000000 16 O 5.393687 4.536695 3.838861 3.838856 1.404050 17 O 7.064247 5.562477 2.818819 2.818823 1.406915 18 H 4.751094 2.421384 1.795837 3.772399 3.506001 19 H 5.929556 5.614276 3.772400 1.795837 3.506004 16 17 18 19 16 O 0.000000 17 O 2.650302 0.000000 18 H 4.157733 3.962277 0.000000 19 H 4.157723 3.962286 5.118898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587270 0.6541085 0.6309293 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1277853987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000337 0.000000 -0.000556 Rot= 1.000000 0.000000 0.000089 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) = -0.820850022302E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-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=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.07D-08 Max=4.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.81D-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 0.000639795 -0.000015692 -0.000927697 2 6 0.000639791 0.000015682 -0.000927694 3 6 0.000268070 0.000003093 -0.000254092 4 6 -0.000130869 0.000008569 0.000482742 5 6 -0.000130867 -0.000008565 0.000482743 6 6 0.000268075 -0.000003096 -0.000254092 7 6 0.001114865 0.000119486 -0.001862002 8 6 0.001114855 -0.000119501 -0.001861995 9 1 0.000022988 -0.000000048 -0.000026215 10 1 -0.000042435 -0.000002110 0.000088491 11 1 -0.000042435 0.000002111 0.000088492 12 1 0.000022989 0.000000048 -0.000026214 13 1 0.000092594 0.000036263 -0.000135180 14 1 0.000092594 -0.000036264 -0.000135180 15 16 -0.002121124 0.000000004 0.003217377 16 8 -0.001555841 0.000000006 0.001753678 17 8 -0.000468959 0.000000016 0.000738728 18 1 0.000107959 0.000018783 -0.000220946 19 1 0.000107957 -0.000018784 -0.000220944 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217377 RMS 0.000773171 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002746132 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.39653 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729082 -0.744150 -0.729579 2 6 0 0.729083 0.744147 -0.729581 3 6 0 1.867603 1.416084 -0.080262 4 6 0 2.892833 0.728922 0.458839 5 6 0 2.892831 -0.728927 0.458841 6 6 0 1.867600 -1.416087 -0.080258 7 6 0 -0.255516 -1.477721 -1.279245 8 6 0 -0.255513 1.477720 -1.279248 9 1 0 1.845212 2.506182 -0.069727 10 1 0 3.743403 1.229395 0.920052 11 1 0 3.743400 -1.229400 0.920055 12 1 0 1.845206 -2.506185 -0.069720 13 1 0 -1.085749 -1.071586 -1.841307 14 1 0 -1.085747 1.071585 -1.841308 15 16 0 -1.916982 0.000001 0.533597 16 8 0 -1.431022 0.000012 1.850663 17 8 0 -3.123955 -0.000004 -0.188810 18 1 0 -0.270821 -2.558639 -1.249221 19 1 0 -0.270816 2.558638 -1.249226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488297 0.000000 3 C 2.526748 1.472869 0.000000 4 C 2.874734 2.468681 1.346818 0.000000 5 C 2.468681 2.874735 2.437785 1.457849 0.000000 6 C 1.472869 2.526748 2.832171 2.437785 1.346818 7 C 1.345248 2.491639 3.784086 4.219279 3.673381 8 C 2.491639 1.345248 2.439055 3.673381 4.219279 9 H 3.499401 2.187674 1.090378 2.129681 3.441339 10 H 3.962612 3.470285 2.134035 1.089339 2.184310 11 H 3.470285 3.962612 3.393794 2.184310 1.089339 12 H 2.187674 3.499401 3.922347 3.441339 2.129681 13 H 2.153314 2.797577 4.244063 4.935749 4.608383 14 H 2.797577 2.153314 3.455755 4.608383 4.935749 15 S 3.025067 3.025068 4.087200 4.865310 4.865309 16 O 3.446371 3.446367 4.076108 4.600457 4.600459 17 O 3.961323 3.961326 5.189677 6.095287 6.095285 18 H 2.135932 3.489733 4.662376 4.871780 4.034107 19 H 3.489732 2.135932 2.691606 4.034107 4.871780 6 7 8 9 10 6 C 0.000000 7 C 2.439055 0.000000 8 C 3.784086 2.955441 0.000000 9 H 3.922347 4.663419 2.633196 0.000000 10 H 3.393794 5.306292 4.570549 2.492584 0.000000 11 H 2.134035 4.570549 5.306293 4.305503 2.458795 12 H 1.090378 2.633196 4.663419 5.012367 4.305503 13 H 3.455755 1.081733 2.739373 4.952722 6.019994 14 H 4.244063 2.739373 1.081733 3.713097 5.565133 15 S 4.087198 2.868890 2.868892 4.560597 5.805233 16 O 4.076113 3.655384 3.655377 4.549999 5.399268 17 O 5.189673 3.405972 3.405978 5.566666 7.064107 18 H 2.691606 1.081443 4.036500 5.614376 5.930341 19 H 4.662376 4.036500 1.081443 2.423127 4.752537 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.565133 3.713097 0.000000 14 H 6.019994 4.952722 2.143171 0.000000 15 S 5.805231 4.560594 2.734852 2.734852 0.000000 16 O 5.399271 4.550007 3.859815 3.859810 1.403859 17 O 7.064105 5.566659 2.834312 2.834316 1.406647 18 H 4.752537 2.423127 1.796107 3.767387 3.526319 19 H 5.930341 5.614376 3.767387 1.796107 3.526322 16 17 18 19 16 O 0.000000 17 O 2.650560 0.000000 18 H 4.183544 3.976363 0.000000 19 H 4.183534 3.976372 5.117277 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7466897 0.6510423 0.6297447 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8185962671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 0.000089 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) = -0.854871798583E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000612290 -0.000012615 -0.000889958 2 6 0.000612286 0.000012605 -0.000889956 3 6 0.000263727 0.000000316 -0.000266710 4 6 -0.000141544 0.000009507 0.000461949 5 6 -0.000141542 -0.000009503 0.000461950 6 6 0.000263732 -0.000000318 -0.000266711 7 6 0.001005786 0.000108642 -0.001668296 8 6 0.001005777 -0.000108655 -0.001668289 9 1 0.000024028 -0.000000249 -0.000029683 10 1 -0.000043382 -0.000002219 0.000084561 11 1 -0.000043381 0.000002219 0.000084562 12 1 0.000024029 0.000000249 -0.000029683 13 1 0.000085369 0.000030978 -0.000125833 14 1 0.000085369 -0.000030980 -0.000125833 15 16 -0.001831335 0.000000002 0.002882834 16 8 -0.001535405 0.000000006 0.001643650 17 8 -0.000434830 0.000000016 0.000724272 18 1 0.000094513 0.000015968 -0.000191414 19 1 0.000094511 -0.000015969 -0.000191413 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882834 RMS 0.000704544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002712913 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.64080 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734107 -0.744173 -0.736907 2 6 0 0.734109 0.744171 -0.736908 3 6 0 1.869745 1.416164 -0.082558 4 6 0 2.891682 0.728952 0.462671 5 6 0 2.891681 -0.728956 0.462673 6 6 0 1.869742 -1.416167 -0.082554 7 6 0 -0.247477 -1.476891 -1.292670 8 6 0 -0.247474 1.476889 -1.292673 9 1 0 1.847632 2.506262 -0.072827 10 1 0 3.739676 1.229358 0.928665 11 1 0 3.739673 -1.229363 0.928668 12 1 0 1.847626 -2.506265 -0.072821 13 1 0 -1.077705 -1.068407 -1.852953 14 1 0 -1.077704 1.068406 -1.852954 15 16 0 -1.922374 0.000001 0.542251 16 8 0 -1.440635 0.000012 1.860737 17 8 0 -3.126617 -0.000004 -0.184317 18 1 0 -0.261986 -2.557825 -1.267152 19 1 0 -0.261981 2.557823 -1.267157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488344 0.000000 3 C 2.526837 1.472895 0.000000 4 C 2.874755 2.468673 1.346808 0.000000 5 C 2.468673 2.874755 2.437862 1.457908 0.000000 6 C 1.472895 2.526837 2.832331 2.437862 1.346808 7 C 1.345086 2.491083 3.783750 4.219157 3.673547 8 C 2.491083 1.345086 2.439402 3.673547 4.219157 9 H 3.499467 2.187670 1.090366 2.129702 3.441429 10 H 3.962625 3.470299 2.134036 1.089334 2.184317 11 H 3.470299 3.962625 3.393821 2.184317 1.089334 12 H 2.187670 3.499467 3.922504 3.441429 2.129702 13 H 2.152522 2.795294 4.242035 4.934436 4.607969 14 H 2.795294 2.152522 3.455820 4.607969 4.934436 15 S 3.040877 3.040878 4.095860 4.869584 4.869583 16 O 3.468583 3.468580 4.091515 4.610305 4.610307 17 O 3.970433 3.970436 5.194181 6.096712 6.096710 18 H 2.136047 3.489490 4.662631 4.872455 4.035179 19 H 3.489490 2.136047 2.692753 4.035179 4.872455 6 7 8 9 10 6 C 0.000000 7 C 2.439402 0.000000 8 C 3.783750 2.953780 0.000000 9 H 3.922504 4.662939 2.633838 0.000000 10 H 3.393821 5.306176 4.570884 2.492649 0.000000 11 H 2.134036 4.570884 5.306176 4.305544 2.458722 12 H 1.090366 2.633838 4.662939 5.012527 4.305544 13 H 3.455820 1.081690 2.735275 4.950223 6.018661 14 H 4.242035 2.735275 1.081690 3.714010 5.565111 15 S 4.095859 2.890229 2.890230 4.568655 5.806845 16 O 4.091520 3.680875 3.680868 4.564281 5.405152 17 O 5.194177 3.420393 3.420399 5.571082 7.063713 18 H 2.692753 1.081333 4.034821 5.614435 5.931077 19 H 4.662631 4.034821 1.081333 2.424778 4.753916 11 12 13 14 15 11 H 0.000000 12 H 2.492649 0.000000 13 H 5.565111 3.714010 0.000000 14 H 6.018661 4.950223 2.136814 0.000000 15 S 5.806844 4.568652 2.755351 2.755352 0.000000 16 O 5.405155 4.564288 3.881330 3.881325 1.403737 17 O 7.063710 5.571075 2.850240 2.850244 1.406450 18 H 4.753916 2.424778 1.796364 3.762727 3.545885 19 H 5.931077 5.614435 3.762727 1.796364 3.545887 16 17 18 19 16 O 0.000000 17 O 2.650431 0.000000 18 H 4.208970 3.990124 0.000000 19 H 4.208960 3.990133 5.115648 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347583 0.6479885 0.6285524 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5094996103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 0.000089 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) = -0.886074214912E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.98D-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 0.000581394 -0.000010282 -0.000846378 2 6 0.000581390 0.000010274 -0.000846375 3 6 0.000256972 -0.000002557 -0.000271384 4 6 -0.000147571 0.000010383 0.000436099 5 6 -0.000147570 -0.000010380 0.000436099 6 6 0.000256976 0.000002555 -0.000271384 7 6 0.000912080 0.000094109 -0.001499140 8 6 0.000912073 -0.000094122 -0.001499135 9 1 0.000024517 -0.000000520 -0.000031681 10 1 -0.000043568 -0.000002302 0.000079757 11 1 -0.000043568 0.000002303 0.000079758 12 1 0.000024518 0.000000520 -0.000031681 13 1 0.000078753 0.000025871 -0.000116936 14 1 0.000078752 -0.000025872 -0.000116936 15 16 -0.001593083 -0.000000001 0.002598509 16 8 -0.001499700 0.000000006 0.001537524 17 8 -0.000399938 0.000000016 0.000696731 18 1 0.000083787 0.000013219 -0.000166724 19 1 0.000083786 -0.000013220 -0.000166723 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598509 RMS 0.000644385 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002804547 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.88508 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739269 -0.744192 -0.744466 2 6 0 0.739270 0.744189 -0.744467 3 6 0 1.871981 1.416237 -0.085077 4 6 0 2.890413 0.728978 0.466593 5 6 0 2.890411 -0.728982 0.466595 6 6 0 1.871978 -1.416240 -0.085073 7 6 0 -0.239523 -1.476123 -1.305817 8 6 0 -0.239521 1.476122 -1.305819 9 1 0 1.850270 2.506340 -0.076353 10 1 0 3.735710 1.229325 0.937514 11 1 0 3.735707 -1.229331 0.937517 12 1 0 1.850264 -2.506344 -0.076346 13 1 0 -1.069602 -1.065528 -1.864702 14 1 0 -1.069600 1.065527 -1.864703 15 16 0 -1.927506 0.000001 0.550754 16 8 0 -1.450795 0.000012 1.870998 17 8 0 -3.129263 -0.000003 -0.179654 18 1 0 -0.253407 -2.557050 -1.284198 19 1 0 -0.253403 2.557048 -1.284202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488381 0.000000 3 C 2.526911 1.472915 0.000000 4 C 2.874772 2.468667 1.346800 0.000000 5 C 2.468667 2.874772 2.437931 1.457960 0.000000 6 C 1.472915 2.526911 2.832477 2.437931 1.346800 7 C 1.344943 2.490569 3.783438 4.219053 3.673711 8 C 2.490569 1.344943 2.439721 3.673711 4.219053 9 H 3.499522 2.187664 1.090355 2.129720 3.441511 10 H 3.962636 3.470313 2.134037 1.089330 2.184322 11 H 3.470313 3.962636 3.393847 2.184322 1.089330 12 H 2.187664 3.499522 3.922650 3.441511 2.129720 13 H 2.151790 2.793209 4.240180 4.933245 4.607593 14 H 2.793209 2.151790 3.455860 4.607593 4.933245 15 S 3.056649 3.056650 4.104401 4.873483 4.873482 16 O 3.491542 3.491539 4.107647 4.620588 4.620590 17 O 3.979745 3.979747 5.198762 6.097996 6.097994 18 H 2.136158 3.489254 4.662850 4.873074 4.036174 19 H 3.489254 2.136158 2.693809 4.036174 4.873074 6 7 8 9 10 6 C 0.000000 7 C 2.439721 0.000000 8 C 3.783438 2.952245 0.000000 9 H 3.922650 4.662492 2.634418 0.000000 10 H 3.393847 5.306078 4.571204 2.492705 0.000000 11 H 2.134037 4.571204 5.306078 4.305583 2.458656 12 H 1.090355 2.634418 4.662492 5.012684 4.305583 13 H 3.455860 1.081652 2.731550 4.947937 6.017457 14 H 4.240180 2.731550 1.081652 3.714805 5.565093 15 S 4.104399 2.911199 2.911201 4.576744 5.807998 16 O 4.107652 3.706522 3.706515 4.579398 5.411325 17 O 5.198758 3.434788 3.434793 5.575677 7.063085 18 H 2.693809 1.081232 4.033253 5.614469 5.931753 19 H 4.662850 4.033253 1.081232 2.426295 4.755196 11 12 13 14 15 11 H 0.000000 12 H 2.492705 0.000000 13 H 5.565093 3.714805 0.000000 14 H 6.017457 4.947937 2.131055 0.000000 15 S 5.807996 4.576741 2.775928 2.775928 0.000000 16 O 5.411328 4.579405 3.903349 3.903344 1.403673 17 O 7.063083 5.575671 2.866519 2.866523 1.406313 18 H 4.755196 2.426295 1.796607 3.758486 3.564850 19 H 5.931753 5.614469 3.758486 1.796607 3.564853 16 17 18 19 16 O 0.000000 17 O 2.649987 0.000000 18 H 4.234095 4.003630 0.000000 19 H 4.234085 4.003638 5.114098 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229382 0.6449493 0.6273498 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2007252168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000316 0.000000 -0.000513 Rot= 1.000000 0.000000 0.000088 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) = -0.914761787777E-02 A.U. after 12 cycles NFock= 11 Conv=0.35D-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=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000548781 -0.000008545 -0.000799020 2 6 0.000548779 0.000008537 -0.000799019 3 6 0.000247999 -0.000005183 -0.000269139 4 6 -0.000149202 0.000011104 0.000406413 5 6 -0.000149200 -0.000011101 0.000406413 6 6 0.000248003 0.000005180 -0.000269140 7 6 0.000831488 0.000079152 -0.001352267 8 6 0.000831482 -0.000079163 -0.001352262 9 1 0.000024463 -0.000000809 -0.000032356 10 1 -0.000043031 -0.000002357 0.000074324 11 1 -0.000043030 0.000002358 0.000074323 12 1 0.000024463 0.000000809 -0.000032357 13 1 0.000072841 0.000021292 -0.000108733 14 1 0.000072841 -0.000021293 -0.000108733 15 16 -0.001400038 -0.000000004 0.002358538 16 8 -0.001452316 0.000000008 0.001436266 17 8 -0.000364544 0.000000016 0.000659106 18 1 0.000075111 0.000010765 -0.000146179 19 1 0.000075110 -0.000010766 -0.000146179 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358538 RMS 0.000591527 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002996573 at pt 72 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.12937 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744532 -0.744205 -0.752192 2 6 0 0.744533 0.744203 -0.752194 3 6 0 1.874290 1.416301 -0.087770 4 6 0 2.889055 0.729001 0.470549 5 6 0 2.889053 -0.729005 0.470551 6 6 0 1.874287 -1.416305 -0.087767 7 6 0 -0.231631 -1.475433 -1.318714 8 6 0 -0.231628 1.475431 -1.318717 9 1 0 1.853080 2.506413 -0.080200 10 1 0 3.731564 1.229297 0.946484 11 1 0 3.731561 -1.229302 0.946488 12 1 0 1.853074 -2.506417 -0.080193 13 1 0 -1.061435 -1.062948 -1.876546 14 1 0 -1.061434 1.062946 -1.876547 15 16 0 -1.932435 0.000001 0.559148 16 8 0 -1.461426 0.000012 1.881417 17 8 0 -3.131866 -0.000003 -0.174902 18 1 0 -0.245011 -2.556336 -1.300477 19 1 0 -0.245006 2.556334 -1.300481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488408 0.000000 3 C 2.526974 1.472931 0.000000 4 C 2.874789 2.468664 1.346792 0.000000 5 C 2.468664 2.874789 2.437992 1.458006 0.000000 6 C 1.472931 2.526974 2.832606 2.437992 1.346792 7 C 1.344818 2.490106 3.783154 4.218965 3.673866 8 C 2.490106 1.344818 2.440004 3.673866 4.218965 9 H 3.499568 2.187656 1.090345 2.129733 3.441584 10 H 3.962647 3.470328 2.134038 1.089326 2.184327 11 H 3.470328 3.962647 3.393871 2.184327 1.089326 12 H 2.187656 3.499568 3.922783 3.441584 2.129733 13 H 2.151113 2.791323 4.238499 4.932170 4.607248 14 H 2.791323 2.151112 3.455873 4.607248 4.932170 15 S 3.072394 3.072395 4.112854 4.877094 4.877093 16 O 3.515111 3.515107 4.124388 4.631269 4.631271 17 O 3.989180 3.989183 5.203375 6.099142 6.099141 18 H 2.136265 3.489035 4.663040 4.873637 4.037082 19 H 3.489035 2.136265 2.694766 4.037082 4.873637 6 7 8 9 10 6 C 0.000000 7 C 2.440004 0.000000 8 C 3.783154 2.950865 0.000000 9 H 3.922783 4.662085 2.634930 0.000000 10 H 3.393870 5.305996 4.571499 2.492751 0.000000 11 H 2.134038 4.571499 5.305996 4.305618 2.458598 12 H 1.090345 2.634930 4.662085 5.012830 4.305618 13 H 3.455873 1.081617 2.728208 4.945867 6.016371 14 H 4.238499 2.728208 1.081617 3.715488 5.565070 15 S 4.112852 2.931894 2.931896 4.584865 5.808793 16 O 4.124393 3.732315 3.732308 4.595208 5.417784 17 O 5.203371 3.449140 3.449145 5.580392 7.062248 18 H 2.694766 1.081139 4.031831 5.614489 5.932368 19 H 4.663040 4.031831 1.081139 2.427662 4.756363 11 12 13 14 15 11 H 0.000000 12 H 2.492751 0.000000 13 H 5.565070 3.715488 0.000000 14 H 6.016371 4.945867 2.125894 0.000000 15 S 5.808792 4.584862 2.796623 2.796624 0.000000 16 O 5.417787 4.595216 3.925832 3.925827 1.403654 17 O 7.062246 5.580386 2.883076 2.883080 1.406223 18 H 4.756363 2.427662 1.796834 3.754678 3.583358 19 H 5.932368 5.614489 3.754678 1.796834 3.583361 16 17 18 19 16 O 0.000000 17 O 2.649305 0.000000 18 H 4.258993 4.016925 0.000000 19 H 4.258983 4.016933 5.112670 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112349 0.6419246 0.6261342 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8924655644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000314 0.000000 -0.000503 Rot= 1.000000 0.000000 0.000088 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) = -0.941198237865E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000515698 -0.000007283 -0.000749748 2 6 0.000515695 0.000007276 -0.000749746 3 6 0.000237179 -0.000007369 -0.000261400 4 6 -0.000146948 0.000011596 0.000374251 5 6 -0.000146947 -0.000011593 0.000374251 6 6 0.000237184 0.000007367 -0.000261402 7 6 0.000762035 0.000065484 -0.001225101 8 6 0.000762029 -0.000065495 -0.001225097 9 1 0.000023926 -0.000001074 -0.000031944 10 1 -0.000041854 -0.000002380 0.000068513 11 1 -0.000041853 0.000002381 0.000068514 12 1 0.000023927 0.000001074 -0.000031944 13 1 0.000067650 0.000017378 -0.000101319 14 1 0.000067650 -0.000017379 -0.000101319 15 16 -0.001245461 -0.000000006 0.002156633 16 8 -0.001396767 0.000000009 0.001340693 17 8 -0.000329126 0.000000016 0.000614393 18 1 0.000067992 0.000008696 -0.000129115 19 1 0.000067991 -0.000008696 -0.000129114 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156633 RMS 0.000544935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.003247788 at pt 72 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.37366 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749869 -0.744216 -0.760028 2 6 0 0.749870 0.744213 -0.760030 3 6 0 1.876653 1.416357 -0.090589 4 6 0 2.887637 0.729020 0.474485 5 6 0 2.887635 -0.729025 0.474487 6 6 0 1.876650 -1.416360 -0.090586 7 6 0 -0.223776 -1.474823 -1.331398 8 6 0 -0.223774 1.474821 -1.331400 9 1 0 1.856015 2.506480 -0.084264 10 1 0 3.727298 1.229271 0.955467 11 1 0 3.727295 -1.229276 0.955471 12 1 0 1.856009 -2.506483 -0.084257 13 1 0 -1.053192 -1.060648 -1.888493 14 1 0 -1.053191 1.060647 -1.888494 15 16 0 -1.937218 0.000001 0.567477 16 8 0 -1.472457 0.000012 1.891970 17 8 0 -3.134397 -0.000003 -0.170137 18 1 0 -0.236739 -2.555691 -1.316107 19 1 0 -0.236734 2.555689 -1.316112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488430 0.000000 3 C 2.527027 1.472945 0.000000 4 C 2.874805 2.468665 1.346785 0.000000 5 C 2.468665 2.874805 2.438044 1.458045 0.000000 6 C 1.472945 2.527027 2.832717 2.438044 1.346785 7 C 1.344706 2.489693 3.782899 4.218890 3.674006 8 C 2.489693 1.344706 2.440251 3.674006 4.218890 9 H 3.499606 2.187647 1.090337 2.129743 3.441647 10 H 3.962658 3.470344 2.134038 1.089323 2.184330 11 H 3.470344 3.962658 3.393890 2.184330 1.089323 12 H 2.187647 3.499606 3.922899 3.441647 2.129743 13 H 2.150486 2.789622 4.236981 4.931198 4.606926 14 H 2.789621 2.150486 3.455861 4.606926 4.931198 15 S 3.088133 3.088134 4.121253 4.880507 4.880506 16 O 3.539167 3.539164 4.141632 4.642321 4.642323 17 O 3.998668 3.998670 5.207978 6.100157 6.100155 18 H 2.136366 3.488838 4.663205 4.874144 4.037902 19 H 3.488838 2.136366 2.695624 4.037902 4.874144 6 7 8 9 10 6 C 0.000000 7 C 2.440251 0.000000 8 C 3.782899 2.949644 0.000000 9 H 3.922899 4.661721 2.635373 0.000000 10 H 3.393890 5.305927 4.571764 2.492789 0.000000 11 H 2.134038 4.571764 5.305927 4.305648 2.458548 12 H 1.090337 2.635373 4.661721 5.012963 4.305648 13 H 3.455861 1.081585 2.725232 4.944000 6.015391 14 H 4.236981 2.725232 1.081585 3.716068 5.565035 15 S 4.121252 2.952408 2.952409 4.593019 5.809336 16 O 4.141637 3.758250 3.758243 4.611574 5.424534 17 O 5.207974 3.463428 3.463433 5.585163 7.061229 18 H 2.695624 1.081054 4.030562 5.614502 5.932923 19 H 4.663205 4.030562 1.081054 2.428883 4.757415 11 12 13 14 15 11 H 0.000000 12 H 2.492789 0.000000 13 H 5.565035 3.716068 0.000000 14 H 6.015391 4.944000 2.121295 0.000000 15 S 5.809334 4.593016 2.817493 2.817493 0.000000 16 O 5.424537 4.611581 3.948758 3.948752 1.403668 17 O 7.061227 5.585157 2.899850 2.899854 1.406169 18 H 4.757415 2.428883 1.797046 3.751282 3.601539 19 H 5.932923 5.614502 3.751282 1.797046 3.601541 16 17 18 19 16 O 0.000000 17 O 2.648458 0.000000 18 H 4.283734 4.030039 0.000000 19 H 4.283724 4.030047 5.111380 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996530 0.6389125 0.6249027 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5848540958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000087 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) = -0.965614234536E-02 A.U. after 11 cycles NFock= 10 Conv=0.62D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.98D-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 0.000483063 -0.000006399 -0.000700176 2 6 0.000483060 0.000006392 -0.000700175 3 6 0.000225020 -0.000009047 -0.000249752 4 6 -0.000141511 0.000011831 0.000340966 5 6 -0.000141509 -0.000011829 0.000340965 6 6 0.000225023 0.000009045 -0.000249751 7 6 0.000702022 0.000053785 -0.001115020 8 6 0.000702018 -0.000053795 -0.001115018 9 1 0.000023003 -0.000001285 -0.000030714 10 1 -0.000040151 -0.000002373 0.000062566 11 1 -0.000040151 0.000002373 0.000062566 12 1 0.000023003 0.000001285 -0.000030714 13 1 0.000063137 0.000014130 -0.000094686 14 1 0.000063136 -0.000014131 -0.000094685 15 16 -0.001122681 0.000000009 0.001986598 16 8 -0.001336348 0.000000005 0.001251418 17 8 -0.000294282 0.000000004 0.000565451 18 1 0.000062074 0.000007013 -0.000114919 19 1 0.000062074 -0.000007013 -0.000114919 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986598 RMS 0.000503741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003516592 at pt 72 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.61796 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755256 -0.744224 -0.767924 2 6 0 0.755258 0.744222 -0.767926 3 6 0 1.879051 1.416404 -0.093489 4 6 0 2.886192 0.729038 0.478354 5 6 0 2.886190 -0.729042 0.478356 6 6 0 1.879048 -1.416407 -0.093486 7 6 0 -0.215940 -1.474288 -1.343902 8 6 0 -0.215937 1.474286 -1.343904 9 1 0 1.859030 2.506538 -0.088448 10 1 0 3.722969 1.229249 0.964367 11 1 0 3.722966 -1.229254 0.964371 12 1 0 1.859024 -2.506541 -0.088442 13 1 0 -1.044855 -1.058603 -1.900558 14 1 0 -1.044854 1.058602 -1.900559 15 16 0 -1.941912 0.000001 0.575784 16 8 0 -1.483829 0.000012 1.902640 17 8 0 -3.136833 -0.000003 -0.165427 18 1 0 -0.228544 -2.555115 -1.331197 19 1 0 -0.228539 2.555113 -1.331201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488446 0.000000 3 C 2.527072 1.472958 0.000000 4 C 2.874821 2.468668 1.346777 0.000000 5 C 2.468668 2.874821 2.438088 1.458080 0.000000 6 C 1.472958 2.527072 2.832811 2.438088 1.346777 7 C 1.344606 2.489329 3.782673 4.218824 3.674129 8 C 2.489329 1.344606 2.440464 3.674129 4.218824 9 H 3.499637 2.187639 1.090330 2.129749 3.441701 10 H 3.962670 3.470360 2.134039 1.089319 2.184333 11 H 3.470360 3.962670 3.393906 2.184333 1.089319 12 H 2.187639 3.499637 3.922999 3.441701 2.129749 13 H 2.149905 2.788088 4.235609 4.930315 4.606621 14 H 2.788088 2.149905 3.455827 4.606621 4.930315 15 S 3.103891 3.103892 4.129634 4.883807 4.883806 16 O 3.563608 3.563605 4.159286 4.653724 4.653726 17 O 4.008145 4.008147 5.212530 6.101047 6.101046 18 H 2.136461 3.488662 4.663351 4.874599 4.038637 19 H 3.488662 2.136461 2.696392 4.038637 4.874599 6 7 8 9 10 6 C 0.000000 7 C 2.440464 0.000000 8 C 3.782673 2.948574 0.000000 9 H 3.922999 4.661399 2.635755 0.000000 10 H 3.393906 5.305866 4.571995 2.492821 0.000000 11 H 2.134039 4.571995 5.305866 4.305674 2.458503 12 H 1.090330 2.635755 4.661399 5.013079 4.305674 13 H 3.455827 1.081555 2.722590 4.942319 6.014500 14 H 4.235609 2.722590 1.081555 3.716558 5.564985 15 S 4.129632 2.972827 2.972828 4.601205 5.809726 16 O 4.159291 3.784328 3.784320 4.628370 5.431586 17 O 5.212527 3.477634 3.477638 5.589930 7.060055 18 H 2.696392 1.080975 4.029441 5.614510 5.933421 19 H 4.663351 4.029441 1.080976 2.429967 4.758358 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 5.564984 3.716558 0.000000 14 H 6.014500 4.942319 2.117205 0.000000 15 S 5.809725 4.601202 2.838595 2.838595 0.000000 16 O 5.431589 4.628378 3.972112 3.972107 1.403704 17 O 7.060052 5.589924 2.916794 2.916797 1.406140 18 H 4.758358 2.429967 1.797243 3.748264 3.619506 19 H 5.933421 5.614510 3.748265 1.797244 3.619508 16 17 18 19 16 O 0.000000 17 O 2.647512 0.000000 18 H 4.308377 4.042989 0.000000 19 H 4.308367 4.042997 5.110229 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881964 0.6359101 0.6236527 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2779701632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000314 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000086 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) = -0.988214888480E-02 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000451584 -0.000005791 -0.000651674 2 6 0.000451582 0.000005785 -0.000651673 3 6 0.000212022 -0.000010225 -0.000235640 4 6 -0.000133629 0.000011787 0.000307744 5 6 -0.000133629 -0.000011784 0.000307746 6 6 0.000212025 0.000010223 -0.000235642 7 6 0.000649979 0.000044136 -0.001019542 8 6 0.000649975 -0.000044145 -0.001019541 9 1 0.000021811 -0.000001427 -0.000028945 10 1 -0.000038060 -0.000002334 0.000056696 11 1 -0.000038060 0.000002335 0.000056696 12 1 0.000021812 0.000001427 -0.000028945 13 1 0.000059235 0.000011476 -0.000088779 14 1 0.000059236 -0.000011477 -0.000088780 15 16 -0.001025422 -0.000000020 0.001842683 16 8 -0.001273996 0.000000018 0.001168869 17 8 -0.000260674 0.000000018 0.000514867 18 1 0.000057104 0.000005669 -0.000103071 19 1 0.000057103 -0.000005670 -0.000103070 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842683 RMS 0.000467239 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003770469 at pt 71 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.86226 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760676 -0.744230 -0.775839 2 6 0 0.760678 0.744228 -0.775841 3 6 0 1.881468 1.416443 -0.096432 4 6 0 2.884746 0.729053 0.482115 5 6 0 2.884745 -0.729058 0.482117 6 6 0 1.881465 -1.416447 -0.096428 7 6 0 -0.208102 -1.473822 -1.356257 8 6 0 -0.208100 1.473820 -1.356259 9 1 0 1.862083 2.506587 -0.092670 10 1 0 3.718631 1.229229 0.973103 11 1 0 3.718628 -1.229234 0.973106 12 1 0 1.862077 -2.506591 -0.092664 13 1 0 -1.036405 -1.056785 -1.912757 14 1 0 -1.036404 1.056783 -1.912758 15 16 0 -1.946563 0.000001 0.584104 16 8 0 -1.495492 0.000012 1.913411 17 8 0 -3.139152 -0.000003 -0.160829 18 1 0 -0.220390 -2.554605 -1.345838 19 1 0 -0.220385 2.554603 -1.345842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527109 1.472970 0.000000 4 C 2.874837 2.468674 1.346769 0.000000 5 C 2.468674 2.874837 2.438126 1.458111 0.000000 6 C 1.472970 2.527109 2.832890 2.438126 1.346769 7 C 1.344515 2.489008 3.782472 4.218766 3.674234 8 C 2.489008 1.344515 2.440646 3.674234 4.218766 9 H 3.499662 2.187631 1.090323 2.129752 3.441746 10 H 3.962680 3.470377 2.134038 1.089315 2.184335 11 H 3.470377 3.962680 3.393917 2.184335 1.089315 12 H 2.187631 3.499662 3.923084 3.441746 2.129752 13 H 2.149366 2.786706 4.234369 4.929509 4.606326 14 H 2.786706 2.149366 3.455774 4.606326 4.929509 15 S 3.119691 3.119692 4.138026 4.887072 4.887071 16 O 3.588350 3.588347 4.177272 4.665468 4.665470 17 O 4.017558 4.017560 5.217000 6.101824 6.101822 18 H 2.136550 3.488508 4.663480 4.875007 4.039295 19 H 3.488508 2.136550 2.697077 4.039295 4.875007 6 7 8 9 10 6 C 0.000000 7 C 2.440646 0.000000 8 C 3.782472 2.947643 0.000000 9 H 3.923084 4.661114 2.636081 0.000000 10 H 3.393917 5.305811 4.572195 2.492847 0.000000 11 H 2.134038 4.572195 5.305811 4.305694 2.458463 12 H 1.090323 2.636081 4.661114 5.013179 4.305694 13 H 3.455774 1.081526 2.720247 4.940807 6.013685 14 H 4.234369 2.720247 1.081526 3.716972 5.564915 15 S 4.138025 2.993226 2.993227 4.609424 5.810056 16 O 4.177277 3.810549 3.810542 4.645491 5.438954 17 O 5.216997 3.491739 3.491744 5.594640 7.058753 18 H 2.697077 1.080903 4.028457 5.614516 5.933866 19 H 4.663480 4.028457 1.080903 2.430930 4.759198 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 5.564915 3.716972 0.000000 14 H 6.013685 4.940807 2.113568 0.000000 15 S 5.810054 4.609421 2.859983 2.859983 0.000000 16 O 5.438958 4.645499 3.995890 3.995885 1.403753 17 O 7.058751 5.594634 2.933868 2.933871 1.406127 18 H 4.759198 2.430930 1.797427 3.745584 3.637357 19 H 5.933866 5.614516 3.745584 1.797427 3.637359 16 17 18 19 16 O 0.000000 17 O 2.646524 0.000000 18 H 4.332973 4.055787 0.000000 19 H 4.332962 4.055794 5.109208 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768693 0.6329143 0.6223814 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9718575704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000085 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) = -0.100918573091E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-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 0.000421742 -0.000005411 -0.000605313 2 6 0.000421741 0.000005406 -0.000605314 3 6 0.000198789 -0.000010959 -0.000220392 4 6 -0.000124104 0.000011522 0.000275616 5 6 -0.000124101 -0.000011521 0.000275612 6 6 0.000198790 0.000010957 -0.000220387 7 6 0.000604694 0.000036350 -0.000936476 8 6 0.000604689 -0.000036359 -0.000936473 9 1 0.000020446 -0.000001502 -0.000026868 10 1 -0.000035715 -0.000002272 0.000051067 11 1 -0.000035714 0.000002272 0.000051067 12 1 0.000020445 0.000001502 -0.000026867 13 1 0.000055868 0.000009324 -0.000083509 14 1 0.000055866 -0.000009325 -0.000083507 15 16 -0.000948136 0.000000001 0.001719885 16 8 -0.001212234 0.000000010 0.001093162 17 8 -0.000228826 0.000000004 0.000464910 18 1 0.000052880 0.000004608 -0.000093106 19 1 0.000052880 -0.000004608 -0.000093107 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719885 RMS 0.000434869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003991406 at pt 71 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.10656 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766114 -0.744235 -0.783740 2 6 0 0.766115 0.744232 -0.783741 3 6 0 1.883892 1.416475 -0.099386 4 6 0 2.883326 0.729067 0.485736 5 6 0 2.883325 -0.729071 0.485738 6 6 0 1.883889 -1.416479 -0.099383 7 6 0 -0.200251 -1.473418 -1.368487 8 6 0 -0.200248 1.473416 -1.368489 9 1 0 1.865141 2.506629 -0.096863 10 1 0 3.714329 1.229211 0.981609 11 1 0 3.714326 -1.229216 0.981613 12 1 0 1.865135 -2.506632 -0.096857 13 1 0 -1.027828 -1.055167 -1.925103 14 1 0 -1.027827 1.055165 -1.925104 15 16 0 -1.951213 0.000001 0.592465 16 8 0 -1.507407 0.000012 1.924272 17 8 0 -3.141340 -0.000003 -0.156387 18 1 0 -0.212250 -2.554154 -1.360104 19 1 0 -0.212245 2.554152 -1.360109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488467 0.000000 3 C 2.527140 1.472982 0.000000 4 C 2.874852 2.468681 1.346762 0.000000 5 C 2.468681 2.874852 2.438157 1.458139 0.000000 6 C 1.472982 2.527140 2.832955 2.438157 1.346762 7 C 1.344433 2.488727 3.782295 4.218712 3.674322 8 C 2.488727 1.344433 2.440800 3.674322 4.218712 9 H 3.499682 2.187624 1.090317 2.129753 3.441784 10 H 3.962690 3.470393 2.134038 1.089311 2.184337 11 H 3.470393 3.962690 3.393925 2.184337 1.089311 12 H 2.187624 3.499682 3.923153 3.441784 2.129753 13 H 2.148864 2.785458 4.233246 4.928769 4.606041 14 H 2.785458 2.148864 3.455705 4.606041 4.928769 15 S 3.135553 3.135554 4.146455 4.890368 4.890368 16 O 3.613327 3.613323 4.195530 4.677547 4.677550 17 O 4.026865 4.026868 5.221361 6.102497 6.102495 18 H 2.136633 3.488372 4.663595 4.875373 4.039881 19 H 3.488372 2.136633 2.697688 4.039881 4.875373 6 7 8 9 10 6 C 0.000000 7 C 2.440800 0.000000 8 C 3.782295 2.946834 0.000000 9 H 3.923153 4.660863 2.636360 0.000000 10 H 3.393925 5.305760 4.572364 2.492869 0.000000 11 H 2.134038 4.572364 5.305760 4.305709 2.458427 12 H 1.090317 2.636360 4.660863 5.013261 4.305709 13 H 3.455705 1.081499 2.718168 4.939445 6.012937 14 H 4.233246 2.718168 1.081499 3.717321 5.564828 15 S 4.146453 3.013663 3.013664 4.617674 5.810401 16 O 4.195535 3.836915 3.836908 4.662853 5.446657 17 O 5.221357 3.505730 3.505734 5.599249 7.057350 18 H 2.697688 1.080835 4.027597 5.614521 5.934264 19 H 4.663595 4.027597 1.080835 2.431785 4.759947 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 5.564828 3.717321 0.000000 14 H 6.012937 4.939445 2.110331 0.000000 15 S 5.810399 4.617671 2.881695 2.881695 0.000000 16 O 5.446660 4.662861 4.020085 4.020080 1.403807 17 O 7.057348 5.599243 2.951043 2.951046 1.406123 18 H 4.759947 2.431785 1.797597 3.743204 3.655165 19 H 5.934264 5.614521 3.743204 1.797597 3.655167 16 17 18 19 16 O 0.000000 17 O 2.645539 0.000000 18 H 4.357560 4.068438 0.000000 19 H 4.357549 4.068445 5.108306 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6656763 0.6299223 0.6210861 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6665499786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000084 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) = -0.102869669445E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393918 -0.000005191 -0.000561865 2 6 0.000393913 0.000005186 -0.000561859 3 6 0.000185779 -0.000011329 -0.000205031 4 6 -0.000113639 0.000011063 0.000245343 5 6 -0.000113643 -0.000011061 0.000245352 6 6 0.000185786 0.000011327 -0.000205039 7 6 0.000565123 0.000030138 -0.000863929 8 6 0.000565121 -0.000030145 -0.000863932 9 1 0.000019013 -0.000001517 -0.000024685 10 1 -0.000033240 -0.000002188 0.000045802 11 1 -0.000033241 0.000002188 0.000045804 12 1 0.000019014 0.000001517 -0.000024687 13 1 0.000052948 0.000007581 -0.000078779 14 1 0.000052951 -0.000007582 -0.000078783 15 16 -0.000886073 -0.000000027 0.001613982 16 8 -0.001153000 0.000000022 0.001024295 17 8 -0.000199242 0.000000020 0.000417345 18 1 0.000049257 0.000003771 -0.000084668 19 1 0.000049254 -0.000003771 -0.000084665 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613982 RMS 0.000406162 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.004165969 at pt 71 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.35086 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771559 -0.744237 -0.791600 2 6 0 0.771561 0.744234 -0.791601 3 6 0 1.886314 1.416502 -0.102331 4 6 0 2.881953 0.729079 0.489193 5 6 0 2.881952 -0.729083 0.489195 6 6 0 1.886311 -1.416505 -0.102327 7 6 0 -0.192375 -1.473069 -1.380610 8 6 0 -0.192373 1.473066 -1.380612 9 1 0 1.868177 2.506662 -0.100979 10 1 0 3.710101 1.229195 0.989838 11 1 0 3.710098 -1.229200 0.989842 12 1 0 1.868172 -2.506665 -0.100973 13 1 0 -1.019114 -1.053726 -1.937602 14 1 0 -1.019113 1.053724 -1.937603 15 16 0 -1.955891 0.000001 0.600886 16 8 0 -1.519548 0.000012 1.935214 17 8 0 -3.143385 -0.000003 -0.152131 18 1 0 -0.204105 -2.553757 -1.374052 19 1 0 -0.204101 2.553754 -1.374057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488472 0.000000 3 C 2.527165 1.472994 0.000000 4 C 2.874866 2.468688 1.346754 0.000000 5 C 2.468688 2.874866 2.438182 1.458163 0.000000 6 C 1.472994 2.527165 2.833007 2.438182 1.346754 7 C 1.344358 2.488481 3.782137 4.218663 3.674394 8 C 2.488481 1.344358 2.440931 3.674394 4.218663 9 H 3.499696 2.187619 1.090312 2.129753 3.441815 10 H 3.962699 3.470408 2.134037 1.089307 2.184337 11 H 3.470408 3.962699 3.393930 2.184337 1.089307 12 H 2.187619 3.499696 3.923209 3.441815 2.129752 13 H 2.148398 2.784330 4.232228 4.928088 4.605763 14 H 2.784330 2.148398 3.455624 4.605763 4.928088 15 S 3.151490 3.151491 4.154940 4.893748 4.893747 16 O 3.638488 3.638484 4.214016 4.689961 4.689963 17 O 4.036037 4.036039 5.225595 6.103078 6.103076 18 H 2.136710 3.488254 4.663698 4.875700 4.040405 19 H 3.488254 2.136710 2.698234 4.040405 4.875700 6 7 8 9 10 6 C 0.000000 7 C 2.440931 0.000000 8 C 3.782137 2.946135 0.000000 9 H 3.923209 4.660642 2.636597 0.000000 10 H 3.393930 5.305711 4.572506 2.492888 0.000000 11 H 2.134037 4.572506 5.305711 4.305720 2.458394 12 H 1.090312 2.636597 4.660642 5.013327 4.305720 13 H 3.455624 1.081474 2.716324 4.938217 6.012246 14 H 4.232228 2.716324 1.081474 3.717615 5.564725 15 S 4.154938 3.034179 3.034180 4.625955 5.810823 16 O 4.214022 3.863423 3.863416 4.680391 5.454710 17 O 5.225591 3.519594 3.519598 5.603725 7.055869 18 H 2.698234 1.080771 4.026845 5.614526 5.934619 19 H 4.663698 4.026845 1.080771 2.432546 4.760613 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 H 5.564725 3.717615 0.000000 14 H 6.012246 4.938217 2.107449 0.000000 15 S 5.810822 4.625952 2.903758 2.903758 0.000000 16 O 5.454713 4.680399 4.044688 4.044682 1.403861 17 O 7.055867 5.603720 2.968293 2.968296 1.406121 18 H 4.760613 2.432546 1.797754 3.741088 3.672984 19 H 5.934619 5.614526 3.741088 1.797754 3.672986 16 17 18 19 16 O 0.000000 17 O 2.644590 0.000000 18 H 4.382165 4.080945 0.000000 19 H 4.382154 4.080952 5.107511 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546237 0.6269319 0.6197643 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3620878215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000083 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) = -0.104690423754E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-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 0.000368336 -0.000005079 -0.000521842 2 6 0.000368339 0.000005074 -0.000521851 3 6 0.000173389 -0.000011413 -0.000190289 4 6 -0.000102845 0.000010479 0.000217442 5 6 -0.000102840 -0.000010478 0.000217434 6 6 0.000173392 0.000011412 -0.000190286 7 6 0.000530405 0.000025213 -0.000800345 8 6 0.000530397 -0.000025222 -0.000800336 9 1 0.000017593 -0.000001488 -0.000022537 10 1 -0.000030756 -0.000002091 0.000040991 11 1 -0.000030755 0.000002091 0.000040989 12 1 0.000017593 0.000001488 -0.000022537 13 1 0.000050417 0.000006169 -0.000074516 14 1 0.000050414 -0.000006169 -0.000074511 15 16 -0.000835442 -0.000000013 0.001521668 16 8 -0.001097666 0.000000012 0.000962014 17 8 -0.000172217 0.000000015 0.000373438 18 1 0.000046121 0.000003106 -0.000077461 19 1 0.000046123 -0.000003106 -0.000077464 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521668 RMS 0.000380722 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 68 Maximum DWI gradient std dev = 0.004295021 at pt 71 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.59516 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777004 -0.744239 -0.799402 2 6 0 0.777005 0.744236 -0.799403 3 6 0 1.888730 1.416522 -0.105251 4 6 0 2.880643 0.729090 0.492471 5 6 0 2.880642 -0.729094 0.492473 6 6 0 1.888727 -1.416526 -0.105248 7 6 0 -0.184471 -1.472767 -1.392635 8 6 0 -0.184468 1.472765 -1.392638 9 1 0 1.871175 2.506687 -0.104988 10 1 0 3.705976 1.229180 0.997759 11 1 0 3.705973 -1.229184 0.997762 12 1 0 1.871170 -2.506691 -0.104981 13 1 0 -1.010258 -1.052442 -1.950253 14 1 0 -1.010257 1.052440 -1.950254 15 16 0 -1.960616 0.000000 0.609376 16 8 0 -1.531897 0.000013 1.946227 17 8 0 -3.145283 -0.000003 -0.148078 18 1 0 -0.195944 -2.553407 -1.387723 19 1 0 -0.195940 2.553405 -1.387727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527185 1.473006 0.000000 4 C 2.874880 2.468697 1.346747 0.000000 5 C 2.468697 2.874880 2.438203 1.458184 0.000000 6 C 1.473006 2.527185 2.833048 2.438203 1.346747 7 C 1.344289 2.488265 3.781998 4.218617 3.674452 8 C 2.488265 1.344289 2.441040 3.674452 4.218617 9 H 3.499706 2.187614 1.090307 2.129750 3.441840 10 H 3.962707 3.470423 2.134037 1.089302 2.184337 11 H 3.470423 3.962707 3.393932 2.184337 1.089302 12 H 2.187614 3.499706 3.923252 3.441840 2.129750 13 H 2.147964 2.783310 4.231305 4.927461 4.605493 14 H 2.783310 2.147964 3.455533 4.605493 4.927461 15 S 3.167508 3.167509 4.163495 4.897247 4.897246 16 O 3.663797 3.663793 4.232700 4.702709 4.702711 17 O 4.045052 4.045054 5.229690 6.103578 6.103577 18 H 2.136783 3.488151 4.663790 4.875993 4.040871 19 H 3.488151 2.136783 2.698721 4.040871 4.875993 6 7 8 9 10 6 C 0.000000 7 C 2.441040 0.000000 8 C 3.781998 2.945532 0.000000 9 H 3.923252 4.660448 2.636799 0.000000 10 H 3.393932 5.305665 4.572624 2.492904 0.000000 11 H 2.134037 4.572624 5.305665 4.305726 2.458364 12 H 1.090307 2.636799 4.660448 5.013378 4.305726 13 H 3.455533 1.081450 2.714688 4.937110 6.011608 14 H 4.231305 2.714688 1.081450 3.717861 5.564608 15 S 4.163493 3.054797 3.054798 4.634265 5.811367 16 O 4.232705 3.890069 3.890062 4.698063 5.463127 17 O 5.229687 3.533323 3.533326 5.608048 7.054331 18 H 2.698721 1.080712 4.026191 5.614530 5.934936 19 H 4.663790 4.026191 1.080712 2.433222 4.761204 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 5.564608 3.717861 0.000000 14 H 6.011608 4.937110 2.104882 0.000000 15 S 5.811366 4.634262 2.926178 2.926178 0.000000 16 O 5.463130 4.698072 4.069683 4.069677 1.403913 17 O 7.054329 5.608043 2.985598 2.985600 1.406120 18 H 4.761204 2.433222 1.797900 3.739208 3.690848 19 H 5.934936 5.614530 3.739208 1.797900 3.690850 16 17 18 19 16 O 0.000000 17 O 2.643696 0.000000 18 H 4.406806 4.093311 0.000000 19 H 4.406795 4.093317 5.106812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437187 0.6239415 0.6184141 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0585280514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 0.000082 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) = -0.106395213136E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-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 0.000345096 -0.000005053 -0.000485496 2 6 0.000345085 0.000005049 -0.000485477 3 6 0.000161951 -0.000011295 -0.000176702 4 6 -0.000092235 0.000009827 0.000192220 5 6 -0.000092239 -0.000009825 0.000192229 6 6 0.000161959 0.000011293 -0.000176714 7 6 0.000499841 0.000021328 -0.000744421 8 6 0.000499843 -0.000021334 -0.000744429 9 1 0.000016240 -0.000001432 -0.000020515 10 1 -0.000028340 -0.000001985 0.000036656 11 1 -0.000028341 0.000001985 0.000036659 12 1 0.000016241 0.000001432 -0.000020517 13 1 0.000048190 0.000005025 -0.000070619 14 1 0.000048195 -0.000005026 -0.000070626 15 16 -0.000793246 -0.000000002 0.001440322 16 8 -0.001047072 0.000000011 0.000905975 17 8 -0.000147929 0.000000004 0.000333978 18 1 0.000043383 0.000002580 -0.000071264 19 1 0.000043378 -0.000002581 -0.000071259 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440322 RMS 0.000358198 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004380634 at pt 71 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.83947 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782443 -0.744238 -0.807134 2 6 0 0.782444 0.744235 -0.807135 3 6 0 1.891136 1.416537 -0.108139 4 6 0 2.879409 0.729099 0.495563 5 6 0 2.879407 -0.729104 0.495565 6 6 0 1.891133 -1.416541 -0.108136 7 6 0 -0.176535 -1.472507 -1.404570 8 6 0 -0.176533 1.472505 -1.404572 9 1 0 1.874125 2.506706 -0.108871 10 1 0 3.701974 1.229166 1.005355 11 1 0 3.701971 -1.229171 1.005359 12 1 0 1.874120 -2.506710 -0.108865 13 1 0 -1.001261 -1.051298 -1.963047 14 1 0 -1.001259 1.051296 -1.963048 15 16 0 -1.965400 0.000001 0.617939 16 8 0 -1.544441 0.000013 1.957303 17 8 0 -3.147034 -0.000003 -0.144232 18 1 0 -0.187762 -2.553100 -1.401144 19 1 0 -0.187758 2.553098 -1.401148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527201 1.473018 0.000000 4 C 2.874892 2.468706 1.346740 0.000000 5 C 2.468706 2.874892 2.438219 1.458203 0.000000 6 C 1.473018 2.527201 2.833079 2.438219 1.346740 7 C 1.344226 2.488075 3.781875 4.218574 3.674499 8 C 2.488075 1.344226 2.441132 3.674499 4.218574 9 H 3.499712 2.187611 1.090302 2.129747 3.441860 10 H 3.962714 3.470437 2.134036 1.089297 2.184336 11 H 3.470437 3.962714 3.393932 2.184336 1.089297 12 H 2.187611 3.499712 3.923284 3.441860 2.129747 13 H 2.147561 2.782387 4.230467 4.926882 4.605232 14 H 2.782387 2.147561 3.455436 4.605232 4.926882 15 S 3.183609 3.183610 4.172126 4.900891 4.900890 16 O 3.689229 3.689225 4.251562 4.715792 4.715795 17 O 4.053901 4.053903 5.233645 6.104010 6.104008 18 H 2.136850 3.488061 4.663872 4.876255 4.041286 19 H 3.488061 2.136850 2.699155 4.041286 4.876255 6 7 8 9 10 6 C 0.000000 7 C 2.441132 0.000000 8 C 3.781875 2.945012 0.000000 9 H 3.923284 4.660277 2.636970 0.000000 10 H 3.393932 5.305620 4.572721 2.492918 0.000000 11 H 2.134036 4.572721 5.305620 4.305729 2.458337 12 H 1.090302 2.636970 4.660277 5.013416 4.305729 13 H 3.455436 1.081428 2.713236 4.936112 6.011018 14 H 4.230467 2.713236 1.081428 3.718068 5.564482 15 S 4.172125 3.075526 3.075527 4.642605 5.812062 16 O 4.251568 3.916844 3.916837 4.715844 5.471918 17 O 5.233642 3.546912 3.546916 5.612208 7.052752 18 H 2.699155 1.080657 4.025622 5.614533 5.935218 19 H 4.663872 4.025622 1.080657 2.433822 4.761729 11 12 13 14 15 11 H 0.000000 12 H 2.492918 0.000000 13 H 5.564482 3.718068 0.000000 14 H 6.011018 4.936112 2.102593 0.000000 15 S 5.812061 4.642602 2.948946 2.948947 0.000000 16 O 5.471922 4.715853 4.095051 4.095045 1.403959 17 O 7.052750 5.612202 3.002941 3.002943 1.406116 18 H 4.761729 2.433822 1.798034 3.737537 3.708776 19 H 5.935218 5.614533 3.737537 1.798034 3.708778 16 17 18 19 16 O 0.000000 17 O 2.642869 0.000000 18 H 4.431493 4.105536 0.000000 19 H 4.431481 4.105542 5.106198 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329689 0.6209502 0.6170338 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7559476267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000081 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) = -0.107997149536E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-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 0.000324213 -0.000005058 -0.000452854 2 6 0.000324228 0.000005054 -0.000452882 3 6 0.000151574 -0.000011035 -0.000164449 4 6 -0.000082149 0.000009143 0.000169751 5 6 -0.000082138 -0.000009143 0.000169732 6 6 0.000151569 0.000011034 -0.000164433 7 6 0.000472824 0.000018262 -0.000695118 8 6 0.000472811 -0.000018270 -0.000695100 9 1 0.000015002 -0.000001358 -0.000018696 10 1 -0.000026068 -0.000001879 0.000032826 11 1 -0.000026065 0.000001879 0.000032819 12 1 0.000015001 0.000001358 -0.000018694 13 1 0.000046244 0.000004093 -0.000067070 14 1 0.000046236 -0.000004093 -0.000067057 15 16 -0.000757361 -0.000000005 0.001368126 16 8 -0.001001507 0.000000007 0.000855637 17 8 -0.000126362 0.000000011 0.000299245 18 1 0.000040971 0.000002157 -0.000065888 19 1 0.000040977 -0.000002157 -0.000065896 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368126 RMS 0.000338267 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 35 Maximum DWI gradient std dev = 0.004437506 at pt 71 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.08377 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787875 -0.744237 -0.814790 2 6 0 0.787876 0.744234 -0.814791 3 6 0 1.893533 1.416548 -0.110992 4 6 0 2.878256 0.729108 0.498466 5 6 0 2.878254 -0.729112 0.498468 6 6 0 1.893530 -1.416552 -0.110988 7 6 0 -0.168569 -1.472284 -1.416415 8 6 0 -0.168567 1.472281 -1.416417 9 1 0 1.877023 2.506719 -0.112627 10 1 0 3.698105 1.229153 1.012625 11 1 0 3.698103 -1.229158 1.012628 12 1 0 1.877018 -2.506723 -0.112620 13 1 0 -0.992127 -1.050278 -1.975971 14 1 0 -0.992127 1.050276 -1.975971 15 16 0 -1.970250 0.000000 0.626574 16 8 0 -1.557174 0.000013 1.968434 17 8 0 -3.148641 -0.000002 -0.140589 18 1 0 -0.179557 -2.552831 -1.414336 19 1 0 -0.179553 2.552828 -1.414340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527213 1.473030 0.000000 4 C 2.874904 2.468716 1.346734 0.000000 5 C 2.468716 2.874904 2.438232 1.458219 0.000000 6 C 1.473030 2.527213 2.833101 2.438232 1.346734 7 C 1.344169 2.487909 3.781765 4.218534 3.674535 8 C 2.487909 1.344169 2.441208 3.674535 4.218534 9 H 3.499713 2.187609 1.090297 2.129743 3.441875 10 H 3.962720 3.470451 2.134036 1.089292 2.184334 11 H 3.470450 3.962720 3.393929 2.184334 1.089292 12 H 2.187609 3.499713 3.923307 3.441875 2.129743 13 H 2.147187 2.781551 4.229706 4.926349 4.604981 14 H 2.781551 2.147187 3.455334 4.604981 4.926349 15 S 3.199792 3.199793 4.180841 4.904693 4.904692 16 O 3.714767 3.714763 4.270593 4.729209 4.729212 17 O 4.062584 4.062586 5.237462 6.104381 6.104380 18 H 2.136912 3.487982 4.663945 4.876489 4.041655 19 H 3.487982 2.136912 2.699543 4.041655 4.876489 6 7 8 9 10 6 C 0.000000 7 C 2.441208 0.000000 8 C 3.781765 2.944565 0.000000 9 H 3.923307 4.660126 2.637114 0.000000 10 H 3.393929 5.305578 4.572801 2.492931 0.000000 11 H 2.134036 4.572801 5.305578 4.305729 2.458311 12 H 1.090297 2.637114 4.660126 5.013443 4.305729 13 H 3.455334 1.081407 2.711947 4.935211 6.010474 14 H 4.229707 2.711948 1.081407 3.718239 5.564349 15 S 4.180839 3.096365 3.096366 4.650975 5.812925 16 O 4.270598 3.943739 3.943731 4.733720 5.481087 17 O 5.237459 3.560361 3.560364 5.616203 7.051146 18 H 2.699543 1.080604 4.025127 5.614536 5.935470 19 H 4.663945 4.025127 1.080604 2.434356 4.762196 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 5.564349 3.718239 0.000000 14 H 6.010474 4.935211 2.100554 0.000000 15 S 5.812924 4.650972 2.972044 2.972044 0.000000 16 O 5.481091 4.733728 4.120766 4.120760 1.404001 17 O 7.051144 5.616198 3.020307 3.020308 1.406110 18 H 4.762196 2.434356 1.798157 3.736051 3.726773 19 H 5.935470 5.614536 3.736051 1.798157 3.726775 16 17 18 19 16 O 0.000000 17 O 2.642110 0.000000 18 H 4.456228 4.117623 0.000000 19 H 4.456216 4.117629 5.105658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223821 0.6179579 0.6156223 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4544380938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000080 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) = -0.109508060959E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.68D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.53D-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 0.000305638 -0.000005099 -0.000423849 2 6 0.000305616 0.000005094 -0.000423812 3 6 0.000142328 -0.000010705 -0.000153626 4 6 -0.000072812 0.000008476 0.000149958 5 6 -0.000072823 -0.000008473 0.000149980 6 6 0.000142339 0.000010702 -0.000153649 7 6 0.000448842 0.000015851 -0.000651509 8 6 0.000448849 -0.000015855 -0.000651526 9 1 0.000013891 -0.000001279 -0.000017086 10 1 -0.000023969 -0.000001771 0.000029453 11 1 -0.000023972 0.000001771 0.000029460 12 1 0.000013893 0.000001278 -0.000017090 13 1 0.000044505 0.000003335 -0.000063775 14 1 0.000044516 -0.000003337 -0.000063792 15 16 -0.000726192 0.000000001 0.001303616 16 8 -0.000960913 0.000000009 0.000810479 17 8 -0.000107417 0.000000001 0.000269197 18 1 0.000038844 0.000001817 -0.000061220 19 1 0.000038835 -0.000001818 -0.000061208 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303616 RMS 0.000320627 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.004475923 at pt 71 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.32807 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793299 -0.744234 -0.822368 2 6 0 0.793301 0.744231 -0.822369 3 6 0 1.895923 1.416556 -0.113810 4 6 0 2.877188 0.729115 0.501186 5 6 0 2.877186 -0.729119 0.501188 6 6 0 1.895920 -1.416559 -0.113807 7 6 0 -0.160575 -1.472092 -1.428169 8 6 0 -0.160573 1.472089 -1.428171 9 1 0 1.879871 2.506728 -0.116257 10 1 0 3.694375 1.229141 1.019573 11 1 0 3.694372 -1.229146 1.019577 12 1 0 1.879866 -2.506731 -0.116251 13 1 0 -0.982868 -1.049369 -1.989005 14 1 0 -0.982867 1.049366 -1.989007 15 16 0 -1.975163 0.000000 0.635274 16 8 0 -1.570092 0.000013 1.979610 17 8 0 -3.150110 -0.000002 -0.137139 18 1 0 -0.171333 -2.552594 -1.427313 19 1 0 -0.171329 2.552591 -1.427317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.527221 1.473042 0.000000 4 C 2.874916 2.468727 1.346728 0.000000 5 C 2.468727 2.874916 2.438241 1.458234 0.000000 6 C 1.473042 2.527221 2.833115 2.438241 1.346728 7 C 1.344116 2.487762 3.781667 4.218498 3.674564 8 C 2.487762 1.344116 2.441271 3.674564 4.218498 9 H 3.499712 2.187607 1.090293 2.129738 3.441886 10 H 3.962726 3.470464 2.134037 1.089287 2.184332 11 H 3.470464 3.962726 3.393924 2.184332 1.089287 12 H 2.187607 3.499712 3.923321 3.441886 2.129738 13 H 2.146840 2.780794 4.229016 4.925859 4.604741 14 H 2.780794 2.146840 3.455231 4.604741 4.925859 15 S 3.216052 3.216053 4.189638 4.908656 4.908655 16 O 3.740401 3.740397 4.289786 4.742956 4.742958 17 O 4.071105 4.071106 5.241147 6.104702 6.104700 18 H 2.136969 3.487912 4.664009 4.876699 4.041985 19 H 3.487912 2.136969 2.699890 4.041985 4.876699 6 7 8 9 10 6 C 0.000000 7 C 2.441271 0.000000 8 C 3.781667 2.944181 0.000000 9 H 3.923321 4.659993 2.637235 0.000000 10 H 3.393924 5.305539 4.572866 2.492942 0.000000 11 H 2.134037 4.572866 5.305539 4.305727 2.458287 12 H 1.090293 2.637235 4.659993 5.013459 4.305727 13 H 3.455231 1.081387 2.710803 4.934398 6.009971 14 H 4.229016 2.710803 1.081387 3.718382 5.564213 15 S 4.189636 3.117304 3.117305 4.659374 5.813961 16 O 4.289792 3.970742 3.970734 4.751686 5.490632 17 O 5.241144 3.573671 3.573674 5.620039 7.049521 18 H 2.699890 1.080556 4.024698 5.614538 5.935694 19 H 4.664009 4.024698 1.080556 2.434831 4.762610 11 12 13 14 15 11 H 0.000000 12 H 2.492942 0.000000 13 H 5.564213 3.718381 0.000000 14 H 6.009971 4.934398 2.098735 0.000000 15 S 5.813959 4.659372 2.995441 2.995442 0.000000 16 O 5.490636 4.751696 4.146799 4.146793 1.404037 17 O 7.049519 5.620034 3.037682 3.037685 1.406101 18 H 4.762610 2.434831 1.798270 3.734729 3.744837 19 H 5.935694 5.614538 3.734729 1.798270 3.744839 16 17 18 19 16 O 0.000000 17 O 2.641416 0.000000 18 H 4.481010 4.129574 0.000000 19 H 4.480998 4.129579 5.105185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119654 0.6149646 0.6141789 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1541018613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000078 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) = -0.110938475433E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.10D-09 Max=7.49D-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 0.000289131 -0.000005133 -0.000398101 2 6 0.000289154 0.000005130 -0.000398142 3 6 0.000134235 -0.000010323 -0.000144247 4 6 -0.000064395 0.000007860 0.000132727 5 6 -0.000064381 -0.000007862 0.000132700 6 6 0.000134228 0.000010323 -0.000144222 7 6 0.000427518 0.000013957 -0.000612908 8 6 0.000427502 -0.000013964 -0.000612882 9 1 0.000012920 -0.000001202 -0.000015700 10 1 -0.000022084 -0.000001673 0.000026531 11 1 -0.000022081 0.000001673 0.000026523 12 1 0.000012919 0.000001202 -0.000015697 13 1 0.000042971 0.000002720 -0.000060761 14 1 0.000042957 -0.000002719 -0.000060740 15 16 -0.000698646 -0.000000010 0.001245701 16 8 -0.000924941 0.000000005 0.000769918 17 8 -0.000090879 0.000000016 0.000243533 18 1 0.000036932 0.000001544 -0.000057109 19 1 0.000036942 -0.000001544 -0.000057123 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245701 RMS 0.000304995 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004509656 at pt 71 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.57237 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798717 -0.744230 -0.829870 2 6 0 0.798718 0.744227 -0.829872 3 6 0 1.898308 1.416559 -0.116600 4 6 0 2.876205 0.729121 0.503729 5 6 0 2.876204 -0.729125 0.503731 6 6 0 1.898305 -1.416563 -0.116596 7 6 0 -0.152557 -1.471927 -1.439833 8 6 0 -0.152555 1.471924 -1.439835 9 1 0 1.882673 2.506732 -0.119775 10 1 0 3.690781 1.229130 1.026216 11 1 0 3.690778 -1.229135 1.026219 12 1 0 1.882668 -2.506735 -0.119768 13 1 0 -0.973492 -1.048556 -2.002133 14 1 0 -0.973492 1.048553 -2.002133 15 16 0 -1.980139 0.000000 0.644033 16 8 0 -1.583192 0.000013 1.990824 17 8 0 -3.151448 -0.000002 -0.133864 18 1 0 -0.163093 -2.552385 -1.440085 19 1 0 -0.163089 2.552383 -1.440089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527225 1.473053 0.000000 4 C 2.874928 2.468739 1.346723 0.000000 5 C 2.468739 2.874928 2.438248 1.458247 0.000000 6 C 1.473053 2.527225 2.833123 2.438248 1.346723 7 C 1.344068 2.487632 3.781580 4.218465 3.674586 8 C 2.487632 1.344068 2.441322 3.674586 4.218465 9 H 3.499707 2.187606 1.090289 2.129733 3.441894 10 H 3.962732 3.470478 2.134037 1.089282 2.184329 11 H 3.470478 3.962732 3.393919 2.184329 1.089282 12 H 2.187606 3.499707 3.923327 3.441894 2.129733 13 H 2.146518 2.780107 4.228388 4.925408 4.604514 14 H 2.780107 2.146518 3.455126 4.604514 4.925409 15 S 3.232384 3.232385 4.198518 4.912777 4.912777 16 O 3.766125 3.766121 4.309139 4.757023 4.757026 17 O 4.079473 4.079475 5.244710 6.104977 6.104976 18 H 2.137023 3.487850 4.664066 4.876888 4.042279 19 H 3.487849 2.137023 2.700199 4.042279 4.876888 6 7 8 9 10 6 C 0.000000 7 C 2.441322 0.000000 8 C 3.781580 2.943851 0.000000 9 H 3.923327 4.659875 2.637336 0.000000 10 H 3.393919 5.305502 4.572919 2.492953 0.000000 11 H 2.134037 4.572919 5.305502 4.305722 2.458265 12 H 1.090289 2.637336 4.659875 5.013467 4.305722 13 H 3.455126 1.081369 2.709785 4.933662 6.009509 14 H 4.228388 2.709785 1.081369 3.718499 5.564076 15 S 4.198516 3.138331 3.138332 4.667807 5.815166 16 O 4.309144 3.997840 3.997832 4.769747 5.500544 17 O 5.244707 3.586846 3.586849 5.623725 7.047883 18 H 2.700199 1.080510 4.024323 5.614539 5.935895 19 H 4.664066 4.024323 1.080510 2.435253 4.762979 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 5.564076 3.718499 0.000000 14 H 6.009509 4.933662 2.097110 0.000000 15 S 5.815165 4.667804 3.019106 3.019105 0.000000 16 O 5.500548 4.769755 4.173120 4.173113 1.404070 17 O 7.047881 5.623720 3.055059 3.055059 1.406090 18 H 4.762979 2.435253 1.798374 3.733551 3.762961 19 H 5.935895 5.614539 3.733551 1.798374 3.762963 16 17 18 19 16 O 0.000000 17 O 2.640782 0.000000 18 H 4.505835 4.141393 0.000000 19 H 4.505823 4.141398 5.104768 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017245 0.6127033 0.6119710 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8550479487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000077 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) = -0.112297634083E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.04D-09 Max=7.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274596 -0.000005169 -0.000375445 2 6 0.000274572 0.000005164 -0.000375406 3 6 0.000127164 -0.000009941 -0.000136124 4 6 -0.000056891 0.000007292 0.000117741 5 6 -0.000056901 -0.000007289 0.000117766 6 6 0.000127173 0.000009938 -0.000136151 7 6 0.000408415 0.000012467 -0.000578548 8 6 0.000408421 -0.000012469 -0.000578565 9 1 0.000012074 -0.000001131 -0.000014504 10 1 -0.000020395 -0.000001579 0.000023990 11 1 -0.000020398 0.000001579 0.000023996 12 1 0.000012075 0.000001131 -0.000014507 13 1 0.000041559 0.000002220 -0.000057922 14 1 0.000041573 -0.000002222 -0.000057945 15 16 -0.000673925 -0.000000004 0.001193485 16 8 -0.000893078 0.000000012 0.000733397 17 8 -0.000076503 0.000000002 0.000221780 18 1 0.000035240 0.000001322 -0.000053527 19 1 0.000035228 -0.000001323 -0.000053512 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193485 RMS 0.000291102 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 37 Maximum DWI gradient std dev = 0.004542105 at pt 71 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.81667 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804129 -0.744225 -0.837300 2 6 0 0.804130 0.744222 -0.837301 3 6 0 1.900691 1.416560 -0.119364 4 6 0 2.875304 0.729127 0.506107 5 6 0 2.875303 -0.729131 0.506109 6 6 0 1.900689 -1.416564 -0.119361 7 6 0 -0.144519 -1.471785 -1.451404 8 6 0 -0.144517 1.471781 -1.451406 9 1 0 1.885436 2.506732 -0.123192 10 1 0 3.687318 1.229120 1.032571 11 1 0 3.687315 -1.229125 1.032574 12 1 0 1.885431 -2.506736 -0.123186 13 1 0 -0.964013 -1.047829 -2.015329 14 1 0 -0.964012 1.047826 -2.015331 15 16 0 -1.985172 0.000000 0.652843 16 8 0 -1.596469 0.000013 2.002067 17 8 0 -3.152664 -0.000002 -0.130749 18 1 0 -0.154843 -2.552202 -1.452662 19 1 0 -0.154839 2.552198 -1.452666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527227 1.473065 0.000000 4 C 2.874939 2.468752 1.346718 0.000000 5 C 2.468752 2.874939 2.438252 1.458258 0.000000 6 C 1.473065 2.527227 2.833125 2.438252 1.346718 7 C 1.344024 2.487517 3.781501 4.218435 3.674604 8 C 2.487517 1.344024 2.441365 3.674604 4.218435 9 H 3.499699 2.187605 1.090285 2.129727 3.441898 10 H 3.962737 3.470492 2.134039 1.089277 2.184326 11 H 3.470492 3.962737 3.393911 2.184326 1.089277 12 H 2.187605 3.499699 3.923328 3.441898 2.129727 13 H 2.146219 2.779483 4.227817 4.924994 4.604299 14 H 2.779483 2.146219 3.455023 4.604299 4.924994 15 S 3.248784 3.248784 4.207479 4.917050 4.917050 16 O 3.791934 3.791930 4.328649 4.771400 4.771403 17 O 4.087700 4.087701 5.248159 6.105212 6.105211 18 H 2.137072 3.487794 4.664116 4.877057 4.042543 19 H 3.487794 2.137072 2.700477 4.042543 4.877057 6 7 8 9 10 6 C 0.000000 7 C 2.441365 0.000000 8 C 3.781501 2.943566 0.000000 9 H 3.923328 4.659770 2.637420 0.000000 10 H 3.393911 5.305468 4.572962 2.492962 0.000000 11 H 2.134039 4.572962 5.305468 4.305716 2.458245 12 H 1.090285 2.637420 4.659770 5.013468 4.305716 13 H 3.455023 1.081352 2.708878 4.932996 6.009083 14 H 4.227816 2.708878 1.081352 3.718595 5.563941 15 S 4.207477 3.159432 3.159433 4.676274 5.816534 16 O 4.328656 4.025023 4.025015 4.787904 5.510810 17 O 5.248157 3.599890 3.599893 5.627275 7.046233 18 H 2.700477 1.080467 4.023996 5.614538 5.936074 19 H 4.664116 4.023996 1.080467 2.435629 4.763308 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 5.563941 3.718595 0.000000 14 H 6.009083 4.932996 2.095655 0.000000 15 S 5.816533 4.676271 3.043000 3.043001 0.000000 16 O 5.510814 4.787914 4.199696 4.199690 1.404099 17 O 7.046231 5.627270 3.072421 3.072424 1.406077 18 H 4.763308 2.435629 1.798469 3.732499 3.781136 19 H 5.936074 5.614538 3.732499 1.798469 3.781137 16 17 18 19 16 O 0.000000 17 O 2.640198 0.000000 18 H 4.530699 4.153084 0.000000 19 H 4.530687 4.153088 5.104400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916641 0.6111958 0.6089779 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5573849355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000076 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) = -0.113593526586E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261680 -0.000005190 -0.000355352 2 6 0.000261699 0.000005188 -0.000355386 3 6 0.000121049 -0.000009568 -0.000129158 4 6 -0.000050337 0.000006802 0.000104809 5 6 -0.000050326 -0.000006805 0.000104786 6 6 0.000121049 0.000009568 -0.000129142 7 6 0.000391268 0.000011291 -0.000547926 8 6 0.000391255 -0.000011299 -0.000547903 9 1 0.000011348 -0.000001067 -0.000013499 10 1 -0.000018909 -0.000001497 0.000021802 11 1 -0.000018906 0.000001497 0.000021796 12 1 0.000011347 0.000001067 -0.000013496 13 1 0.000040296 0.000001818 -0.000055328 14 1 0.000040282 -0.000001816 -0.000055305 15 16 -0.000651450 -0.000000004 0.001146199 16 8 -0.000864763 0.000000001 0.000700333 17 8 -0.000063973 0.000000013 0.000203443 18 1 0.000033691 0.000001144 -0.000050331 19 1 0.000033701 -0.000001144 -0.000050344 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146199 RMS 0.000278698 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004590010 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.06097 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809538 -0.744219 -0.844661 2 6 0 0.809539 0.744216 -0.844662 3 6 0 1.903077 1.416559 -0.122109 4 6 0 2.874481 0.729131 0.508331 5 6 0 2.874479 -0.729136 0.508333 6 6 0 1.903074 -1.416563 -0.122105 7 6 0 -0.136464 -1.471661 -1.462883 8 6 0 -0.136462 1.471658 -1.462885 9 1 0 1.888167 2.506729 -0.126525 10 1 0 3.683977 1.229111 1.038660 11 1 0 3.683974 -1.229115 1.038664 12 1 0 1.888162 -2.506733 -0.126518 13 1 0 -0.954442 -1.047175 -2.028578 14 1 0 -0.954442 1.047172 -2.028578 15 16 0 -1.990256 0.000000 0.661696 16 8 0 -1.609921 0.000013 2.013331 17 8 0 -3.153765 -0.000002 -0.127775 18 1 0 -0.146586 -2.552038 -1.465053 19 1 0 -0.146583 2.552035 -1.465057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488435 0.000000 3 C 2.527226 1.473076 0.000000 4 C 2.874950 2.468765 1.346714 0.000000 5 C 2.468765 2.874950 2.438255 1.458267 0.000000 6 C 1.473076 2.527226 2.833122 2.438255 1.346714 7 C 1.343983 2.487414 3.781430 4.218407 3.674618 8 C 2.487414 1.343983 2.441400 3.674618 4.218407 9 H 3.499689 2.187605 1.090281 2.129721 3.441900 10 H 3.962742 3.470507 2.134040 1.089271 2.184322 11 H 3.470507 3.962742 3.393904 2.184322 1.089271 12 H 2.187605 3.499689 3.923323 3.441900 2.129721 13 H 2.145942 2.778915 4.227295 4.924614 4.604096 14 H 2.778915 2.145942 3.454921 4.604097 4.924614 15 S 3.265244 3.265245 4.216518 4.921465 4.921464 16 O 3.817825 3.817821 4.348317 4.786074 4.786076 17 O 4.095797 4.095799 5.251507 6.105408 6.105407 18 H 2.137117 3.487743 4.664159 4.877209 4.042779 19 H 3.487743 2.137117 2.700726 4.042779 4.877209 6 7 8 9 10 6 C 0.000000 7 C 2.441400 0.000000 8 C 3.781430 2.943319 0.000000 9 H 3.923323 4.659675 2.637490 0.000000 10 H 3.393904 5.305436 4.572998 2.492970 0.000000 11 H 2.134040 4.572998 5.305436 4.305708 2.458226 12 H 1.090281 2.637490 4.659675 5.013463 4.305708 13 H 3.454921 1.081336 2.708065 4.932390 6.008690 14 H 4.227295 2.708065 1.081336 3.718674 5.563810 15 S 4.216516 3.180592 3.180593 4.684778 5.818052 16 O 4.348323 4.052279 4.052271 4.806166 5.521415 17 O 5.251504 3.612810 3.612812 5.630700 7.044572 18 H 2.700726 1.080427 4.023709 5.614536 5.936235 19 H 4.664159 4.023709 1.080427 2.435966 4.763603 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 5.563810 3.718674 0.000000 14 H 6.008690 4.932390 2.094348 0.000000 15 S 5.818051 4.684775 3.067094 3.067092 0.000000 16 O 5.521418 4.806175 4.226499 4.226491 1.404127 17 O 7.044570 5.630695 3.089765 3.089765 1.406065 18 H 4.763603 2.435966 1.798556 3.731555 3.799352 19 H 5.936235 5.614535 3.731555 1.798556 3.799354 16 17 18 19 16 O 0.000000 17 O 2.639657 0.000000 18 H 4.555598 4.164652 0.000000 19 H 4.555586 4.164656 5.104073 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817873 0.6096567 0.6059864 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2612188617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000075 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) = -0.114832954075E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-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 0.000250270 -0.000005189 -0.000337595 2 6 0.000250249 0.000005186 -0.000337559 3 6 0.000115711 -0.000009217 -0.000123136 4 6 -0.000044625 0.000006365 0.000093586 5 6 -0.000044633 -0.000006363 0.000093605 6 6 0.000115719 0.000009214 -0.000123157 7 6 0.000375703 0.000010368 -0.000520402 8 6 0.000375708 -0.000010369 -0.000520417 9 1 0.000010723 -0.000001013 -0.000012640 10 1 -0.000017602 -0.000001420 0.000019893 11 1 -0.000017605 0.000001420 0.000019900 12 1 0.000010725 0.000001013 -0.000012643 13 1 0.000039103 0.000001485 -0.000052862 14 1 0.000039116 -0.000001488 -0.000052883 15 16 -0.000630750 -0.000000003 0.001103143 16 8 -0.000839404 0.000000011 0.000670204 17 8 -0.000053013 0.000000001 0.000187984 18 1 0.000032308 0.000001000 -0.000047518 19 1 0.000032297 -0.000001001 -0.000047504 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103143 RMS 0.000267548 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 45 Maximum DWI gradient std dev = 0.004653532 at pt 95 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30527 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814947 -0.744212 -0.851960 2 6 0 0.814948 0.744208 -0.851961 3 6 0 1.905466 1.416556 -0.124841 4 6 0 2.873729 0.729135 0.510413 5 6 0 2.873728 -0.729140 0.510415 6 6 0 1.905464 -1.416559 -0.124838 7 6 0 -0.128397 -1.471553 -1.474269 8 6 0 -0.128395 1.471549 -1.474271 9 1 0 1.890872 2.506725 -0.129786 10 1 0 3.680747 1.229102 1.044506 11 1 0 3.680745 -1.229106 1.044510 12 1 0 1.890868 -2.506728 -0.129781 13 1 0 -0.944792 -1.046586 -2.041858 14 1 0 -0.944790 1.046583 -2.041859 15 16 0 -1.995385 0.000000 0.670586 16 8 0 -1.623544 0.000013 2.024610 17 8 0 -3.154757 -0.000002 -0.124925 18 1 0 -0.138328 -2.551892 -1.477268 19 1 0 -0.138325 2.551889 -1.477272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488420 0.000000 3 C 2.527222 1.473087 0.000000 4 C 2.874961 2.468780 1.346710 0.000000 5 C 2.468780 2.874961 2.438255 1.458275 0.000000 6 C 1.473087 2.527222 2.833115 2.438255 1.346710 7 C 1.343946 2.487320 3.781366 4.218383 3.674629 8 C 2.487320 1.343946 2.441430 3.674629 4.218383 9 H 3.499677 2.187605 1.090278 2.129715 3.441901 10 H 3.962747 3.470522 2.134042 1.089266 2.184318 11 H 3.470522 3.962747 3.393895 2.184318 1.089266 12 H 2.187605 3.499677 3.923314 3.441901 2.129715 13 H 2.145685 2.778395 4.226818 4.924264 4.603907 14 H 2.778395 2.145685 3.454823 4.603907 4.924264 15 S 3.281762 3.281762 4.225633 4.926009 4.926008 16 O 3.843796 3.843791 4.368140 4.801029 4.801032 17 O 4.103776 4.103778 5.254760 6.105567 6.105566 18 H 2.137160 3.487696 4.664197 4.877347 4.042993 19 H 3.487696 2.137159 2.700951 4.042993 4.877347 6 7 8 9 10 6 C 0.000000 7 C 2.441430 0.000000 8 C 3.781366 2.943102 0.000000 9 H 3.923314 4.659589 2.637550 0.000000 10 H 3.393895 5.305407 4.573028 2.492977 0.000000 11 H 2.134042 4.573028 5.305407 4.305699 2.458208 12 H 1.090278 2.637550 4.659589 5.013453 4.305699 13 H 3.454823 1.081320 2.707335 4.931838 6.008328 14 H 4.226818 2.707335 1.081320 3.718739 5.563683 15 S 4.225631 3.201799 3.201799 4.693320 5.819706 16 O 4.368146 4.079599 4.079591 4.824536 5.532338 17 O 5.254757 3.625610 3.625613 5.634011 7.042896 18 H 2.700951 1.080389 4.023455 5.614532 5.936380 19 H 4.664197 4.023455 1.080389 2.436268 4.763869 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 H 5.563683 3.718739 0.000000 14 H 6.008328 4.931838 2.093168 0.000000 15 S 5.819705 4.693318 3.091349 3.091350 0.000000 16 O 5.532342 4.824546 4.253497 4.253491 1.404154 17 O 7.042895 5.634007 3.107076 3.107078 1.406052 18 H 4.763869 2.436268 1.798636 3.730706 3.817603 19 H 5.936380 5.614532 3.730706 1.798636 3.817604 16 17 18 19 16 O 0.000000 17 O 2.639150 0.000000 18 H 4.580528 4.176101 0.000000 19 H 4.580515 4.176105 5.103781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5720960 0.6080868 0.6029975 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9666511484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000074 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) = -0.116021614469E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.87D-09 Max=7.27D-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 0.000240016 -0.000005181 -0.000321678 2 6 0.000240035 0.000005178 -0.000321710 3 6 0.000111054 -0.000008891 -0.000117941 4 6 -0.000039715 0.000006004 0.000083878 5 6 -0.000039704 -0.000006006 0.000083854 6 6 0.000111052 0.000008891 -0.000117920 7 6 0.000361500 0.000009630 -0.000495552 8 6 0.000361487 -0.000009636 -0.000495530 9 1 0.000010187 -0.000000965 -0.000011919 10 1 -0.000016463 -0.000001356 0.000018242 11 1 -0.000016460 0.000001357 0.000018235 12 1 0.000010186 0.000000965 -0.000011916 13 1 0.000038010 0.000001224 -0.000050594 14 1 0.000037997 -0.000001222 -0.000050573 15 16 -0.000611446 -0.000000006 0.001063675 16 8 -0.000816447 0.000000003 0.000642513 17 8 -0.000043335 0.000000013 0.000174898 18 1 0.000031018 0.000000885 -0.000044976 19 1 0.000031028 -0.000000885 -0.000044987 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063675 RMS 0.000257439 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 43 Maximum DWI gradient std dev = 0.004738428 at pt 95 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54957 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820356 -0.744204 -0.859202 2 6 0 0.820357 0.744200 -0.859204 3 6 0 1.907863 1.416551 -0.127566 4 6 0 2.873043 0.729139 0.512364 5 6 0 2.873042 -0.729143 0.512366 6 6 0 1.907860 -1.416554 -0.127562 7 6 0 -0.120321 -1.471457 -1.485564 8 6 0 -0.120320 1.471453 -1.485565 9 1 0 1.893560 2.506718 -0.132994 10 1 0 3.677619 1.229094 1.050130 11 1 0 3.677616 -1.229098 1.050133 12 1 0 1.893555 -2.506722 -0.132987 13 1 0 -0.935073 -1.046051 -2.055154 14 1 0 -0.935073 1.046048 -2.055153 15 16 0 -2.000553 0.000000 0.679508 16 8 0 -1.637333 0.000013 2.035898 17 8 0 -3.155647 -0.000002 -0.122182 18 1 0 -0.130074 -2.551760 -1.489315 19 1 0 -0.130070 2.551757 -1.489319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488404 0.000000 3 C 2.527216 1.473098 0.000000 4 C 2.874971 2.468794 1.346707 0.000000 5 C 2.468794 2.874971 2.438255 1.458282 0.000000 6 C 1.473098 2.527216 2.833105 2.438255 1.346707 7 C 1.343912 2.487235 3.781306 4.218361 3.674639 8 C 2.487235 1.343912 2.441454 3.674639 4.218361 9 H 3.499663 2.187605 1.090275 2.129709 3.441899 10 H 3.962752 3.470536 2.134044 1.089261 2.184314 11 H 3.470536 3.962752 3.393886 2.184314 1.089261 12 H 2.187605 3.499663 3.923302 3.441899 2.129709 13 H 2.145446 2.777918 4.226379 4.923941 4.603729 14 H 2.777918 2.145447 3.454728 4.603729 4.923941 15 S 3.298332 3.298332 4.234819 4.930671 4.930670 16 O 3.869845 3.869841 4.388116 4.816251 4.816254 17 O 4.111646 4.111648 5.257926 6.105686 6.105685 18 H 2.137199 3.487652 4.664229 4.877472 4.043187 19 H 3.487652 2.137199 2.701154 4.043187 4.877472 6 7 8 9 10 6 C 0.000000 7 C 2.441454 0.000000 8 C 3.781306 2.942910 0.000000 9 H 3.923302 4.659510 2.637600 0.000000 10 H 3.393886 5.305381 4.573054 2.492984 0.000000 11 H 2.134044 4.573054 5.305381 4.305690 2.458191 12 H 1.090275 2.637600 4.659510 5.013439 4.305690 13 H 3.454728 1.081306 2.706674 4.931331 6.007994 14 H 4.226379 2.706674 1.081306 3.718793 5.563561 15 S 4.234817 3.223041 3.223041 4.701905 5.821483 16 O 4.388122 4.106975 4.106966 4.843022 5.543563 17 O 5.257923 3.638296 3.638298 5.637221 7.041201 18 H 2.701154 1.080354 4.023227 5.614526 5.936511 19 H 4.664229 4.023227 1.080354 2.436540 4.764109 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 H 5.563561 3.718793 0.000000 14 H 6.007994 4.931332 2.092099 0.000000 15 S 5.821482 4.701901 3.115741 3.115740 0.000000 16 O 5.543567 4.843031 4.280669 4.280661 1.404180 17 O 7.041200 5.637216 3.124348 3.124348 1.406041 18 H 4.764109 2.436540 1.798710 3.729936 3.835879 19 H 5.936511 5.614526 3.729936 1.798710 3.835880 16 17 18 19 16 O 0.000000 17 O 2.638671 0.000000 18 H 4.605486 4.187436 0.000000 19 H 4.605474 4.187440 5.103517 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625909 0.6064872 0.6000124 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6737800605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000072 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) = -0.117164183538E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-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 0.000230804 -0.000005152 -0.000307398 2 6 0.000230783 0.000005148 -0.000307364 3 6 0.000106912 -0.000008598 -0.000113362 4 6 -0.000035461 0.000005680 0.000075369 5 6 -0.000035471 -0.000005678 0.000075391 6 6 0.000106919 0.000008596 -0.000113387 7 6 0.000348348 0.000009048 -0.000472845 8 6 0.000348353 -0.000009049 -0.000472860 9 1 0.000009718 -0.000000925 -0.000011297 10 1 -0.000015462 -0.000001297 0.000016781 11 1 -0.000015464 0.000001297 0.000016787 12 1 0.000009720 0.000000924 -0.000011302 13 1 0.000036948 0.000001006 -0.000048420 14 1 0.000036961 -0.000001009 -0.000048441 15 16 -0.000593198 -0.000000008 0.001027175 16 8 -0.000795394 0.000000014 0.000616823 17 8 -0.000034690 0.000000002 0.000163736 18 1 0.000029843 0.000000792 -0.000042700 19 1 0.000029832 -0.000000792 -0.000042686 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027175 RMS 0.000248176 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004843310 at pt 95 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.79387 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825767 -0.744195 -0.866393 2 6 0 0.825768 0.744192 -0.866394 3 6 0 1.910267 1.416544 -0.130288 4 6 0 2.872416 0.729142 0.514195 5 6 0 2.872415 -0.729146 0.514197 6 6 0 1.910265 -1.416548 -0.130285 7 6 0 -0.112240 -1.471371 -1.496767 8 6 0 -0.112238 1.471367 -1.496769 9 1 0 1.896235 2.506710 -0.136156 10 1 0 3.674581 1.229086 1.055551 11 1 0 3.674578 -1.229090 1.055554 12 1 0 1.896231 -2.506713 -0.136151 13 1 0 -0.925298 -1.045563 -2.068447 14 1 0 -0.925297 1.045560 -2.068449 15 16 0 -2.005754 0.000000 0.688456 16 8 0 -1.651285 0.000014 2.047188 17 8 0 -3.156438 -0.000002 -0.119534 18 1 0 -0.121825 -2.551640 -1.501203 19 1 0 -0.121823 2.551637 -1.501206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488387 0.000000 3 C 2.527209 1.473108 0.000000 4 C 2.874981 2.468809 1.346704 0.000000 5 C 2.468809 2.874981 2.438253 1.458288 0.000000 6 C 1.473108 2.527209 2.833092 2.438253 1.346704 7 C 1.343880 2.487156 3.781250 4.218340 3.674648 8 C 2.487156 1.343880 2.441476 3.674648 4.218340 9 H 3.499647 2.187605 1.090271 2.129703 3.441896 10 H 3.962757 3.470551 2.134047 1.089256 2.184309 11 H 3.470551 3.962757 3.393876 2.184309 1.089256 12 H 2.187605 3.499647 3.923287 3.441896 2.129703 13 H 2.145224 2.777479 4.225975 4.923642 4.603563 14 H 2.777479 2.145224 3.454637 4.603563 4.923642 15 S 3.314950 3.314950 4.244073 4.935439 4.935438 16 O 3.895971 3.895966 4.408244 4.831725 4.831728 17 O 4.119415 4.119416 5.261009 6.105763 6.105762 18 H 2.137235 3.487610 4.664257 4.877586 4.043364 19 H 3.487610 2.137235 2.701340 4.043364 4.877586 6 7 8 9 10 6 C 0.000000 7 C 2.441476 0.000000 8 C 3.781250 2.942738 0.000000 9 H 3.923287 4.659437 2.637644 0.000000 10 H 3.393876 5.305356 4.573077 2.492991 0.000000 11 H 2.134047 4.573077 5.305356 4.305680 2.458176 12 H 1.090271 2.637644 4.659437 5.013423 4.305680 13 H 3.454637 1.081293 2.706071 4.930866 6.007685 14 H 4.225975 2.706071 1.081293 3.718838 5.563446 15 S 4.244072 3.244307 3.244307 4.710530 5.823368 16 O 4.408251 4.134398 4.134389 4.861627 5.555071 17 O 5.261007 3.650868 3.650870 5.640335 7.039482 18 H 2.701340 1.080321 4.023022 5.614519 5.936630 19 H 4.664257 4.023022 1.080321 2.436788 4.764328 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 5.563446 3.718838 0.000000 14 H 6.007685 4.930866 2.091123 0.000000 15 S 5.823366 4.710528 3.140239 3.140239 0.000000 16 O 5.555075 4.861638 4.307985 4.307979 1.404208 17 O 7.039480 5.640332 3.141567 3.141569 1.406031 18 H 4.764328 2.436788 1.798778 3.729233 3.854174 19 H 5.936630 5.614519 3.729233 1.798778 3.854175 16 17 18 19 16 O 0.000000 17 O 2.638213 0.000000 18 H 4.630471 4.198659 0.000000 19 H 4.630457 4.198663 5.103277 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532722 0.6048587 0.5970325 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3826967670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000071 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) = -0.118264432724E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.46D-08 Max=3.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-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 0.000222312 -0.000005126 -0.000294310 2 6 0.000222329 0.000005123 -0.000294342 3 6 0.000103218 -0.000008328 -0.000109335 4 6 -0.000031829 0.000005418 0.000067919 5 6 -0.000031818 -0.000005421 0.000067896 6 6 0.000103217 0.000008328 -0.000109319 7 6 0.000336076 0.000008579 -0.000451952 8 6 0.000336063 -0.000008585 -0.000451930 9 1 0.000009314 -0.000000889 -0.000010772 10 1 -0.000014585 -0.000001246 0.000015497 11 1 -0.000014583 0.000001246 0.000015492 12 1 0.000009312 0.000000889 -0.000010767 13 1 0.000035944 0.000000833 -0.000046393 14 1 0.000035932 -0.000000830 -0.000046372 15 16 -0.000575714 -0.000000008 0.000993087 16 8 -0.000775804 0.000000003 0.000592722 17 8 -0.000026847 0.000000014 0.000154104 18 1 0.000028726 0.000000718 -0.000040607 19 1 0.000028737 -0.000000718 -0.000040620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993087 RMS 0.000239584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 45 Maximum DWI gradient std dev = 0.004971745 at pt 95 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03817 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831182 -0.744186 -0.873535 2 6 0 0.831184 0.744182 -0.873537 3 6 0 1.912682 1.416537 -0.133012 4 6 0 2.871843 0.729144 0.515916 5 6 0 2.871841 -0.729149 0.515918 6 6 0 1.912679 -1.416541 -0.133009 7 6 0 -0.104156 -1.471293 -1.507880 8 6 0 -0.104155 1.471289 -1.507881 9 1 0 1.898903 2.506700 -0.139289 10 1 0 3.671624 1.229078 1.060786 11 1 0 3.671621 -1.229083 1.060789 12 1 0 1.898898 -2.506704 -0.139282 13 1 0 -0.915476 -1.045114 -2.081727 14 1 0 -0.915476 1.045111 -2.081726 15 16 0 -2.010982 0.000000 0.697427 16 8 0 -1.665398 0.000014 2.058476 17 8 0 -3.157132 -0.000001 -0.116970 18 1 0 -0.113587 -2.551530 -1.512939 19 1 0 -0.113584 2.551526 -1.512942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488368 0.000000 3 C 2.527200 1.473118 0.000000 4 C 2.874991 2.468825 1.346702 0.000000 5 C 2.468825 2.874991 2.438250 1.458293 0.000000 6 C 1.473118 2.527200 2.833078 2.438250 1.346702 7 C 1.343851 2.487082 3.781198 4.218322 3.674656 8 C 2.487082 1.343851 2.441494 3.674656 4.218322 9 H 3.499629 2.187605 1.090268 2.129697 3.441892 10 H 3.962761 3.470566 2.134050 1.089250 2.184304 11 H 3.470566 3.962761 3.393867 2.184304 1.089250 12 H 2.187605 3.499629 3.923270 3.441892 2.129697 13 H 2.145017 2.777071 4.225600 4.923365 4.603408 14 H 2.777071 2.145017 3.454551 4.603408 4.923365 15 S 3.331612 3.331612 4.253393 4.940301 4.940301 16 O 3.922172 3.922168 4.428523 4.847440 4.847443 17 O 4.127087 4.127089 5.264015 6.105795 6.105794 18 H 2.137269 3.487570 4.664281 4.877691 4.043528 19 H 3.487570 2.137269 2.701511 4.043528 4.877691 6 7 8 9 10 6 C 0.000000 7 C 2.441494 0.000000 8 C 3.781198 2.942582 0.000000 9 H 3.923270 4.659369 2.637682 0.000000 10 H 3.393867 5.305333 4.573097 2.492997 0.000000 11 H 2.134050 4.573097 5.305333 4.305669 2.458161 12 H 1.090268 2.637682 4.659369 5.013404 4.305669 13 H 3.454551 1.081281 2.705518 4.930434 6.007397 14 H 4.225600 2.705518 1.081281 3.718876 5.563336 15 S 4.253391 3.265589 3.265589 4.719199 5.825347 16 O 4.428529 4.161864 4.161855 4.880358 5.566847 17 O 5.264012 3.663330 3.663332 5.643363 7.037730 18 H 2.701511 1.080290 4.022833 5.614510 5.936740 19 H 4.664281 4.022833 1.080290 2.437015 4.764530 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 5.563336 3.718876 0.000000 14 H 6.007397 4.930434 2.090225 0.000000 15 S 5.825346 4.719196 3.164822 3.164820 0.000000 16 O 5.566851 4.880367 4.335430 4.335422 1.404237 17 O 7.037729 5.643359 3.158726 3.158726 1.406024 18 H 4.764530 2.437015 1.798842 3.728588 3.872484 19 H 5.936739 5.614510 3.728588 1.798842 3.872485 16 17 18 19 16 O 0.000000 17 O 2.637770 0.000000 18 H 4.655480 4.209773 0.000000 19 H 4.655467 4.209776 5.103056 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441394 0.6032025 0.5940587 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0934878408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000070 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) = -0.119325330919E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.71D-09 Max=7.06D-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 0.000214471 -0.000005071 -0.000282292 2 6 0.000214451 0.000005069 -0.000282257 3 6 0.000099836 -0.000008083 -0.000105680 4 6 -0.000028658 0.000005180 0.000061265 5 6 -0.000028667 -0.000005179 0.000061285 6 6 0.000099842 0.000008081 -0.000105701 7 6 0.000324410 0.000008194 -0.000432424 8 6 0.000324417 -0.000008194 -0.000432441 9 1 0.000008947 -0.000000859 -0.000010301 10 1 -0.000013805 -0.000001202 0.000014339 11 1 -0.000013806 0.000001202 0.000014343 12 1 0.000008950 0.000000859 -0.000010306 13 1 0.000034939 0.000000688 -0.000044421 14 1 0.000034950 -0.000000691 -0.000044440 15 16 -0.000558770 -0.000000010 0.000960917 16 8 -0.000757281 0.000000013 0.000569852 17 8 -0.000019598 0.000000005 0.000145652 18 1 0.000027692 0.000000659 -0.000038702 19 1 0.000027680 -0.000000659 -0.000038688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960917 RMS 0.000231513 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005120546 at pt 95 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.28248 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836602 -0.744175 -0.880635 2 6 0 0.836603 0.744172 -0.880636 3 6 0 1.915108 1.416529 -0.135742 4 6 0 2.871318 0.729147 0.517534 5 6 0 2.871317 -0.729151 0.517535 6 6 0 1.915106 -1.416533 -0.135739 7 6 0 -0.096073 -1.471220 -1.518903 8 6 0 -0.096072 1.471217 -1.518905 9 1 0 1.901568 2.506690 -0.142397 10 1 0 3.668739 1.229071 1.065850 11 1 0 3.668736 -1.229075 1.065853 12 1 0 1.901564 -2.506694 -0.142393 13 1 0 -0.905618 -1.044699 -2.094976 14 1 0 -0.905617 1.044696 -2.094977 15 16 0 -2.016233 0.000000 0.706420 16 8 0 -1.679669 0.000014 2.069758 17 8 0 -3.157728 -0.000001 -0.114481 18 1 0 -0.105361 -2.551427 -1.524532 19 1 0 -0.105359 2.551423 -1.524535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527189 1.473128 0.000000 4 C 2.875000 2.468840 1.346700 0.000000 5 C 2.468840 2.875000 2.438247 1.458297 0.000000 6 C 1.473128 2.527189 2.833062 2.438247 1.346700 7 C 1.343824 2.487013 3.781148 4.218305 3.674664 8 C 2.487013 1.343824 2.441511 3.674664 4.218305 9 H 3.499610 2.187605 1.090265 2.129691 3.441887 10 H 3.962765 3.470580 2.134053 1.089245 2.184299 11 H 3.470580 3.962765 3.393857 2.184299 1.089245 12 H 2.187605 3.499610 3.923252 3.441887 2.129691 13 H 2.144824 2.776692 4.225250 4.923107 4.603262 14 H 2.776691 2.144824 3.454469 4.603262 4.923107 15 S 3.348314 3.348314 4.262773 4.945249 4.945248 16 O 3.948450 3.948445 4.448951 4.863385 4.863389 17 O 4.134665 4.134666 5.266942 6.105775 6.105775 18 H 2.137301 3.487530 4.664301 4.877788 4.043679 19 H 3.487530 2.137301 2.701670 4.043679 4.877788 6 7 8 9 10 6 C 0.000000 7 C 2.441511 0.000000 8 C 3.781148 2.942437 0.000000 9 H 3.923252 4.659304 2.637716 0.000000 10 H 3.393857 5.305312 4.573116 2.493003 0.000000 11 H 2.134053 4.573116 5.305312 4.305658 2.458146 12 H 1.090265 2.637716 4.659303 5.013384 4.305658 13 H 3.454469 1.081269 2.705006 4.930033 6.007129 14 H 4.225250 2.705006 1.081269 3.718909 5.563232 15 S 4.262772 3.286878 3.286878 4.727912 5.827410 16 O 4.448958 4.189367 4.189358 4.899216 5.578878 17 O 5.266940 3.675679 3.675681 5.646305 7.035940 18 H 2.701670 1.080261 4.022658 5.614500 5.936840 19 H 4.664301 4.022658 1.080261 2.437224 4.764716 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 5.563232 3.718909 0.000000 14 H 6.007129 4.930033 2.089395 0.000000 15 S 5.827409 4.727910 3.189464 3.189464 0.000000 16 O 5.578882 4.899227 4.362979 4.362973 1.404267 17 O 7.035938 5.646302 3.175807 3.175809 1.406019 18 H 4.764716 2.437224 1.798901 3.727991 3.890804 19 H 5.936840 5.614500 3.727991 1.798901 3.890805 16 17 18 19 16 O 0.000000 17 O 2.637339 0.000000 18 H 4.680515 4.220777 0.000000 19 H 4.680501 4.220779 5.102850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351918 0.6015197 0.5910925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8062346605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000370 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000069 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) = -0.120349151465E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.66D-09 Max=6.99D-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 0.000207027 -0.000005019 -0.000270968 2 6 0.000207045 0.000005017 -0.000270998 3 6 0.000096711 -0.000007860 -0.000102362 4 6 -0.000025914 0.000004989 0.000055326 5 6 -0.000025905 -0.000004991 0.000055306 6 6 0.000096711 0.000007859 -0.000102346 7 6 0.000313233 0.000007875 -0.000414036 8 6 0.000313218 -0.000007881 -0.000414013 9 1 0.000008621 -0.000000832 -0.000009897 10 1 -0.000013108 -0.000001162 0.000013294 11 1 -0.000013106 0.000001162 0.000013291 12 1 0.000008619 0.000000833 -0.000009892 13 1 0.000033962 0.000000573 -0.000042561 14 1 0.000033950 -0.000000570 -0.000042541 15 16 -0.000542149 -0.000000009 0.000930207 16 8 -0.000739499 0.000000004 0.000547913 17 8 -0.000012782 0.000000013 0.000138092 18 1 0.000026678 0.000000611 -0.000036902 19 1 0.000026689 -0.000000611 -0.000036913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930207 RMS 0.000223832 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005292786 at pt 95 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52678 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842025 -0.744165 -0.887693 2 6 0 0.842026 0.744161 -0.887694 3 6 0 1.917547 1.416520 -0.138481 4 6 0 2.870837 0.729148 0.519055 5 6 0 2.870836 -0.729153 0.519057 6 6 0 1.917544 -1.416524 -0.138478 7 6 0 -0.087994 -1.471152 -1.529838 8 6 0 -0.087993 1.471149 -1.529839 9 1 0 1.904235 2.506679 -0.145494 10 1 0 3.665919 1.229064 1.070755 11 1 0 3.665916 -1.229069 1.070759 12 1 0 1.904230 -2.506683 -0.145488 13 1 0 -0.895733 -1.044312 -2.108186 14 1 0 -0.895733 1.044309 -2.108185 15 16 0 -2.021502 0.000000 0.715430 16 8 0 -1.694098 0.000014 2.081032 17 8 0 -3.158225 -0.000001 -0.112061 18 1 0 -0.097151 -2.551330 -1.535988 19 1 0 -0.097148 2.551326 -1.535991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488326 0.000000 3 C 2.527177 1.473137 0.000000 4 C 2.875008 2.468855 1.346698 0.000000 5 C 2.468855 2.875008 2.438243 1.458301 0.000000 6 C 1.473137 2.527177 2.833044 2.438243 1.346698 7 C 1.343800 2.486946 3.781101 4.218290 3.674672 8 C 2.486946 1.343800 2.441527 3.674672 4.218290 9 H 3.499590 2.187606 1.090263 2.129686 3.441882 10 H 3.962768 3.470594 2.134057 1.089240 2.184294 11 H 3.470594 3.962768 3.393847 2.184294 1.089240 12 H 2.187606 3.499590 3.923232 3.441882 2.129686 13 H 2.144643 2.776336 4.224923 4.922866 4.603126 14 H 2.776336 2.144643 3.454391 4.603126 4.922866 15 S 3.365052 3.365053 4.272213 4.950273 4.950272 16 O 3.974802 3.974798 4.469531 4.879554 4.879557 17 O 4.142148 4.142149 5.269791 6.105699 6.105698 18 H 2.137331 3.487492 4.664318 4.877878 4.043821 19 H 3.487492 2.137331 2.701817 4.043821 4.877878 6 7 8 9 10 6 C 0.000000 7 C 2.441527 0.000000 8 C 3.781101 2.942301 0.000000 9 H 3.923232 4.659241 2.637747 0.000000 10 H 3.393847 5.305292 4.573134 2.493009 0.000000 11 H 2.134057 4.573134 5.305292 4.305647 2.458133 12 H 1.090263 2.637747 4.659241 5.013362 4.305647 13 H 3.454391 1.081259 2.704528 4.929657 6.006877 14 H 4.224923 2.704528 1.081259 3.718939 5.563135 15 S 4.272211 3.308167 3.308167 4.736670 5.829546 16 O 4.469537 4.216904 4.216894 4.918210 5.591154 17 O 5.269789 3.687912 3.687913 5.649165 7.034103 18 H 2.701817 1.080234 4.022494 5.614488 5.936934 19 H 4.664318 4.022494 1.080234 2.437419 4.764890 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 H 5.563135 3.718939 0.000000 14 H 6.006877 4.929657 2.088621 0.000000 15 S 5.829545 4.736667 3.214149 3.214147 0.000000 16 O 5.591159 4.918220 4.390620 4.390612 1.404301 17 O 7.034101 5.649162 3.192800 3.192799 1.406016 18 H 4.764890 2.437419 1.798957 3.727433 3.909130 19 H 5.936934 5.614488 3.727433 1.798957 3.909131 16 17 18 19 16 O 0.000000 17 O 2.636916 0.000000 18 H 4.705574 4.231669 0.000000 19 H 4.705560 4.231671 5.102656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264285 0.5998114 0.5881347 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5210145479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000068 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) = -0.121337576072E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-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 0.000199931 -0.000004963 -0.000260288 2 6 0.000199912 0.000004961 -0.000260255 3 6 0.000093753 -0.000007658 -0.000099222 4 6 -0.000023479 0.000004842 0.000049887 5 6 -0.000023486 -0.000004841 0.000049904 6 6 0.000093757 0.000007656 -0.000099242 7 6 0.000302340 0.000007603 -0.000396433 8 6 0.000302347 -0.000007603 -0.000396449 9 1 0.000008319 -0.000000809 -0.000009524 10 1 -0.000012468 -0.000001127 0.000012325 11 1 -0.000012469 0.000001127 0.000012328 12 1 0.000008322 0.000000808 -0.000009530 13 1 0.000032961 0.000000473 -0.000040724 14 1 0.000032971 -0.000000478 -0.000040742 15 16 -0.000525685 -0.000000011 0.000900571 16 8 -0.000722186 0.000000014 0.000526637 17 8 -0.000006252 0.000000004 0.000131190 18 1 0.000025712 0.000000574 -0.000035222 19 1 0.000025700 -0.000000574 -0.000035211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900571 RMS 0.000216431 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005492503 at pt 95 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.77108 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847453 -0.744153 -0.894714 2 6 0 0.847454 0.744150 -0.894715 3 6 0 1.919998 1.416511 -0.141232 4 6 0 2.870397 0.729150 0.520485 5 6 0 2.870396 -0.729154 0.520487 6 6 0 1.919996 -1.416515 -0.141230 7 6 0 -0.079924 -1.471088 -1.540682 8 6 0 -0.079922 1.471084 -1.540684 9 1 0 1.906906 2.506667 -0.148584 10 1 0 3.663159 1.229057 1.075511 11 1 0 3.663157 -1.229062 1.075514 12 1 0 1.906902 -2.506672 -0.148579 13 1 0 -0.885831 -1.043949 -2.121341 14 1 0 -0.885831 1.043945 -2.121342 15 16 0 -2.026784 0.000000 0.724459 16 8 0 -1.708687 0.000014 2.092295 17 8 0 -3.158620 -0.000001 -0.109707 18 1 0 -0.088959 -2.551237 -1.547312 19 1 0 -0.088957 2.551234 -1.547315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527164 1.473145 0.000000 4 C 2.875015 2.468869 1.346697 0.000000 5 C 2.468869 2.875015 2.438238 1.458304 0.000000 6 C 1.473145 2.527164 2.833026 2.438238 1.346697 7 C 1.343777 2.486881 3.781055 4.218276 3.674680 8 C 2.486881 1.343777 2.441542 3.674680 4.218276 9 H 3.499569 2.187606 1.090260 2.129680 3.441876 10 H 3.962770 3.470608 2.134060 1.089235 2.184289 11 H 3.470608 3.962770 3.393837 2.184289 1.089235 12 H 2.187606 3.499569 3.923211 3.441876 2.129680 13 H 2.144473 2.776002 4.224615 4.922639 4.602998 14 H 2.776002 2.144473 3.454318 4.602998 4.922639 15 S 3.381823 3.381823 4.281707 4.955366 4.955366 16 O 4.001232 4.001227 4.490263 4.895941 4.895944 17 O 4.149533 4.149533 5.272558 6.105559 6.105559 18 H 2.137359 3.487453 4.664332 4.877962 4.043954 19 H 3.487453 2.137359 2.701956 4.043954 4.877962 6 7 8 9 10 6 C 0.000000 7 C 2.441542 0.000000 8 C 3.781055 2.942172 0.000000 9 H 3.923211 4.659181 2.637776 0.000000 10 H 3.393837 5.305273 4.573151 2.493014 0.000000 11 H 2.134060 4.573151 5.305273 4.305637 2.458119 12 H 1.090260 2.637776 4.659181 5.013339 4.305637 13 H 3.454318 1.081249 2.704079 4.929303 6.006641 14 H 4.224615 2.704079 1.081249 3.718966 5.563042 15 S 4.281706 3.329449 3.329449 4.745472 5.831747 16 O 4.490270 4.244471 4.244461 4.937343 5.603670 17 O 5.272556 3.700022 3.700023 5.651942 7.032211 18 H 2.701956 1.080208 4.022337 5.614474 5.937021 19 H 4.664332 4.022337 1.080208 2.437602 4.765054 11 12 13 14 15 11 H 0.000000 12 H 2.493014 0.000000 13 H 5.563042 3.718966 0.000000 14 H 6.006641 4.929303 2.087894 0.000000 15 S 5.831746 4.745470 3.238854 3.238854 0.000000 16 O 5.603675 4.937355 4.418334 4.418327 1.404336 17 O 7.032210 5.651940 3.209683 3.209684 1.406017 18 H 4.765054 2.437602 1.799009 3.726909 3.927457 19 H 5.937021 5.614474 3.726909 1.799009 3.927458 16 17 18 19 16 O 0.000000 17 O 2.636497 0.000000 18 H 4.730659 4.242444 0.000000 19 H 4.730645 4.242446 5.102471 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178486 0.5980785 0.5851865 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2379009487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000373 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000067 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) = -0.122291794451E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.82D-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 0.000192990 -0.000004898 -0.000249938 2 6 0.000193006 0.000004895 -0.000249965 3 6 0.000090921 -0.000007460 -0.000096288 4 6 -0.000021304 0.000004676 0.000044915 5 6 -0.000021295 -0.000004678 0.000044897 6 6 0.000090921 0.000007459 -0.000096271 7 6 0.000291638 0.000007367 -0.000379481 8 6 0.000291623 -0.000007373 -0.000379457 9 1 0.000008039 -0.000000788 -0.000009190 10 1 -0.000011881 -0.000001094 0.000011429 11 1 -0.000011879 0.000001094 0.000011426 12 1 0.000008036 0.000000788 -0.000009184 13 1 0.000031968 0.000000393 -0.000038964 14 1 0.000031957 -0.000000389 -0.000038946 15 16 -0.000509282 -0.000000012 0.000871707 16 8 -0.000705117 0.000000006 0.000505760 17 8 0.000000139 0.000000014 0.000124773 18 1 0.000024754 0.000000541 -0.000033607 19 1 0.000024765 -0.000000541 -0.000033617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871707 RMS 0.000209220 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005718112 at pt 95 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01538 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852884 -0.744142 -0.901697 2 6 0 0.852885 0.744138 -0.901698 3 6 0 1.922464 1.416501 -0.143999 4 6 0 2.869996 0.729151 0.521827 5 6 0 2.869995 -0.729155 0.521829 6 6 0 1.922461 -1.416506 -0.143996 7 6 0 -0.071863 -1.471025 -1.551437 8 6 0 -0.071862 1.471022 -1.551438 9 1 0 1.909585 2.506656 -0.151675 10 1 0 3.660455 1.229051 1.080124 11 1 0 3.660453 -1.229055 1.080127 12 1 0 1.909580 -2.506660 -0.151669 13 1 0 -0.875920 -1.043605 -2.134433 14 1 0 -0.875921 1.043602 -2.134432 15 16 0 -2.032077 0.000000 0.733505 16 8 0 -1.723436 0.000014 2.103545 17 8 0 -3.158907 -0.000001 -0.107417 18 1 0 -0.080789 -2.551149 -1.558508 19 1 0 -0.080787 2.551145 -1.558511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527150 1.473153 0.000000 4 C 2.875022 2.468884 1.346697 0.000000 5 C 2.468884 2.875022 2.438234 1.458306 0.000000 6 C 1.473153 2.527150 2.833007 2.438234 1.346697 7 C 1.343756 2.486819 3.781010 4.218262 3.674688 8 C 2.486819 1.343756 2.441556 3.674688 4.218262 9 H 3.499548 2.187606 1.090257 2.129676 3.441870 10 H 3.962772 3.470621 2.134064 1.089230 2.184283 11 H 3.470621 3.962772 3.393827 2.184283 1.089230 12 H 2.187606 3.499548 3.923190 3.441870 2.129676 13 H 2.144314 2.775685 4.224324 4.922426 4.602878 14 H 2.775685 2.144314 3.454249 4.602878 4.922426 15 S 3.398622 3.398622 4.291257 4.960523 4.960522 16 O 4.027738 4.027733 4.511151 4.912545 4.912548 17 O 4.156812 4.156813 5.275239 6.105349 6.105348 18 H 2.137386 3.487414 4.664344 4.878042 4.044081 19 H 3.487414 2.137386 2.702087 4.044080 4.878042 6 7 8 9 10 6 C 0.000000 7 C 2.441556 0.000000 8 C 3.781010 2.942047 0.000000 9 H 3.923190 4.659122 2.637804 0.000000 10 H 3.393827 5.305255 4.573168 2.493020 0.000000 11 H 2.134064 4.573168 5.305255 4.305626 2.458106 12 H 1.090257 2.637804 4.659122 5.013316 4.305626 13 H 3.454249 1.081240 2.703653 4.928968 6.006417 14 H 4.224324 2.703653 1.081240 3.718991 5.562955 15 S 4.291255 3.350718 3.350718 4.754321 5.834007 16 O 4.511157 4.272066 4.272056 4.956623 5.616423 17 O 5.275237 3.712000 3.712000 5.654634 7.030258 18 H 2.702087 1.080184 4.022187 5.614459 5.937104 19 H 4.664344 4.022187 1.080184 2.437774 4.765209 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 5.562955 3.718991 0.000000 14 H 6.006417 4.928968 2.087207 0.000000 15 S 5.834005 4.754317 3.263568 3.263566 0.000000 16 O 5.616428 4.956633 4.446109 4.446100 1.404375 17 O 7.030256 5.654631 3.226442 3.226440 1.406021 18 H 4.765209 2.437774 1.799058 3.726413 3.945783 19 H 5.937103 5.614459 3.726413 1.799058 3.945784 16 17 18 19 16 O 0.000000 17 O 2.636082 0.000000 18 H 4.755771 4.253097 0.000000 19 H 4.755756 4.253098 5.102294 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094516 0.5963219 0.5822488 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9569677708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 0.000066 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) = -0.123212597212E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186194 -0.000004810 -0.000239930 2 6 0.000186179 0.000004809 -0.000239901 3 6 0.000088163 -0.000007271 -0.000093409 4 6 -0.000019301 0.000004537 0.000040250 5 6 -0.000019309 -0.000004536 0.000040268 6 6 0.000088169 0.000007270 -0.000093432 7 6 0.000280990 0.000007146 -0.000362924 8 6 0.000280997 -0.000007144 -0.000362940 9 1 0.000007767 -0.000000768 -0.000008867 10 1 -0.000011324 -0.000001065 0.000010578 11 1 -0.000011325 0.000001065 0.000010580 12 1 0.000007771 0.000000767 -0.000008875 13 1 0.000030930 0.000000319 -0.000037200 14 1 0.000030940 -0.000000325 -0.000037217 15 16 -0.000492787 -0.000000014 0.000843294 16 8 -0.000688103 0.000000015 0.000485189 17 8 0.000006411 0.000000005 0.000118660 18 1 0.000023825 0.000000515 -0.000032067 19 1 0.000023813 -0.000000515 -0.000032057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843294 RMS 0.000202126 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005962843 at pt 95 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25969 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858317 -0.744129 -0.908644 2 6 0 0.858317 0.744126 -0.908645 3 6 0 1.924944 1.416492 -0.146782 4 6 0 2.869632 0.729152 0.523083 5 6 0 2.869631 -0.729156 0.523084 6 6 0 1.924942 -1.416496 -0.146780 7 6 0 -0.063818 -1.470965 -1.562100 8 6 0 -0.063817 1.470961 -1.562101 9 1 0 1.912272 2.506644 -0.154769 10 1 0 3.657806 1.229045 1.084598 11 1 0 3.657804 -1.229049 1.084600 12 1 0 1.912269 -2.506648 -0.154765 13 1 0 -0.866012 -1.043279 -2.147448 14 1 0 -0.866011 1.043275 -2.147448 15 16 0 -2.037376 -0.000001 0.742568 16 8 0 -1.738352 0.000015 2.114781 17 8 0 -3.159078 -0.000001 -0.105193 18 1 0 -0.072643 -2.551063 -1.569579 19 1 0 -0.072641 2.551059 -1.569581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488255 0.000000 3 C 2.527135 1.473161 0.000000 4 C 2.875029 2.468898 1.346696 0.000000 5 C 2.468898 2.875029 2.438229 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438229 1.346696 7 C 1.343736 2.486757 3.780966 4.218250 3.674697 8 C 2.486757 1.343736 2.441570 3.674697 4.218250 9 H 3.499525 2.187606 1.090255 2.129671 3.441863 10 H 3.962773 3.470634 2.134068 1.089225 2.184277 11 H 3.470634 3.962773 3.393817 2.184277 1.089225 12 H 2.187606 3.499525 3.923168 3.441863 2.129671 13 H 2.144163 2.775385 4.224047 4.922224 4.602765 14 H 2.775385 2.144163 3.454184 4.602765 4.922224 15 S 3.415445 3.415445 4.300857 4.965740 4.965739 16 O 4.054323 4.054318 4.532197 4.929367 4.929371 17 O 4.163980 4.163980 5.277828 6.105059 6.105059 18 H 2.137412 3.487376 4.664354 4.878117 4.044201 19 H 3.487376 2.137412 2.702211 4.044201 4.878117 6 7 8 9 10 6 C 0.000000 7 C 2.441570 0.000000 8 C 3.780966 2.941925 0.000000 9 H 3.923168 4.659064 2.637831 0.000000 10 H 3.393817 5.305238 4.573185 2.493026 0.000000 11 H 2.134068 4.573185 5.305238 4.305615 2.458094 12 H 1.090255 2.637831 4.659064 5.013292 4.305615 13 H 3.454184 1.081232 2.703248 4.928649 6.006206 14 H 4.224047 2.703248 1.081232 3.719016 5.562873 15 S 4.300856 3.371967 3.371967 4.763213 5.836321 16 O 4.532205 4.299685 4.299676 4.976052 5.629415 17 O 5.277827 3.723835 3.723836 5.657236 7.028234 18 H 2.702211 1.080161 4.022041 5.614443 5.937181 19 H 4.664354 4.022041 1.080161 2.437939 4.765357 11 12 13 14 15 11 H 0.000000 12 H 2.493026 0.000000 13 H 5.562873 3.719015 0.000000 14 H 6.006206 4.928649 2.086555 0.000000 15 S 5.836320 4.763211 3.288269 3.288269 0.000000 16 O 5.629420 4.976065 4.473928 4.473921 1.404416 17 O 7.028233 5.657234 3.243052 3.243053 1.406028 18 H 4.765357 2.437938 1.799105 3.725941 3.964104 19 H 5.937181 5.614443 3.725941 1.799105 3.964105 16 17 18 19 16 O 0.000000 17 O 2.635668 0.000000 18 H 4.780909 4.263617 0.000000 19 H 4.780894 4.263618 5.102123 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012371 0.5945423 0.5793226 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6782850559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000375 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000065 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) = -0.124100461372E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=6.67D-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 0.000179406 -0.000004742 -0.000230051 2 6 0.000179417 0.000004738 -0.000230074 3 6 0.000085453 -0.000007095 -0.000090622 4 6 -0.000017450 0.000004425 0.000035883 5 6 -0.000017439 -0.000004427 0.000035862 6 6 0.000085452 0.000007095 -0.000090603 7 6 0.000270359 0.000006935 -0.000346694 8 6 0.000270346 -0.000006941 -0.000346672 9 1 0.000007514 -0.000000748 -0.000008572 10 1 -0.000010794 -0.000001036 0.000009771 11 1 -0.000010792 0.000001036 0.000009770 12 1 0.000007511 0.000000748 -0.000008565 13 1 0.000029889 0.000000264 -0.000035491 14 1 0.000029879 -0.000000258 -0.000035476 15 16 -0.000476184 -0.000000014 0.000815166 16 8 -0.000671003 0.000000007 0.000464734 17 8 0.000012677 0.000000014 0.000112742 18 1 0.000022875 0.000000494 -0.000030550 19 1 0.000022885 -0.000000494 -0.000030557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815166 RMS 0.000195095 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006243070 at pt 95 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.50399 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863750 -0.744117 -0.915554 2 6 0 0.863751 0.744113 -0.915555 3 6 0 1.927440 1.416482 -0.149585 4 6 0 2.869306 0.729153 0.524252 5 6 0 2.869305 -0.729157 0.524254 6 6 0 1.927437 -1.416486 -0.149582 7 6 0 -0.055792 -1.470905 -1.572668 8 6 0 -0.055791 1.470901 -1.572669 9 1 0 1.914972 2.506632 -0.157874 10 1 0 3.655212 1.229038 1.088934 11 1 0 3.655210 -1.229043 1.088937 12 1 0 1.914967 -2.506636 -0.157868 13 1 0 -0.856113 -1.042967 -2.160377 14 1 0 -0.856114 1.042964 -2.160376 15 16 0 -2.042679 -0.000001 0.751649 16 8 0 -1.753437 0.000015 2.126002 17 8 0 -3.159126 0.000000 -0.103036 18 1 0 -0.064525 -2.550980 -1.580525 19 1 0 -0.064523 2.550976 -1.580528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527119 1.473168 0.000000 4 C 2.875034 2.468911 1.346696 0.000000 5 C 2.468911 2.875034 2.438224 1.458309 0.000000 6 C 1.473168 2.527120 2.832968 2.438224 1.346696 7 C 1.343718 2.486697 3.780923 4.218238 3.674706 8 C 2.486697 1.343718 2.441585 3.674706 4.218238 9 H 3.499502 2.187606 1.090252 2.129667 3.441857 10 H 3.962773 3.470646 2.134072 1.089219 2.184271 11 H 3.470646 3.962773 3.393807 2.184271 1.089219 12 H 2.187606 3.499502 3.923147 3.441857 2.129667 13 H 2.144021 2.775098 4.223783 4.922031 4.602658 14 H 2.775099 2.144021 3.454123 4.602658 4.922032 15 S 3.432289 3.432289 4.310510 4.971013 4.971012 16 O 4.080988 4.080983 4.553409 4.946413 4.946416 17 O 4.171023 4.171023 5.280317 6.104683 6.104682 18 H 2.137437 3.487337 4.664362 4.878189 4.044316 19 H 3.487337 2.137437 2.702330 4.044316 4.878189 6 7 8 9 10 6 C 0.000000 7 C 2.441585 0.000000 8 C 3.780923 2.941806 0.000000 9 H 3.923147 4.659008 2.637857 0.000000 10 H 3.393807 5.305221 4.573202 2.493032 0.000000 11 H 2.134072 4.573202 5.305221 4.305604 2.458081 12 H 1.090252 2.637857 4.659008 5.013268 4.305604 13 H 3.454123 1.081224 2.702860 4.928345 6.006004 14 H 4.223783 2.702860 1.081224 3.719039 5.562796 15 S 4.310508 3.393189 3.393189 4.772153 5.838687 16 O 4.553416 4.327328 4.327317 4.995643 5.642650 17 O 5.280316 3.735514 3.735513 5.659743 7.026132 18 H 2.702330 1.080139 4.021898 5.614426 5.937255 19 H 4.664362 4.021898 1.080139 2.438095 4.765498 11 12 13 14 15 11 H 0.000000 12 H 2.493032 0.000000 13 H 5.562796 3.719039 0.000000 14 H 6.006004 4.928345 2.085931 0.000000 15 S 5.838685 4.772149 3.312947 3.312945 0.000000 16 O 5.642655 4.995654 4.501783 4.501774 1.404460 17 O 7.026131 5.659740 3.259495 3.259492 1.406037 18 H 4.765498 2.438096 1.799150 3.725489 3.982415 19 H 5.937255 5.614426 3.725489 1.799150 3.982415 16 17 18 19 16 O 0.000000 17 O 2.635256 0.000000 18 H 4.806074 4.273995 0.000000 19 H 4.806058 4.273995 5.101956 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932049 0.5927405 0.5764088 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4019247086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000064 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) = -0.124955628196E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.07D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.59D-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 0.000172630 -0.000004641 -0.000220308 2 6 0.000172618 0.000004641 -0.000220282 3 6 0.000082757 -0.000006917 -0.000087824 4 6 -0.000015667 0.000004314 0.000031696 5 6 -0.000015676 -0.000004313 0.000031713 6 6 0.000082762 0.000006916 -0.000087846 7 6 0.000259642 0.000006727 -0.000330623 8 6 0.000259648 -0.000006725 -0.000330637 9 1 0.000007258 -0.000000731 -0.000008274 10 1 -0.000010274 -0.000001009 0.000008992 11 1 -0.000010274 0.000001009 0.000008992 12 1 0.000007262 0.000000730 -0.000008282 13 1 0.000028795 0.000000206 -0.000033765 14 1 0.000028803 -0.000000213 -0.000033778 15 16 -0.000459428 -0.000000016 0.000787150 16 8 -0.000653715 0.000000016 0.000444293 17 8 0.000018973 0.000000006 0.000106945 18 1 0.000021949 0.000000473 -0.000029084 19 1 0.000021939 -0.000000474 -0.000029078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787150 RMS 0.000188086 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006553322 at pt 143 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74829 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869182 -0.744104 -0.922426 2 6 0 0.869182 0.744100 -0.922427 3 6 0 1.929952 1.416472 -0.152409 4 6 0 2.869018 0.729153 0.525336 5 6 0 2.869017 -0.729157 0.525337 6 6 0 1.929950 -1.416477 -0.152407 7 6 0 -0.047790 -1.470847 -1.583139 8 6 0 -0.047789 1.470843 -1.583140 9 1 0 1.917684 2.506620 -0.160991 10 1 0 3.652674 1.229032 1.093132 11 1 0 3.652672 -1.229036 1.093134 12 1 0 1.917682 -2.506624 -0.160987 13 1 0 -0.846236 -1.042669 -2.173206 14 1 0 -0.846235 1.042665 -2.173207 15 16 0 -2.047984 -0.000001 0.760749 16 8 0 -1.768701 0.000015 2.137207 17 8 0 -3.159041 0.000000 -0.100952 18 1 0 -0.056439 -2.550899 -1.591348 19 1 0 -0.056437 2.550895 -1.591350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527103 1.473175 0.000000 4 C 2.875039 2.468924 1.346697 0.000000 5 C 2.468924 2.875039 2.438219 1.458310 0.000000 6 C 1.473175 2.527103 2.832949 2.438219 1.346697 7 C 1.343701 2.486638 3.780881 4.218226 3.674716 8 C 2.486638 1.343701 2.441599 3.674716 4.218226 9 H 3.499478 2.187605 1.090250 2.129664 3.441850 10 H 3.962773 3.470657 2.134075 1.089214 2.184265 11 H 3.470657 3.962773 3.393797 2.184265 1.089214 12 H 2.187605 3.499478 3.923125 3.441850 2.129664 13 H 2.143886 2.774824 4.223531 4.921849 4.602557 14 H 2.774824 2.143886 3.454066 4.602557 4.921849 15 S 3.449148 3.449149 4.320211 4.976343 4.976343 16 O 4.107736 4.107731 4.574792 4.963689 4.963693 17 O 4.177929 4.177929 5.282697 6.104211 6.104211 18 H 2.137460 3.487298 4.664368 4.878257 4.044427 19 H 3.487298 2.137460 2.702445 4.044427 4.878257 6 7 8 9 10 6 C 0.000000 7 C 2.441599 0.000000 8 C 3.780881 2.941689 0.000000 9 H 3.923125 4.658952 2.637883 0.000000 10 H 3.393797 5.305205 4.573219 2.493039 0.000000 11 H 2.134075 4.573219 5.305205 4.305594 2.458069 12 H 1.090250 2.637883 4.658952 5.013243 4.305594 13 H 3.454066 1.081218 2.702487 4.928054 6.005812 14 H 4.223531 2.702487 1.081218 3.719063 5.562723 15 S 4.320210 3.414377 3.414377 4.781137 5.841104 16 O 4.574800 4.354991 4.354980 5.015398 5.656136 17 O 5.282696 3.747018 3.747018 5.662145 7.023946 18 H 2.702444 1.080118 4.021759 5.614408 5.937325 19 H 4.664368 4.021759 1.080118 2.438246 4.765634 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 H 5.562723 3.719063 0.000000 14 H 6.005812 4.928054 2.085333 0.000000 15 S 5.841103 4.781135 3.337581 3.337581 0.000000 16 O 5.656142 5.015411 4.529658 4.529650 1.404506 17 O 7.023945 5.662144 3.275739 3.275738 1.406050 18 H 4.765634 2.438246 1.799193 3.725055 4.000711 19 H 5.937325 5.614408 3.725055 1.799193 4.000712 16 17 18 19 16 O 0.000000 17 O 2.634844 0.000000 18 H 4.831266 4.284215 0.000000 19 H 4.831250 4.284215 5.101793 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853557 0.5909170 0.5735081 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1279596207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000063 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) = -0.125778172260E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.97D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.30D-09 Max=6.49D-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 0.000165784 -0.000004558 -0.000210567 2 6 0.000165795 0.000004552 -0.000210591 3 6 0.000080069 -0.000006741 -0.000085067 4 6 -0.000013952 0.000004206 0.000027716 5 6 -0.000013942 -0.000004207 0.000027698 6 6 0.000080069 0.000006740 -0.000085052 7 6 0.000248836 0.000006514 -0.000314699 8 6 0.000248822 -0.000006520 -0.000314677 9 1 0.000007013 -0.000000711 -0.000007994 10 1 -0.000009762 -0.000000982 0.000008240 11 1 -0.000009761 0.000000981 0.000008240 12 1 0.000007009 0.000000711 -0.000007986 13 1 0.000027691 0.000000166 -0.000032079 14 1 0.000027682 -0.000000159 -0.000032065 15 16 -0.000442519 -0.000000014 0.000759134 16 8 -0.000636170 0.000000007 0.000423785 17 8 0.000025333 0.000000013 0.000101224 18 1 0.000020997 0.000000456 -0.000027628 19 1 0.000021007 -0.000000455 -0.000027632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759134 RMS 0.000181073 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006905387 at pt 143 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.99259 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874610 -0.744091 -0.929259 2 6 0 0.874611 0.744087 -0.929260 3 6 0 1.932481 1.416463 -0.155256 4 6 0 2.868771 0.729153 0.526331 5 6 0 2.868770 -0.729158 0.526333 6 6 0 1.932479 -1.416467 -0.155253 7 6 0 -0.039817 -1.470789 -1.593507 8 6 0 -0.039816 1.470785 -1.593507 9 1 0 1.920414 2.506607 -0.164125 10 1 0 3.650197 1.229026 1.097189 11 1 0 3.650194 -1.229030 1.097192 12 1 0 1.920409 -2.506612 -0.164119 13 1 0 -0.836387 -1.042381 -2.185927 14 1 0 -0.836388 1.042377 -2.185925 15 16 0 -2.053288 -0.000001 0.769868 16 8 0 -1.784150 0.000015 2.148396 17 8 0 -3.158809 0.000000 -0.098947 18 1 0 -0.048389 -2.550819 -1.602045 19 1 0 -0.048387 2.550815 -1.602047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527087 1.473181 0.000000 4 C 2.875043 2.468936 1.346697 0.000000 5 C 2.468936 2.875043 2.438214 1.458311 0.000000 6 C 1.473181 2.527087 2.832930 2.438214 1.346697 7 C 1.343685 2.486579 3.780839 4.218215 3.674726 8 C 2.486579 1.343685 2.441613 3.674726 4.218215 9 H 3.499454 2.187605 1.090248 2.129660 3.441844 10 H 3.962772 3.470668 2.134079 1.089209 2.184259 11 H 3.470668 3.962772 3.393788 2.184259 1.089209 12 H 2.187605 3.499454 3.923103 3.441844 2.129660 13 H 2.143758 2.774562 4.223289 4.921674 4.602461 14 H 2.774562 2.143759 3.454012 4.602461 4.921674 15 S 3.466019 3.466020 4.329963 4.981730 4.981729 16 O 4.134569 4.134564 4.596355 4.981206 4.981209 17 O 4.184682 4.184682 5.284958 6.103635 6.103635 18 H 2.137483 3.487259 4.664373 4.878322 4.044534 19 H 3.487259 2.137483 2.702554 4.044534 4.878322 6 7 8 9 10 6 C 0.000000 7 C 2.441614 0.000000 8 C 3.780839 2.941573 0.000000 9 H 3.923103 4.658897 2.637909 0.000000 10 H 3.393788 5.305190 4.573236 2.493045 0.000000 11 H 2.134079 4.573236 5.305190 4.305583 2.458056 12 H 1.090248 2.637909 4.658897 5.013219 4.305583 13 H 3.454012 1.081212 2.702127 4.927774 6.005628 14 H 4.223289 2.702127 1.081212 3.719086 5.562654 15 S 4.329960 3.435524 3.435523 4.790170 5.843576 16 O 4.596362 4.382671 4.382659 5.035330 5.669887 17 O 5.284957 3.758330 3.758329 5.664436 7.021667 18 H 2.702555 1.080098 4.021622 5.614389 5.937392 19 H 4.664373 4.021622 1.080098 2.438391 4.765765 11 12 13 14 15 11 H 0.000000 12 H 2.493045 0.000000 13 H 5.562654 3.719087 0.000000 14 H 6.005628 4.927774 2.084758 0.000000 15 S 5.843574 4.790167 3.362161 3.362159 0.000000 16 O 5.669892 5.035341 4.557543 4.557533 1.404555 17 O 7.021666 5.664434 3.291761 3.291758 1.406064 18 H 4.765766 2.438391 1.799234 3.724637 4.018988 19 H 5.937392 5.614389 3.724637 1.799234 4.018988 16 17 18 19 16 O 0.000000 17 O 2.634433 0.000000 18 H 4.856483 4.294263 0.000000 19 H 4.856467 4.294262 5.101634 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776900 0.5890723 0.5706213 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8564653566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000061 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) = -0.126568062473E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.37D-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 0.000158892 -0.000004439 -0.000200883 2 6 0.000158878 0.000004442 -0.000200854 3 6 0.000077361 -0.000006554 -0.000082248 4 6 -0.000012231 0.000004086 0.000023845 5 6 -0.000012239 -0.000004087 0.000023860 6 6 0.000077363 0.000006553 -0.000082266 7 6 0.000237887 0.000006296 -0.000298818 8 6 0.000237894 -0.000006293 -0.000298834 9 1 0.000006762 -0.000000692 -0.000007703 10 1 -0.000009248 -0.000000953 0.000007506 11 1 -0.000009249 0.000000954 0.000007505 12 1 0.000006766 0.000000692 -0.000007712 13 1 0.000026538 0.000000117 -0.000030375 14 1 0.000026546 -0.000000125 -0.000030389 15 16 -0.000425487 -0.000000018 0.000731052 16 8 -0.000618317 0.000000017 0.000403156 17 8 0.000031777 0.000000006 0.000095551 18 1 0.000020059 0.000000438 -0.000026199 19 1 0.000020048 -0.000000439 -0.000026194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731052 RMS 0.000174041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007302265 at pt 143 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23690 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.880032 -0.744078 -0.936051 2 6 0 0.880032 0.744074 -0.936051 3 6 0 1.935029 1.416453 -0.158126 4 6 0 2.868567 0.729154 0.527235 5 6 0 2.868567 -0.729158 0.527236 6 6 0 1.935027 -1.416457 -0.158124 7 6 0 -0.031878 -1.470732 -1.603767 8 6 0 -0.031877 1.470727 -1.603768 9 1 0 1.923158 2.506595 -0.167275 10 1 0 3.647784 1.229020 1.101100 11 1 0 3.647782 -1.229024 1.101102 12 1 0 1.923156 -2.506600 -0.167271 13 1 0 -0.826580 -1.042104 -2.198523 14 1 0 -0.826580 1.042100 -2.198523 15 16 0 -2.058589 -0.000001 0.779008 16 8 0 -1.799794 0.000016 2.159567 17 8 0 -3.158419 0.000000 -0.097028 18 1 0 -0.040380 -2.550741 -1.612613 19 1 0 -0.040379 2.550737 -1.612615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527070 1.473187 0.000000 4 C 2.875046 2.468948 1.346698 0.000000 5 C 2.468948 2.875046 2.438208 1.458311 0.000000 6 C 1.473187 2.527070 2.832910 2.438208 1.346698 7 C 1.343670 2.486521 3.780798 4.218205 3.674736 8 C 2.486521 1.343670 2.441628 3.674736 4.218205 9 H 3.499430 2.187604 1.090245 2.129658 3.441837 10 H 3.962771 3.470678 2.134083 1.089204 2.184252 11 H 3.470678 3.962771 3.393778 2.184252 1.089204 12 H 2.187604 3.499430 3.923081 3.441837 2.129658 13 H 2.143637 2.774309 4.223057 4.921507 4.602370 14 H 2.774309 2.143637 3.453961 4.602370 4.921507 15 S 3.482896 3.482897 4.339763 4.987176 4.987176 16 O 4.161489 4.161483 4.618105 4.998974 4.998979 17 O 4.191264 4.191264 5.287087 6.102945 6.102945 18 H 2.137505 3.487220 4.664376 4.878385 4.044638 19 H 3.487220 2.137505 2.702661 4.044638 4.878385 6 7 8 9 10 6 C 0.000000 7 C 2.441628 0.000000 8 C 3.780798 2.941459 0.000000 9 H 3.923081 4.658842 2.637935 0.000000 10 H 3.393778 5.305174 4.573253 2.493052 0.000000 11 H 2.134083 4.573253 5.305174 4.305573 2.458044 12 H 1.090245 2.637935 4.658842 5.013195 4.305573 13 H 3.453961 1.081207 2.701779 4.927504 6.005452 14 H 4.223057 2.701779 1.081207 3.719110 5.562588 15 S 4.339762 3.456620 3.456621 4.799249 5.846104 16 O 4.618114 4.410364 4.410353 5.055443 5.683916 17 O 5.287086 3.769427 3.769426 5.666603 7.019288 18 H 2.702661 1.080080 4.021488 5.614369 5.937456 19 H 4.664376 4.021488 1.080080 2.438531 4.765892 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 H 5.562588 3.719110 0.000000 14 H 6.005452 4.927504 2.084204 0.000000 15 S 5.846102 4.799247 3.386667 3.386667 0.000000 16 O 5.683922 5.055458 4.585423 4.585415 1.404606 17 O 7.019287 5.666603 3.307527 3.307526 1.406082 18 H 4.765892 2.438531 1.799274 3.724233 4.037238 19 H 5.937456 5.614369 3.724233 1.799274 4.037239 16 17 18 19 16 O 0.000000 17 O 2.634024 0.000000 18 H 4.881725 4.304120 0.000000 19 H 4.881708 4.304119 5.101479 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702094 0.5872068 0.5677492 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5875215850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 0.000060 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) = -0.127325214683E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.08D-09 Max=6.20D-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 0.000151892 -0.000004337 -0.000191131 2 6 0.000151902 0.000004330 -0.000191155 3 6 0.000074642 -0.000006363 -0.000079441 4 6 -0.000010523 0.000003972 0.000020131 5 6 -0.000010515 -0.000003973 0.000020115 6 6 0.000074645 0.000006362 -0.000079428 7 6 0.000226832 0.000006067 -0.000283032 8 6 0.000226819 -0.000006073 -0.000283011 9 1 0.000006518 -0.000000673 -0.000007427 10 1 -0.000008730 -0.000000926 0.000006791 11 1 -0.000008730 0.000000926 0.000006793 12 1 0.000006515 0.000000673 -0.000007420 13 1 0.000025371 0.000000086 -0.000028705 14 1 0.000025362 -0.000000078 -0.000028691 15 16 -0.000408345 -0.000000024 0.000702858 16 8 -0.000600147 0.000000009 0.000382382 17 8 0.000038293 0.000000021 0.000089927 18 1 0.000019094 0.000000421 -0.000024776 19 1 0.000019105 -0.000000421 -0.000024780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702858 RMS 0.000166984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007754131 at pt 143 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.48120 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885443 -0.744065 -0.942797 2 6 0 0.885444 0.744060 -0.942797 3 6 0 1.937597 1.416443 -0.161022 4 6 0 2.868412 0.729154 0.528043 5 6 0 2.868411 -0.729158 0.528045 6 6 0 1.937594 -1.416448 -0.161019 7 6 0 -0.023980 -1.470675 -1.613914 8 6 0 -0.023980 1.470671 -1.613914 9 1 0 1.925923 2.506583 -0.170447 10 1 0 3.645444 1.229014 1.104858 11 1 0 3.645442 -1.229018 1.104861 12 1 0 1.925919 -2.506588 -0.170442 13 1 0 -0.816825 -1.041836 -2.210984 14 1 0 -0.816826 1.041832 -2.210982 15 16 0 -2.063887 -0.000002 0.788170 16 8 0 -1.815644 0.000016 2.170719 17 8 0 -3.157857 0.000001 -0.095203 18 1 0 -0.032418 -2.550665 -1.623049 19 1 0 -0.032417 2.550661 -1.623050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527052 1.473193 0.000000 4 C 2.875049 2.468959 1.346698 0.000000 5 C 2.468959 2.875049 2.438203 1.458312 0.000000 6 C 1.473193 2.527052 2.832891 2.438203 1.346698 7 C 1.343656 2.486464 3.780758 4.218194 3.674747 8 C 2.486464 1.343656 2.441643 3.674747 4.218194 9 H 3.499405 2.187603 1.090243 2.129655 3.441830 10 H 3.962768 3.470688 2.134087 1.089199 2.184246 11 H 3.470688 3.962768 3.393768 2.184246 1.089199 12 H 2.187603 3.499405 3.923060 3.441830 2.129655 13 H 2.143521 2.774066 4.222833 4.921346 4.602283 14 H 2.774066 2.143522 3.453913 4.602283 4.921346 15 S 3.499774 3.499775 4.349615 4.992685 4.992684 16 O 4.188497 4.188492 4.640054 5.017012 5.017015 17 O 4.197657 4.197656 5.289072 6.102132 6.102132 18 H 2.137526 3.487181 4.664379 4.878445 4.044738 19 H 3.487181 2.137526 2.702763 4.044738 4.878445 6 7 8 9 10 6 C 0.000000 7 C 2.441643 0.000000 8 C 3.780758 2.941346 0.000000 9 H 3.923060 4.658788 2.637960 0.000000 10 H 3.393768 5.305160 4.573270 2.493058 0.000000 11 H 2.134087 4.573270 5.305160 4.305563 2.458032 12 H 1.090243 2.637960 4.658788 5.013171 4.305563 13 H 3.453913 1.081202 2.701442 4.927244 6.005282 14 H 4.222833 2.701442 1.081202 3.719133 5.562526 15 S 4.349612 3.477658 3.477658 4.808378 5.848695 16 O 4.640061 4.438067 4.438055 5.075752 5.698243 17 O 5.289072 3.780285 3.780283 5.668636 7.016803 18 H 2.702763 1.080062 4.021355 5.614349 5.937518 19 H 4.664379 4.021355 1.080062 2.438666 4.766015 11 12 13 14 15 11 H 0.000000 12 H 2.493058 0.000000 13 H 5.562526 3.719133 0.000000 14 H 6.005282 4.927245 2.083668 0.000000 15 S 5.848693 4.808374 3.411086 3.411084 0.000000 16 O 5.698249 5.075765 4.613287 4.613277 1.404659 17 O 7.016802 5.668635 3.323008 3.323004 1.406101 18 H 4.766015 2.438667 1.799313 3.723842 4.055456 19 H 5.937518 5.614349 3.723842 1.799313 4.055457 16 17 18 19 16 O 0.000000 17 O 2.633617 0.000000 18 H 4.906989 4.313766 0.000000 19 H 4.906971 4.313763 5.101326 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629158 0.5853206 0.5648925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3212147520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000377 0.000000 -0.000484 Rot= 1.000000 0.000000 0.000059 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) = -0.128049533238E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.48D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144844 -0.000004209 -0.000181427 2 6 0.000144833 0.000004214 -0.000181400 3 6 0.000071904 -0.000006165 -0.000076565 4 6 -0.000008772 0.000003853 0.000016501 5 6 -0.000008779 -0.000003855 0.000016515 6 6 0.000071906 0.000006164 -0.000076582 7 6 0.000215632 0.000005831 -0.000267257 8 6 0.000215637 -0.000005827 -0.000267270 9 1 0.000006267 -0.000000652 -0.000007134 10 1 -0.000008206 -0.000000895 0.000006096 11 1 -0.000008205 0.000000895 0.000006094 12 1 0.000006271 0.000000652 -0.000007143 13 1 0.000024160 0.000000042 -0.000027020 14 1 0.000024169 -0.000000052 -0.000027033 15 16 -0.000391167 -0.000000026 0.000674559 16 8 -0.000581651 0.000000021 0.000361445 17 8 0.000044880 0.000000009 0.000084361 18 1 0.000018145 0.000000404 -0.000023373 19 1 0.000018132 -0.000000405 -0.000023369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674559 RMS 0.000159908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008271536 at pt 143 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72550 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890843 -0.744051 -0.949494 2 6 0 0.890843 0.744047 -0.949494 3 6 0 1.940185 1.416434 -0.163944 4 6 0 2.868310 0.729153 0.528752 5 6 0 2.868309 -0.729158 0.528753 6 6 0 1.940184 -1.416438 -0.163942 7 6 0 -0.016130 -1.470620 -1.623939 8 6 0 -0.016130 1.470615 -1.623940 9 1 0 1.928706 2.506571 -0.173638 10 1 0 3.643185 1.229007 1.108457 11 1 0 3.643184 -1.229012 1.108459 12 1 0 1.928704 -2.506575 -0.173636 13 1 0 -0.807134 -1.041578 -2.223293 14 1 0 -0.807134 1.041573 -2.223293 15 16 0 -2.069179 -0.000002 0.797355 16 8 0 -1.831712 0.000017 2.181851 17 8 0 -3.157105 0.000001 -0.093484 18 1 0 -0.024510 -2.550591 -1.633345 19 1 0 -0.024509 2.550587 -1.633346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527034 1.473198 0.000000 4 C 2.875052 2.468970 1.346699 0.000000 5 C 2.468970 2.875052 2.438198 1.458311 0.000000 6 C 1.473198 2.527034 2.832872 2.438198 1.346699 7 C 1.343643 2.486408 3.780718 4.218184 3.674757 8 C 2.486408 1.343643 2.441657 3.674757 4.218184 9 H 3.499380 2.187602 1.090241 2.129653 3.441824 10 H 3.962765 3.470697 2.134091 1.089193 2.184239 11 H 3.470697 3.962765 3.393758 2.184239 1.089193 12 H 2.187602 3.499380 3.923038 3.441824 2.129653 13 H 2.143411 2.773832 4.222618 4.921192 4.602201 14 H 2.773832 2.143411 3.453868 4.602201 4.921192 15 S 3.516648 3.516649 4.359516 4.998261 4.998260 16 O 4.215597 4.215591 4.662209 5.035334 5.035338 17 O 4.203837 4.203837 5.290899 6.101186 6.101186 18 H 2.137547 3.487142 4.664381 4.878503 4.044835 19 H 3.487142 2.137547 2.702862 4.044835 4.878503 6 7 8 9 10 6 C 0.000000 7 C 2.441657 0.000000 8 C 3.780718 2.941235 0.000000 9 H 3.923038 4.658735 2.637985 0.000000 10 H 3.393758 5.305145 4.573286 2.493065 0.000000 11 H 2.134091 4.573286 5.305145 4.305553 2.458019 12 H 1.090241 2.637985 4.658735 5.013147 4.305553 13 H 3.453867 1.081198 2.701116 4.926994 6.005119 14 H 4.222618 2.701116 1.081198 3.719157 5.562466 15 S 4.359515 3.498627 3.498627 4.817554 5.851355 16 O 4.662219 4.465775 4.465763 5.096262 5.712888 17 O 5.290899 3.790876 3.790874 5.670520 7.014204 18 H 2.702862 1.080045 4.021226 5.614328 5.937577 19 H 4.664381 4.021226 1.080045 2.438797 4.766134 11 12 13 14 15 11 H 0.000000 12 H 2.493065 0.000000 13 H 5.562466 3.719157 0.000000 14 H 6.005119 4.926994 2.083151 0.000000 15 S 5.851353 4.817551 3.435397 3.435397 0.000000 16 O 5.712895 5.096278 4.641117 4.641109 1.404713 17 O 7.014205 5.670521 3.338164 3.338162 1.406121 18 H 4.766134 2.438797 1.799350 3.723464 4.073632 19 H 5.937577 5.614328 3.723464 1.799350 4.073633 16 17 18 19 16 O 0.000000 17 O 2.633213 0.000000 18 H 4.932271 4.323176 0.000000 19 H 4.932252 4.323173 5.101177 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558116 0.5834142 0.5620520 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0576361752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 0.000057 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) = -0.128740956918E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.87D-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 0.000137702 -0.000004084 -0.000171658 2 6 0.000137710 0.000004075 -0.000171682 3 6 0.000069156 -0.000005951 -0.000073687 4 6 -0.000007003 0.000003727 0.000013012 5 6 -0.000006995 -0.000003727 0.000012996 6 6 0.000069158 0.000005950 -0.000073673 7 6 0.000204353 0.000005573 -0.000251590 8 6 0.000204339 -0.000005579 -0.000251569 9 1 0.000006022 -0.000000630 -0.000006858 10 1 -0.000007668 -0.000000863 0.000005414 11 1 -0.000007668 0.000000864 0.000005416 12 1 0.000006019 0.000000631 -0.000006849 13 1 0.000022942 0.000000020 -0.000025371 14 1 0.000022933 -0.000000010 -0.000025357 15 16 -0.000374006 -0.000000026 0.000646167 16 8 -0.000562854 0.000000013 0.000340354 17 8 0.000051516 0.000000019 0.000078889 18 1 0.000017166 0.000000387 -0.000021975 19 1 0.000017178 -0.000000387 -0.000021977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646167 RMS 0.000152821 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008865031 at pt 143 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96980 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896225 -0.744038 -0.956137 2 6 0 0.896225 0.744033 -0.956138 3 6 0 1.942797 1.416424 -0.166895 4 6 0 2.868269 0.729153 0.529354 5 6 0 2.868268 -0.729158 0.529355 6 6 0 1.942795 -1.416429 -0.166892 7 6 0 -0.008336 -1.470565 -1.633834 8 6 0 -0.008336 1.470561 -1.633833 9 1 0 1.931513 2.506559 -0.176855 10 1 0 3.641019 1.229001 1.111883 11 1 0 3.641016 -1.229006 1.111886 12 1 0 1.931509 -2.506563 -0.176850 13 1 0 -0.797519 -1.041328 -2.235438 14 1 0 -0.797521 1.041324 -2.235435 15 16 0 -2.074465 -0.000003 0.806564 16 8 0 -1.848012 0.000017 2.192960 17 8 0 -3.156148 0.000002 -0.091879 18 1 0 -0.016661 -2.550518 -1.643495 19 1 0 -0.016661 2.550514 -1.643496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527017 1.473203 0.000000 4 C 2.875053 2.468980 1.346700 0.000000 5 C 2.468980 2.875053 2.438192 1.458311 0.000000 6 C 1.473203 2.527017 2.832853 2.438192 1.346700 7 C 1.343631 2.486353 3.780679 4.218174 3.674768 8 C 2.486353 1.343631 2.441671 3.674768 4.218174 9 H 3.499354 2.187601 1.090239 2.129651 3.441817 10 H 3.962762 3.470705 2.134094 1.089188 2.184232 11 H 3.470705 3.962762 3.393749 2.184232 1.089188 12 H 2.187601 3.499354 3.923017 3.441817 2.129651 13 H 2.143306 2.773607 4.222410 4.921044 4.602122 14 H 2.773607 2.143306 3.453825 4.602122 4.921045 15 S 3.533511 3.533512 4.369471 5.003911 5.003910 16 O 4.242790 4.242784 4.684587 5.053962 5.053966 17 O 4.209782 4.209781 5.292553 6.100098 6.100098 18 H 2.137567 3.487104 4.664382 4.878559 4.044929 19 H 3.487104 2.137567 2.702958 4.044928 4.878559 6 7 8 9 10 6 C 0.000000 7 C 2.441671 0.000000 8 C 3.780679 2.941126 0.000000 9 H 3.923017 4.658682 2.638009 0.000000 10 H 3.393749 5.305130 4.573303 2.493072 0.000000 11 H 2.134094 4.573303 5.305130 4.305543 2.458007 12 H 1.090239 2.638009 4.658682 5.013123 4.305543 13 H 3.453825 1.081195 2.700801 4.926752 6.004962 14 H 4.222410 2.700801 1.081195 3.719179 5.562410 15 S 4.369468 3.519515 3.519515 4.826782 5.854094 16 O 4.684596 4.493481 4.493468 5.116990 5.727878 17 O 5.292553 3.801173 3.801169 5.672244 7.011488 18 H 2.702958 1.080028 4.021100 5.614307 5.937634 19 H 4.664382 4.021100 1.080028 2.438923 4.766249 11 12 13 14 15 11 H 0.000000 12 H 2.493072 0.000000 13 H 5.562410 3.719180 0.000000 14 H 6.004962 4.926752 2.082651 0.000000 15 S 5.854092 4.826777 3.459584 3.459582 0.000000 16 O 5.727884 5.117004 4.668901 4.668890 1.404768 17 O 7.011487 5.672244 3.352960 3.352954 1.406144 18 H 4.766249 2.438924 1.799386 3.723099 4.091757 19 H 5.937634 5.614307 3.723099 1.799386 4.091758 16 17 18 19 16 O 0.000000 17 O 2.632814 0.000000 18 H 4.957566 4.332325 0.000000 19 H 4.957547 4.332321 5.101032 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4489002 0.5814875 0.5592284 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7968873871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000376 0.000000 -0.000478 Rot= 1.000000 0.000000 0.000056 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) = -0.129399479959E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.14D-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 0.000130533 -0.000003937 -0.000161948 2 6 0.000130524 0.000003944 -0.000161920 3 6 0.000066396 -0.000005726 -0.000070744 4 6 -0.000005171 0.000003595 0.000009599 5 6 -0.000005178 -0.000003598 0.000009613 6 6 0.000066398 0.000005726 -0.000070762 7 6 0.000192975 0.000005314 -0.000235982 8 6 0.000192979 -0.000005311 -0.000235994 9 1 0.000005771 -0.000000608 -0.000006560 10 1 -0.000007118 -0.000000829 0.000004755 11 1 -0.000007119 0.000000829 0.000004753 12 1 0.000005774 0.000000607 -0.000006569 13 1 0.000021686 -0.000000020 -0.000023713 14 1 0.000021695 0.000000009 -0.000023726 15 16 -0.000356915 -0.000000029 0.000617708 16 8 -0.000543806 0.000000023 0.000319121 17 8 0.000058169 0.000000011 0.000073567 18 1 0.000016210 0.000000369 -0.000020599 19 1 0.000016197 -0.000000370 -0.000020596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617708 RMS 0.000145740 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009551592 at pt 143 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21410 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901586 -0.744024 -0.962721 2 6 0 0.901586 0.744020 -0.962722 3 6 0 1.945434 1.416415 -0.169874 4 6 0 2.868295 0.729153 0.529842 5 6 0 2.868294 -0.729157 0.529843 6 6 0 1.945432 -1.416419 -0.169873 7 6 0 -0.000606 -1.470512 -1.643587 8 6 0 -0.000606 1.470508 -1.643587 9 1 0 1.934342 2.506547 -0.180093 10 1 0 3.638956 1.228995 1.115128 11 1 0 3.638954 -1.228999 1.115129 12 1 0 1.934340 -2.506551 -0.180091 13 1 0 -0.787998 -1.041087 -2.247397 14 1 0 -0.787998 1.041082 -2.247397 15 16 0 -2.079743 -0.000003 0.815798 16 8 0 -1.864558 0.000018 2.204044 17 8 0 -3.154967 0.000002 -0.090402 18 1 0 -0.008881 -2.550448 -1.653490 19 1 0 -0.008881 2.550443 -1.653491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526998 1.473207 0.000000 4 C 2.875055 2.468990 1.346701 0.000000 5 C 2.468990 2.875055 2.438187 1.458310 0.000000 6 C 1.473207 2.526998 2.832834 2.438187 1.346701 7 C 1.343620 2.486299 3.780641 4.218165 3.674778 8 C 2.486299 1.343620 2.441685 3.674778 4.218165 9 H 3.499329 2.187600 1.090237 2.129649 3.441811 10 H 3.962758 3.470713 2.134098 1.089183 2.184225 11 H 3.470713 3.962758 3.393739 2.184225 1.089183 12 H 2.187600 3.499329 3.922995 3.441810 2.129649 13 H 2.143206 2.773390 4.222211 4.920903 4.602047 14 H 2.773390 2.143206 3.453784 4.602047 4.920902 15 S 3.550355 3.550356 4.379479 5.009642 5.009641 16 O 4.270077 4.270070 4.707197 5.072917 5.072922 17 O 4.215465 4.215463 5.294018 6.098856 6.098857 18 H 2.137587 3.487066 4.664382 4.878613 4.045019 19 H 3.487066 2.137587 2.703051 4.045019 4.878613 6 7 8 9 10 6 C 0.000000 7 C 2.441685 0.000000 8 C 3.780641 2.941020 0.000000 9 H 3.922995 4.658630 2.638032 0.000000 10 H 3.393739 5.305116 4.573319 2.493079 0.000000 11 H 2.134098 4.573318 5.305116 4.305533 2.457994 12 H 1.090237 2.638032 4.658630 5.013098 4.305533 13 H 3.453784 1.081193 2.700496 4.926518 6.004811 14 H 4.222210 2.700496 1.081193 3.719202 5.562355 15 S 4.379477 3.540308 3.540309 4.836059 5.856923 16 O 4.707208 4.521177 4.521164 5.137941 5.743238 17 O 5.294019 3.811141 3.811137 5.673789 7.008645 18 H 2.703051 1.080012 4.020976 5.614286 5.937688 19 H 4.664382 4.020976 1.080012 2.439045 4.766360 11 12 13 14 15 11 H 0.000000 12 H 2.493079 0.000000 13 H 5.562355 3.719202 0.000000 14 H 6.004811 4.926518 2.082169 0.000000 15 S 5.856922 4.836056 3.483622 3.483622 0.000000 16 O 5.743245 5.137958 4.696617 4.696607 1.404825 17 O 7.008646 5.673791 3.367349 3.367346 1.406167 18 H 4.766360 2.439045 1.799422 3.722746 4.109820 19 H 5.937688 5.614286 3.722746 1.799422 4.109821 16 17 18 19 16 O 0.000000 17 O 2.632421 0.000000 18 H 4.982869 4.341186 0.000000 19 H 4.982849 4.341181 5.100891 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421855 0.5795406 0.5564225 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5390800231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000376 0.000000 -0.000475 Rot= 1.000000 0.000000 0.000054 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) = -0.130025178347E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.23D-09 Max=5.45D-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 0.000123322 -0.000003797 -0.000152226 2 6 0.000123328 0.000003785 -0.000152250 3 6 0.000063637 -0.000005484 -0.000067813 4 6 -0.000003303 0.000003443 0.000006338 5 6 -0.000003294 -0.000003442 0.000006321 6 6 0.000063640 0.000005483 -0.000067801 7 6 0.000181575 0.000005033 -0.000220539 8 6 0.000181562 -0.000005040 -0.000220518 9 1 0.000005526 -0.000000583 -0.000006279 10 1 -0.000006560 -0.000000792 0.000004114 11 1 -0.000006558 0.000000792 0.000004115 12 1 0.000005525 0.000000583 -0.000006273 13 1 0.000020429 -0.000000036 -0.000022097 14 1 0.000020421 0.000000047 -0.000022085 15 16 -0.000339999 -0.000000031 0.000589262 16 8 -0.000524532 0.000000013 0.000297766 17 8 0.000064813 0.000000023 0.000068429 18 1 0.000015227 0.000000351 -0.000019233 19 1 0.000015239 -0.000000350 -0.000019233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589262 RMS 0.000138685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010347718 at pt 191 Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45840 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906922 -0.744011 -0.969240 2 6 0 0.906922 0.744006 -0.969241 3 6 0 1.948099 1.416405 -0.172885 4 6 0 2.868398 0.729152 0.530209 5 6 0 2.868397 -0.729157 0.530211 6 6 0 1.948097 -1.416410 -0.172882 7 6 0 0.007050 -1.470461 -1.653189 8 6 0 0.007050 1.470456 -1.653188 9 1 0 1.937198 2.506535 -0.183359 10 1 0 3.637012 1.228988 1.118174 11 1 0 3.637010 -1.228993 1.118177 12 1 0 1.937195 -2.506539 -0.183354 13 1 0 -0.778582 -1.040854 -2.259156 14 1 0 -0.778584 1.040850 -2.259153 15 16 0 -2.085013 -0.000004 0.825057 16 8 0 -1.881366 0.000019 2.215100 17 8 0 -3.153543 0.000003 -0.089064 18 1 0 -0.001180 -2.550379 -1.663319 19 1 0 -0.001179 2.550375 -1.663319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526980 1.473211 0.000000 4 C 2.875056 2.468999 1.346703 0.000000 5 C 2.468999 2.875056 2.438181 1.458309 0.000000 6 C 1.473211 2.526980 2.832815 2.438181 1.346703 7 C 1.343609 2.486246 3.780604 4.218155 3.674788 8 C 2.486246 1.343609 2.441698 3.674788 4.218155 9 H 3.499304 2.187598 1.090234 2.129648 3.441804 10 H 3.962754 3.470720 2.134101 1.089177 2.184217 11 H 3.470720 3.962754 3.393729 2.184217 1.089177 12 H 2.187598 3.499303 3.922974 3.441804 2.129648 13 H 2.143110 2.773180 4.222018 4.920766 4.601975 14 H 2.773181 2.143110 3.453745 4.601975 4.920766 15 S 3.567173 3.567174 4.389544 5.015465 5.015463 16 O 4.297459 4.297452 4.730055 5.092225 5.092229 17 O 4.220858 4.220856 5.295278 6.097453 6.097453 18 H 2.137606 3.487029 4.664382 4.878665 4.045107 19 H 3.487029 2.137606 2.703140 4.045107 4.878665 6 7 8 9 10 6 C 0.000000 7 C 2.441698 0.000000 8 C 3.780604 2.940917 0.000000 9 H 3.922974 4.658580 2.638054 0.000000 10 H 3.393729 5.305101 4.573334 2.493087 0.000000 11 H 2.134101 4.573334 5.305101 4.305523 2.457981 12 H 1.090234 2.638054 4.658580 5.013074 4.305523 13 H 3.453745 1.081192 2.700202 4.926293 6.004666 14 H 4.222018 2.700203 1.081192 3.719224 5.562304 15 S 4.389540 3.560993 3.560993 4.845392 5.859856 16 O 4.730065 4.548855 4.548840 5.159134 5.759002 17 O 5.295279 3.820746 3.820741 5.675142 7.005674 18 H 2.703140 1.079997 4.020857 5.614265 5.937741 19 H 4.664382 4.020857 1.079997 2.439162 4.766466 11 12 13 14 15 11 H 0.000000 12 H 2.493087 0.000000 13 H 5.562304 3.719224 0.000000 14 H 6.004666 4.926293 2.081703 0.000000 15 S 5.859853 4.845387 3.507492 3.507490 0.000000 16 O 5.759009 5.159149 4.724247 4.724235 1.404882 17 O 7.005674 5.675144 3.381290 3.381284 1.406191 18 H 4.766467 2.439162 1.799456 3.722405 4.127807 19 H 5.937740 5.614265 3.722405 1.799456 4.127809 16 17 18 19 16 O 0.000000 17 O 2.632035 0.000000 18 H 5.008169 4.349727 0.000000 19 H 5.008148 4.349720 5.100754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356724 0.5775735 0.5536351 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2843396663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000375 0.000000 -0.000472 Rot= 1.000000 0.000000 0.000053 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) = -0.130618226476E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.45D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.08D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116134 -0.000003620 -0.000142607 2 6 0.000116127 0.000003631 -0.000142579 3 6 0.000060885 -0.000005227 -0.000064839 4 6 -0.000001367 0.000003288 0.000003167 5 6 -0.000001375 -0.000003293 0.000003179 6 6 0.000060889 0.000005227 -0.000064859 7 6 0.000170151 0.000004745 -0.000205235 8 6 0.000170155 -0.000004740 -0.000205245 9 1 0.000005278 -0.000000556 -0.000005981 10 1 -0.000005987 -0.000000755 0.000003501 11 1 -0.000005987 0.000000753 0.000003499 12 1 0.000005279 0.000000555 -0.000005988 13 1 0.000019144 -0.000000069 -0.000020485 14 1 0.000019151 0.000000056 -0.000020494 15 16 -0.000323339 -0.000000034 0.000560892 16 8 -0.000505094 0.000000024 0.000276311 17 8 0.000071422 0.000000014 0.000063545 18 1 0.000014274 0.000000331 -0.000017891 19 1 0.000014260 -0.000000332 -0.000017891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560892 RMS 0.000131682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011280270 at pt 191 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.70270 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.912227 -0.743997 -0.975687 2 6 0 0.912227 0.743993 -0.975687 3 6 0 1.950794 1.416396 -0.175925 4 6 0 2.868588 0.729152 0.530446 5 6 0 2.868587 -0.729156 0.530447 6 6 0 1.950793 -1.416400 -0.175924 7 6 0 0.014620 -1.470411 -1.662622 8 6 0 0.014620 1.470407 -1.662622 9 1 0 1.940081 2.506523 -0.186648 10 1 0 3.635202 1.228982 1.121010 11 1 0 3.635201 -1.228987 1.121012 12 1 0 1.940080 -2.506527 -0.186646 13 1 0 -0.769292 -1.040630 -2.270688 14 1 0 -0.769293 1.040625 -2.270687 15 16 0 -2.090274 -0.000004 0.834340 16 8 0 -1.898453 0.000020 2.226122 17 8 0 -3.151855 0.000004 -0.087880 18 1 0 0.006434 -2.550313 -1.672969 19 1 0 0.006433 2.550309 -1.672969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487990 0.000000 3 C 2.526962 1.473216 0.000000 4 C 2.875057 2.469008 1.346704 0.000000 5 C 2.469008 2.875057 2.438176 1.458308 0.000000 6 C 1.473216 2.526962 2.832796 2.438176 1.346704 7 C 1.343598 2.486195 3.780568 4.218146 3.674798 8 C 2.486194 1.343598 2.441711 3.674798 4.218146 9 H 3.499278 2.187596 1.090232 2.129647 3.441797 10 H 3.962749 3.470727 2.134104 1.089171 2.184209 11 H 3.470727 3.962749 3.393718 2.184209 1.089171 12 H 2.187596 3.499278 3.922953 3.441797 2.129647 13 H 2.143018 2.772979 4.221833 4.920635 4.601906 14 H 2.772979 2.143018 3.453708 4.601906 4.920635 15 S 3.583955 3.583957 4.399665 5.021388 5.021387 16 O 4.324935 4.324928 4.753173 5.111911 5.111917 17 O 4.225932 4.225930 5.296314 6.095877 6.095878 18 H 2.137625 3.486992 4.664382 4.878714 4.045192 19 H 3.486992 2.137625 2.703226 4.045192 4.878715 6 7 8 9 10 6 C 0.000000 7 C 2.441711 0.000000 8 C 3.780567 2.940818 0.000000 9 H 3.922953 4.658530 2.638075 0.000000 10 H 3.393718 5.305087 4.573348 2.493094 0.000000 11 H 2.134104 4.573348 5.305087 4.305512 2.457969 12 H 1.090232 2.638074 4.658530 5.013050 4.305512 13 H 3.453708 1.081191 2.699920 4.926075 6.004526 14 H 4.221833 2.699920 1.081191 3.719245 5.562254 15 S 4.399663 3.581550 3.581551 4.854777 5.862906 16 O 4.753185 4.576500 4.576486 5.180576 5.775203 17 O 5.296316 3.829947 3.829943 5.676285 7.002567 18 H 2.703226 1.079983 4.020741 5.614244 5.937790 19 H 4.664382 4.020741 1.079983 2.439275 4.766570 11 12 13 14 15 11 H 0.000000 12 H 2.493094 0.000000 13 H 5.562254 3.719245 0.000000 14 H 6.004525 4.926075 2.081255 0.000000 15 S 5.862905 4.854773 3.531161 3.531161 0.000000 16 O 5.775211 5.180595 4.751764 4.751753 1.404939 17 O 7.002568 5.676288 3.394727 3.394723 1.406216 18 H 4.766570 2.439274 1.799489 3.722077 4.145703 19 H 5.937790 5.614244 3.722077 1.799489 4.145706 16 17 18 19 16 O 0.000000 17 O 2.631657 0.000000 18 H 5.033458 4.357913 0.000000 19 H 5.033436 4.357906 5.100622 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293668 0.5755861 0.5508670 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0328061095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000374 0.000000 -0.000468 Rot= 1.000000 0.000000 0.000051 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) = -0.131178910407E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.44D-08 Max=2.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.89D-09 Max=6.12D-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 0.000108970 -0.000003458 -0.000133033 2 6 0.000108974 0.000003445 -0.000133053 3 6 0.000058150 -0.000004950 -0.000061895 4 6 0.000000603 0.000003107 0.000000162 5 6 0.000000611 -0.000003105 0.000000146 6 6 0.000058153 0.000004948 -0.000061884 7 6 0.000158785 0.000004433 -0.000190180 8 6 0.000158772 -0.000004440 -0.000190161 9 1 0.000005036 -0.000000529 -0.000005699 10 1 -0.000005403 -0.000000711 0.000002907 11 1 -0.000005402 0.000000712 0.000002909 12 1 0.000005036 0.000000529 -0.000005693 13 1 0.000017867 -0.000000073 -0.000018925 14 1 0.000017859 0.000000086 -0.000018915 15 16 -0.000307013 -0.000000034 0.000532682 16 8 -0.000485558 0.000000018 0.000254776 17 8 0.000077956 0.000000020 0.000058982 18 1 0.000013295 0.000000311 -0.000016564 19 1 0.000013308 -0.000000310 -0.000016562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532682 RMS 0.000124756 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012375772 at pt 191 Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94700 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917496 -0.743984 -0.982052 2 6 0 0.917497 0.743979 -0.982052 3 6 0 1.953524 1.416386 -0.179000 4 6 0 2.868878 0.729151 0.530542 5 6 0 2.868877 -0.729156 0.530543 6 6 0 1.953522 -1.416391 -0.178998 7 6 0 0.022093 -1.470363 -1.671875 8 6 0 0.022092 1.470359 -1.671874 9 1 0 1.942998 2.506511 -0.189967 10 1 0 3.633548 1.228976 1.123615 11 1 0 3.633546 -1.228980 1.123618 12 1 0 1.942995 -2.506515 -0.189963 13 1 0 -0.760145 -1.040414 -2.281974 14 1 0 -0.760148 1.040410 -2.281971 15 16 0 -2.095525 -0.000005 0.843648 16 8 0 -1.915838 0.000020 2.237105 17 8 0 -3.149880 0.000004 -0.086862 18 1 0 0.013946 -2.550249 -1.682425 19 1 0 0.013945 2.550245 -1.682423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526943 1.473220 0.000000 4 C 2.875057 2.469017 1.346705 0.000000 5 C 2.469017 2.875057 2.438170 1.458307 0.000000 6 C 1.473220 2.526943 2.832778 2.438170 1.346705 7 C 1.343589 2.486145 3.780532 4.218138 3.674807 8 C 2.486145 1.343589 2.441723 3.674807 4.218137 9 H 3.499252 2.187594 1.090230 2.129646 3.441791 10 H 3.962744 3.470733 2.134107 1.089165 2.184201 11 H 3.470733 3.962744 3.393708 2.184201 1.089165 12 H 2.187594 3.499252 3.922931 3.441791 2.129646 13 H 2.142930 2.772785 4.221654 4.920509 4.601840 14 H 2.772785 2.142930 3.453673 4.601840 4.920509 15 S 3.600692 3.600693 4.409849 5.027425 5.027423 16 O 4.352505 4.352497 4.776570 5.132007 5.132012 17 O 4.230654 4.230652 5.297108 6.094119 6.094120 18 H 2.137644 3.486957 4.664381 4.878763 4.045274 19 H 3.486957 2.137644 2.703309 4.045273 4.878762 6 7 8 9 10 6 C 0.000000 7 C 2.441723 0.000000 8 C 3.780532 2.940722 0.000000 9 H 3.922931 4.658482 2.638093 0.000000 10 H 3.393708 5.305073 4.573361 2.493101 0.000000 11 H 2.134107 4.573362 5.305073 4.305502 2.457956 12 H 1.090230 2.638094 4.658482 5.013026 4.305502 13 H 3.453673 1.081191 2.699648 4.925865 6.004391 14 H 4.221655 2.699648 1.081191 3.719265 5.562206 15 S 4.409845 3.601960 3.601961 4.864221 5.866093 16 O 4.776581 4.604100 4.604084 5.202287 5.791880 17 O 5.297110 3.838706 3.838699 5.677201 6.999323 18 H 2.703310 1.079968 4.020630 5.614223 5.937838 19 H 4.664381 4.020630 1.079968 2.439382 4.766669 11 12 13 14 15 11 H 0.000000 12 H 2.493101 0.000000 13 H 5.562206 3.719265 0.000000 14 H 6.004391 4.925866 2.080823 0.000000 15 S 5.866091 4.864215 3.554603 3.554601 0.000000 16 O 5.791887 5.202304 4.779143 4.779130 1.404995 17 O 6.999324 5.677204 3.407612 3.407604 1.406241 18 H 4.766669 2.439382 1.799522 3.721761 4.163491 19 H 5.937838 5.614223 3.721761 1.799522 4.163493 16 17 18 19 16 O 0.000000 17 O 2.631290 0.000000 18 H 5.058721 4.365708 0.000000 19 H 5.058697 4.365700 5.100494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232759 0.5735783 0.5481192 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7846391142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000373 0.000000 -0.000464 Rot= 1.000000 0.000000 0.000049 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) = -0.131707634878E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.43D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.19D-09 Max=5.49D-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 0.000101870 -0.000003247 -0.000123629 2 6 0.000101862 0.000003257 -0.000123602 3 6 0.000055469 -0.000004650 -0.000058922 4 6 0.000002625 0.000002925 -0.000002737 5 6 0.000002619 -0.000002929 -0.000002726 6 6 0.000055472 0.000004650 -0.000058939 7 6 0.000147483 0.000004128 -0.000175368 8 6 0.000147486 -0.000004121 -0.000175375 9 1 0.000004795 -0.000000497 -0.000005401 10 1 -0.000004808 -0.000000667 0.000002346 11 1 -0.000004809 0.000000666 0.000002344 12 1 0.000004795 0.000000497 -0.000005408 13 1 0.000016570 -0.000000103 -0.000017373 14 1 0.000016578 0.000000090 -0.000017383 15 16 -0.000291098 -0.000000036 0.000504675 16 8 -0.000465981 0.000000026 0.000233239 17 8 0.000084364 0.000000014 0.000054802 18 1 0.000012362 0.000000288 -0.000015270 19 1 0.000012347 -0.000000289 -0.000015271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504675 RMS 0.000117932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013656661 at pt 191 Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.19129 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.922724 -0.743970 -0.988326 2 6 0 0.922724 0.743966 -0.988326 3 6 0 1.956291 1.416377 -0.182107 4 6 0 2.869280 0.729150 0.530486 5 6 0 2.869279 -0.729155 0.530486 6 6 0 1.956290 -1.416382 -0.182107 7 6 0 0.029454 -1.470318 -1.680926 8 6 0 0.029453 1.470313 -1.680925 9 1 0 1.945948 2.506499 -0.193310 10 1 0 3.632067 1.228969 1.125973 11 1 0 3.632066 -1.228974 1.125974 12 1 0 1.945947 -2.506503 -0.193309 13 1 0 -0.751167 -1.040207 -2.292982 14 1 0 -0.751168 1.040202 -2.292981 15 16 0 -2.100766 -0.000006 0.852977 16 8 0 -1.933540 0.000021 2.248042 17 8 0 -3.147597 0.000005 -0.086027 18 1 0 0.021344 -2.550189 -1.691668 19 1 0 0.021343 2.550184 -1.691667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526925 1.473223 0.000000 4 C 2.875057 2.469026 1.346707 0.000000 5 C 2.469026 2.875057 2.438164 1.458305 0.000000 6 C 1.473223 2.526925 2.832759 2.438164 1.346707 7 C 1.343579 2.486097 3.780498 4.218129 3.674816 8 C 2.486097 1.343579 2.441734 3.674816 4.218129 9 H 3.499226 2.187592 1.090228 2.129645 3.441784 10 H 3.962738 3.470739 2.134109 1.089159 2.184193 11 H 3.470739 3.962738 3.393697 2.184193 1.089159 12 H 2.187592 3.499226 3.922910 3.441784 2.129645 13 H 2.142846 2.772599 4.221483 4.920389 4.601777 14 H 2.772599 2.142846 3.453639 4.601777 4.920389 15 S 3.617370 3.617372 4.420096 5.033589 5.033588 16 O 4.380165 4.380157 4.800258 5.152544 5.152550 17 O 4.234991 4.234989 5.297642 6.092171 6.092172 18 H 2.137662 3.486922 4.664380 4.878808 4.045352 19 H 3.486922 2.137662 2.703389 4.045352 4.878809 6 7 8 9 10 6 C 0.000000 7 C 2.441734 0.000000 8 C 3.780498 2.940631 0.000000 9 H 3.922910 4.658435 2.638111 0.000000 10 H 3.393697 5.305059 4.573374 2.493108 0.000000 11 H 2.134109 4.573374 5.305059 4.305492 2.457943 12 H 1.090228 2.638111 4.658435 5.013002 4.305492 13 H 3.453639 1.081192 2.699387 4.925664 6.004261 14 H 4.221483 2.699387 1.081192 3.719284 5.562160 15 S 4.420093 3.622198 3.622200 4.873722 5.869436 16 O 4.800271 4.631634 4.631618 5.224275 5.809073 17 O 5.297645 3.846973 3.846967 5.677871 6.995937 18 H 2.703389 1.079955 4.020524 5.614202 5.937883 19 H 4.664380 4.020524 1.079955 2.439485 4.766764 11 12 13 14 15 11 H 0.000000 12 H 2.493108 0.000000 13 H 5.562160 3.719284 0.000000 14 H 6.004261 4.925664 2.080409 0.000000 15 S 5.869434 4.873718 3.577778 3.577778 0.000000 16 O 5.809082 5.224297 4.806348 4.806336 1.405052 17 O 6.995939 5.677876 3.419879 3.419873 1.406266 18 H 4.766764 2.439485 1.799554 3.721459 4.181148 19 H 5.937883 5.614202 3.721459 1.799554 4.181151 16 17 18 19 16 O 0.000000 17 O 2.630933 0.000000 18 H 5.083941 4.373072 0.000000 19 H 5.083916 4.373062 5.100372 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174078 0.5715498 0.5453928 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5400163836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000372 0.000000 -0.000459 Rot= 1.000000 0.000000 0.000047 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) = -0.132204926496E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.42D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.54D-09 Max=5.70D-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 0.000094853 -0.000003051 -0.000114338 2 6 0.000094858 0.000003039 -0.000114359 3 6 0.000052830 -0.000004334 -0.000055995 4 6 0.000004678 0.000002733 -0.000005461 5 6 0.000004686 -0.000002732 -0.000005477 6 6 0.000052833 0.000004333 -0.000055984 7 6 0.000136330 0.000003795 -0.000160892 8 6 0.000136315 -0.000003803 -0.000160873 9 1 0.000004560 -0.000000463 -0.000005121 10 1 -0.000004206 -0.000000619 0.000001811 11 1 -0.000004204 0.000000620 0.000001812 12 1 0.000004560 0.000000464 -0.000005114 13 1 0.000015292 -0.000000100 -0.000015886 14 1 0.000015284 0.000000113 -0.000015875 15 16 -0.000275691 -0.000000037 0.000476979 16 8 -0.000446433 0.000000029 0.000211704 17 8 0.000090626 0.000000013 0.000051075 18 1 0.000011408 0.000000267 -0.000014004 19 1 0.000011421 -0.000000266 -0.000014002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476979 RMS 0.000111241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015170097 at pt 191 Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43559 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.927902 -0.743957 -0.994499 2 6 0 0.927902 0.743952 -0.994499 3 6 0 1.959102 1.416367 -0.185252 4 6 0 2.869810 0.729149 0.530265 5 6 0 2.869809 -0.729154 0.530266 6 6 0 1.959101 -1.416372 -0.185250 7 6 0 0.036688 -1.470274 -1.689756 8 6 0 0.036686 1.470270 -1.689754 9 1 0 1.948939 2.506486 -0.196685 10 1 0 3.630787 1.228962 1.128058 11 1 0 3.630785 -1.228967 1.128060 12 1 0 1.948936 -2.506491 -0.196682 13 1 0 -0.742377 -1.040008 -2.303685 14 1 0 -0.742381 1.040003 -2.303681 15 16 0 -2.105995 -0.000006 0.862326 16 8 0 -1.951580 0.000023 2.258922 17 8 0 -3.144980 0.000005 -0.085388 18 1 0 0.028611 -2.550130 -1.700681 19 1 0 0.028610 2.550126 -1.700679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526907 1.473227 0.000000 4 C 2.875058 2.469035 1.346708 0.000000 5 C 2.469035 2.875057 2.438158 1.458303 0.000000 6 C 1.473227 2.526907 2.832740 2.438158 1.346708 7 C 1.343571 2.486050 3.780465 4.218121 3.674825 8 C 2.486050 1.343571 2.441745 3.674825 4.218121 9 H 3.499201 2.187590 1.090226 2.129645 3.441777 10 H 3.962732 3.470745 2.134111 1.089153 2.184184 11 H 3.470745 3.962732 3.393686 2.184184 1.089153 12 H 2.187590 3.499201 3.922888 3.441777 2.129645 13 H 2.142766 2.772420 4.221319 4.920273 4.601717 14 H 2.772421 2.142766 3.453607 4.601717 4.920273 15 S 3.633977 3.633979 4.430411 5.039898 5.039895 16 O 4.407910 4.407902 4.824256 5.173556 5.173562 17 O 4.238907 4.238904 5.297897 6.090023 6.090025 18 H 2.137681 3.486889 4.664378 4.878853 4.045428 19 H 3.486889 2.137680 2.703466 4.045428 4.878853 6 7 8 9 10 6 C 0.000000 7 C 2.441745 0.000000 8 C 3.780465 2.940544 0.000000 9 H 3.922888 4.658389 2.638126 0.000000 10 H 3.393686 5.305045 4.573385 2.493115 0.000000 11 H 2.134111 4.573385 5.305045 4.305481 2.457930 12 H 1.090226 2.638126 4.658389 5.012977 4.305481 13 H 3.453607 1.081194 2.699138 4.925470 6.004136 14 H 4.221319 2.699138 1.081194 3.719301 5.562116 15 S 4.430407 3.642238 3.642239 4.883287 5.872958 16 O 4.824269 4.659082 4.659064 5.246562 5.826831 17 O 5.297900 3.854702 3.854694 5.678278 6.992411 18 H 2.703466 1.079941 4.020423 5.614181 5.937927 19 H 4.664378 4.020423 1.079941 2.439583 4.766854 11 12 13 14 15 11 H 0.000000 12 H 2.493115 0.000000 13 H 5.562116 3.719302 0.000000 14 H 6.004136 4.925470 2.080011 0.000000 15 S 5.872955 4.883280 3.600650 3.600648 0.000000 16 O 5.826840 5.246582 4.833345 4.833329 1.405107 17 O 6.992412 5.678283 3.431467 3.431458 1.406291 18 H 4.766855 2.439583 1.799585 3.721169 4.198652 19 H 5.937926 5.614181 3.721169 1.799585 4.198655 16 17 18 19 16 O 0.000000 17 O 2.630589 0.000000 18 H 5.109099 4.379959 0.000000 19 H 5.109072 4.379949 5.100256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117724 0.5695003 0.5426888 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2991422262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000370 0.000000 -0.000453 Rot= 1.000000 0.000000 0.000044 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) = -0.132671434341E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.68D-09 Max=5.72D-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 0.000088001 -0.000002811 -0.000105283 2 6 0.000087991 0.000002819 -0.000105254 3 6 0.000050245 -0.000003992 -0.000053090 4 6 0.000006781 0.000002510 -0.000008051 5 6 0.000006776 -0.000002512 -0.000008039 6 6 0.000050249 0.000003990 -0.000053103 7 6 0.000125316 0.000003464 -0.000146744 8 6 0.000125319 -0.000003457 -0.000146751 9 1 0.000004328 -0.000000429 -0.000004829 10 1 -0.000003595 -0.000000568 0.000001313 11 1 -0.000003595 0.000000568 0.000001311 12 1 0.000004330 0.000000429 -0.000004835 13 1 0.000014004 -0.000000119 -0.000014423 14 1 0.000014010 0.000000106 -0.000014431 15 16 -0.000260880 -0.000000040 0.000449682 16 8 -0.000426974 0.000000030 0.000190202 17 8 0.000096707 0.000000014 0.000047862 18 1 0.000010500 0.000000242 -0.000012769 19 1 0.000010487 -0.000000244 -0.000012770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449682 RMS 0.000104713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.016958561 at pt 191 Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.67988 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.933024 -0.743944 -1.000558 2 6 0 0.933024 0.743939 -1.000558 3 6 0 1.961961 1.416358 -0.188431 4 6 0 2.870486 0.729148 0.529866 5 6 0 2.870486 -0.729153 0.529866 6 6 0 1.961961 -1.416363 -0.188431 7 6 0 0.043775 -1.470234 -1.698340 8 6 0 0.043774 1.470229 -1.698338 9 1 0 1.951972 2.506474 -0.200088 10 1 0 3.629732 1.228956 1.129848 11 1 0 3.629732 -1.228960 1.129849 12 1 0 1.951972 -2.506479 -0.200087 13 1 0 -0.733810 -1.039818 -2.314042 14 1 0 -0.733811 1.039813 -2.314041 15 16 0 -2.111212 -0.000007 0.871689 16 8 0 -1.969978 0.000024 2.269736 17 8 0 -3.142005 0.000006 -0.084964 18 1 0 0.035731 -2.550075 -1.709437 19 1 0 0.035728 2.550070 -1.709435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526888 1.473230 0.000000 4 C 2.875058 2.469043 1.346709 0.000000 5 C 2.469043 2.875058 2.438152 1.458301 0.000000 6 C 1.473230 2.526888 2.832721 2.438152 1.346709 7 C 1.343563 2.486006 3.780433 4.218113 3.674833 8 C 2.486006 1.343563 2.441754 3.674833 4.218113 9 H 3.499175 2.187587 1.090224 2.129645 3.441770 10 H 3.962726 3.470750 2.134114 1.089147 2.184176 11 H 3.470750 3.962726 3.393675 2.184176 1.089147 12 H 2.187587 3.499175 3.922867 3.441770 2.129645 13 H 2.142689 2.772249 4.221161 4.920163 4.601660 14 H 2.772249 2.142689 3.453576 4.601660 4.920163 15 S 3.650496 3.650498 4.440797 5.046367 5.046366 16 O 4.435733 4.435724 4.848580 5.195080 5.195088 17 O 4.242362 4.242359 5.297851 6.087669 6.087671 18 H 2.137698 3.486857 4.664377 4.878895 4.045500 19 H 3.486857 2.137698 2.703539 4.045500 4.878895 6 7 8 9 10 6 C 0.000000 7 C 2.441754 0.000000 8 C 3.780433 2.940463 0.000000 9 H 3.922867 4.658345 2.638140 0.000000 10 H 3.393675 5.305031 4.573396 2.493122 0.000000 11 H 2.134114 4.573396 5.305031 4.305471 2.457916 12 H 1.090224 2.638139 4.658345 5.012953 4.305471 13 H 3.453576 1.081197 2.698900 4.925283 6.004016 14 H 4.221161 2.698900 1.081197 3.719318 5.562073 15 S 4.440794 3.662046 3.662048 4.892915 5.876685 16 O 4.848595 4.686415 4.686396 5.269157 5.845201 17 O 5.297856 3.861837 3.861828 5.678402 6.988742 18 H 2.703539 1.079928 4.020327 5.614161 5.937968 19 H 4.664377 4.020327 1.079928 2.439676 4.766941 11 12 13 14 15 11 H 0.000000 12 H 2.493122 0.000000 13 H 5.562073 3.719318 0.000000 14 H 6.004016 4.925283 2.079630 0.000000 15 S 5.876683 4.892910 3.623166 3.623166 0.000000 16 O 5.845211 5.269181 4.860083 4.860069 1.405162 17 O 6.988745 5.678409 3.442300 3.442292 1.406315 18 H 4.766941 2.439676 1.799616 3.720891 4.215972 19 H 5.937968 5.614161 3.720892 1.799616 4.215975 16 17 18 19 16 O 0.000000 17 O 2.630259 0.000000 18 H 5.134168 4.386323 0.000000 19 H 5.134139 4.386311 5.100145 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063812 0.5674294 0.5400086 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0622501385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000369 0.000000 -0.000447 Rot= 1.000000 0.000000 0.000042 0.000000 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) = -0.133107927554E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.54D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.74D-09 Max=5.80D-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 0.000081280 -0.000002572 -0.000096396 2 6 0.000081283 0.000002567 -0.000096411 3 6 0.000047731 -0.000003629 -0.000050224 4 6 0.000008901 0.000002285 -0.000010464 5 6 0.000008908 -0.000002283 -0.000010477 6 6 0.000047740 0.000003631 -0.000050224 7 6 0.000114536 0.000003110 -0.000133024 8 6 0.000114525 -0.000003118 -0.000133012 9 1 0.000004112 -0.000000390 -0.000004561 10 1 -0.000002977 -0.000000514 0.000000842 11 1 -0.000002977 0.000000513 0.000000842 12 1 0.000004112 0.000000391 -0.000004559 13 1 0.000012740 -0.000000108 -0.000013025 14 1 0.000012737 0.000000115 -0.000013019 15 16 -0.000246741 -0.000000047 0.000422860 16 8 -0.000407670 0.000000029 0.000168772 17 8 0.000102576 0.000000022 0.000045226 18 1 0.000009589 0.000000219 -0.000011574 19 1 0.000009594 -0.000000219 -0.000011572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422860 RMS 0.000098375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019079237 at pt 287 Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.92418 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.938081 -0.743931 -1.006488 2 6 0 0.938081 0.743926 -1.006487 3 6 0 1.964876 1.416348 -0.191650 4 6 0 2.871328 0.729147 0.529271 5 6 0 2.871328 -0.729152 0.529272 6 6 0 1.964875 -1.416353 -0.191650 7 6 0 0.050697 -1.470196 -1.706650 8 6 0 0.050695 1.470191 -1.706647 9 1 0 1.955058 2.506462 -0.203523 10 1 0 3.628936 1.228949 1.131313 11 1 0 3.628936 -1.228954 1.131314 12 1 0 1.955057 -2.506466 -0.203522 13 1 0 -0.725492 -1.039635 -2.324017 14 1 0 -0.725495 1.039630 -2.324013 15 16 0 -2.116416 -0.000009 0.881062 16 8 0 -1.988757 0.000026 2.280467 17 8 0 -3.138646 0.000007 -0.084772 18 1 0 0.042681 -2.550022 -1.717909 19 1 0 0.042678 2.550018 -1.717906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526870 1.473234 0.000000 4 C 2.875058 2.469052 1.346711 0.000000 5 C 2.469052 2.875058 2.438146 1.458299 0.000000 6 C 1.473234 2.526870 2.832701 2.438146 1.346711 7 C 1.343555 2.485963 3.780402 4.218105 3.674840 8 C 2.485963 1.343555 2.441762 3.674840 4.218105 9 H 3.499149 2.187584 1.090222 2.129644 3.441763 10 H 3.962720 3.470755 2.134115 1.089140 2.184167 11 H 3.470755 3.962720 3.393664 2.184167 1.089140 12 H 2.187584 3.499149 3.922845 3.441763 2.129644 13 H 2.142616 2.772085 4.221010 4.920057 4.601605 14 H 2.772085 2.142616 3.453547 4.601605 4.920057 15 S 3.666909 3.666911 4.451261 5.053021 5.053019 16 O 4.463623 4.463613 4.873248 5.217158 5.217166 17 O 4.245317 4.245313 5.297488 6.085104 6.085106 18 H 2.137716 3.486827 4.664375 4.878936 4.045570 19 H 3.486827 2.137716 2.703610 4.045570 4.878936 6 7 8 9 10 6 C 0.000000 7 C 2.441762 0.000000 8 C 3.780402 2.940386 0.000000 9 H 3.922845 4.658303 2.638151 0.000000 10 H 3.393664 5.305018 4.573405 2.493129 0.000000 11 H 2.134115 4.573405 5.305018 4.305460 2.457903 12 H 1.090222 2.638151 4.658303 5.012928 4.305460 13 H 3.453547 1.081200 2.698673 4.925104 6.003901 14 H 4.221010 2.698674 1.081200 3.719333 5.562032 15 S 4.451256 3.681587 3.681589 4.902614 5.880649 16 O 4.873264 4.713600 4.713579 5.292080 5.864239 17 O 5.297493 3.868319 3.868309 5.678225 6.984936 18 H 2.703610 1.079915 4.020237 5.614141 5.938007 19 H 4.664375 4.020237 1.079915 2.439764 4.767024 11 12 13 14 15 11 H 0.000000 12 H 2.493129 0.000000 13 H 5.562032 3.719333 0.000000 14 H 6.003901 4.925104 2.079266 0.000000 15 S 5.880646 4.902606 3.645275 3.645274 0.000000 16 O 5.864249 5.292105 4.886513 4.886497 1.405215 17 O 6.984939 5.678233 3.452302 3.452291 1.406339 18 H 4.767024 2.439764 1.799646 3.720627 4.233075 19 H 5.938006 5.614141 3.720627 1.799646 4.233079 16 17 18 19 16 O 0.000000 17 O 2.629943 0.000000 18 H 5.159118 4.392110 0.000000 19 H 5.159087 4.392096 5.100040 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012480 0.5653367 0.5373537 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8296075650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000367 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000039 0.000000 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) = -0.133515291165E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.64D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.84D-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 0.000074760 -0.000002308 -0.000087785 2 6 0.000074756 0.000002306 -0.000087776 3 6 0.000045322 -0.000003249 -0.000047442 4 6 0.000011050 0.000002043 -0.000012722 5 6 0.000011051 -0.000002043 -0.000012721 6 6 0.000045324 0.000003248 -0.000047447 7 6 0.000104002 0.000002757 -0.000119733 8 6 0.000103995 -0.000002756 -0.000119728 9 1 0.000003897 -0.000000352 -0.000004283 10 1 -0.000002358 -0.000000456 0.000000412 11 1 -0.000002358 0.000000456 0.000000412 12 1 0.000003897 0.000000352 -0.000004284 13 1 0.000011487 -0.000000110 -0.000011670 14 1 0.000011486 0.000000108 -0.000011671 15 16 -0.000233357 -0.000000050 0.000396598 16 8 -0.000388578 0.000000031 0.000147425 17 8 0.000108205 0.000000024 0.000043233 18 1 0.000008711 0.000000194 -0.000010410 19 1 0.000008708 -0.000000194 -0.000010409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396598 RMS 0.000092258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021601386 at pt 287 Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.16847 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943065 -0.743918 -1.012271 2 6 0 0.943065 0.743913 -1.012271 3 6 0 1.967853 1.416339 -0.194909 4 6 0 2.872359 0.729146 0.528464 5 6 0 2.872359 -0.729151 0.528465 6 6 0 1.967853 -1.416343 -0.194908 7 6 0 0.057429 -1.470160 -1.714653 8 6 0 0.057426 1.470155 -1.714650 9 1 0 1.958201 2.506449 -0.206990 10 1 0 3.628433 1.228942 1.132423 11 1 0 3.628433 -1.228947 1.132424 12 1 0 1.958201 -2.506454 -0.206989 13 1 0 -0.717463 -1.039461 -2.333559 14 1 0 -0.717466 1.039456 -2.333555 15 16 0 -2.121607 -0.000010 0.890437 16 8 0 -2.007940 0.000027 2.291099 17 8 0 -3.134876 0.000009 -0.084829 18 1 0 0.049440 -2.549973 -1.726066 19 1 0 0.049436 2.549968 -1.726062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526852 1.473237 0.000000 4 C 2.875058 2.469060 1.346712 0.000000 5 C 2.469060 2.875058 2.438139 1.458296 0.000000 6 C 1.473237 2.526852 2.832682 2.438139 1.346712 7 C 1.343547 2.485923 3.780373 4.218098 3.674847 8 C 2.485923 1.343547 2.441770 3.674847 4.218098 9 H 3.499123 2.187581 1.090220 2.129644 3.441756 10 H 3.962713 3.470759 2.134117 1.089133 2.184157 11 H 3.470759 3.962713 3.393652 2.184157 1.089133 12 H 2.187581 3.499123 3.922823 3.441756 2.129644 13 H 2.142546 2.771927 4.220865 4.919957 4.601553 14 H 2.771927 2.142546 3.453519 4.601553 4.919957 15 S 3.683194 3.683196 4.461805 5.059881 5.059878 16 O 4.491564 4.491553 4.898276 5.239830 5.239838 17 O 4.247727 4.247722 5.296787 6.082322 6.082325 18 H 2.137734 3.486797 4.664374 4.878975 4.045637 19 H 3.486797 2.137734 2.703677 4.045637 4.878975 6 7 8 9 10 6 C 0.000000 7 C 2.441770 0.000000 8 C 3.780373 2.940315 0.000000 9 H 3.922823 4.658262 2.638160 0.000000 10 H 3.393652 5.305004 4.573412 2.493136 0.000000 11 H 2.134117 4.573412 5.305004 4.305449 2.457889 12 H 1.090220 2.638160 4.658262 5.012903 4.305449 13 H 3.453519 1.081205 2.698458 4.924932 6.003791 14 H 4.220865 2.698458 1.081205 3.719347 5.561992 15 S 4.461800 3.700815 3.700817 4.912384 5.884883 16 O 4.898293 4.740596 4.740574 5.315343 5.884001 17 O 5.296793 3.874085 3.874073 5.677728 6.980998 18 H 2.703677 1.079903 4.020152 5.614122 5.938043 19 H 4.664374 4.020152 1.079903 2.439848 4.767103 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 5.561992 3.719347 0.000000 14 H 6.003791 4.924932 2.078918 0.000000 15 S 5.884880 4.912376 3.666910 3.666910 0.000000 16 O 5.884013 5.315371 4.912569 4.912552 1.405267 17 O 6.981002 5.677738 3.461383 3.461372 1.406363 18 H 4.767103 2.439848 1.799676 3.720375 4.249923 19 H 5.938043 5.614122 3.720375 1.799676 4.249927 16 17 18 19 16 O 0.000000 17 O 2.629642 0.000000 18 H 5.183911 4.397264 0.000000 19 H 5.183877 4.397247 5.099941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963884 0.5632218 0.5347258 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6015203980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_irc_attempt1.chk" B after Tr= 0.000364 0.000000 -0.000431 Rot= 1.000000 0.000000 0.000036 0.000000 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) = -0.133894520774E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.72D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068453 -0.000002024 -0.000079436 2 6 0.000068450 0.000002022 -0.000079433 3 6 0.000043003 -0.000002847 -0.000044717 4 6 0.000013213 0.000001787 -0.000014810 5 6 0.000013215 -0.000001788 -0.000014814 6 6 0.000043007 0.000002847 -0.000044719 7 6 0.000093758 0.000002391 -0.000106919 8 6 0.000093749 -0.000002393 -0.000106910 9 1 0.000003693 -0.000000311 -0.000004017 10 1 -0.000001739 -0.000000396 0.000000014 11 1 -0.000001738 0.000000396 0.000000014 12 1 0.000003693 0.000000311 -0.000004017 13 1 0.000010257 -0.000000100 -0.000010374 14 1 0.000010255 0.000000101 -0.000010372 15 16 -0.000220804 -0.000000054 0.000370968 16 8 -0.000369751 0.000000033 0.000126195 17 8 0.000113572 0.000000025 0.000041929 18 1 0.000007856 0.000000168 -0.000009292 19 1 0.000007857 -0.000000168 -0.000009292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370968 RMS 0.000086391 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024599248 at pt 287 Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.41275 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001496 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41275 2 -0.01735 -14.16847 3 -0.01731 -13.92418 4 -0.01727 -13.67988 5 -0.01722 -13.43559 6 -0.01717 -13.19129 7 -0.01712 -12.94700 8 -0.01706 -12.70270 9 -0.01700 -12.45840 10 -0.01694 -12.21410 11 -0.01688 -11.96980 12 -0.01681 -11.72550 13 -0.01673 -11.48120 14 -0.01666 -11.23690 15 -0.01658 -10.99259 16 -0.01650 -10.74829 17 -0.01641 -10.50399 18 -0.01632 -10.25969 19 -0.01623 -10.01538 20 -0.01614 -9.77108 21 -0.01604 -9.52678 22 -0.01593 -9.28248 23 -0.01583 -9.03817 24 -0.01572 -8.79387 25 -0.01560 -8.54957 26 -0.01549 -8.30527 27 -0.01536 -8.06097 28 -0.01523 -7.81667 29 -0.01510 -7.57237 30 -0.01495 -7.32807 31 -0.01480 -7.08377 32 -0.01464 -6.83947 33 -0.01447 -6.59516 34 -0.01429 -6.35086 35 -0.01409 -6.10656 36 -0.01388 -5.86226 37 -0.01366 -5.61796 38 -0.01341 -5.37366 39 -0.01315 -5.12937 40 -0.01286 -4.88508 41 -0.01255 -4.64080 42 -0.01221 -4.39653 43 -0.01184 -4.15226 44 -0.01143 -3.90801 45 -0.01098 -3.66376 46 -0.01049 -3.41952 47 -0.00995 -3.17528 48 -0.00935 -2.93105 49 -0.00869 -2.68681 50 -0.00797 -2.44256 51 -0.00718 -2.19831 52 -0.00634 -1.95406 53 -0.00543 -1.70980 54 -0.00448 -1.46553 55 -0.00351 -1.22126 56 -0.00254 -0.97699 57 -0.00162 -0.73272 58 -0.00082 -0.48847 59 -0.00024 -0.24425 60 0.00000 0.00000 61 -0.00030 0.24426 62 -0.00137 0.48848 63 -0.00339 0.73273 64 -0.00646 0.97701 65 -0.01051 1.22128 66 -0.01535 1.46556 67 -0.02076 1.70983 68 -0.02653 1.95410 69 -0.03250 2.19837 70 -0.03852 2.44264 71 -0.04447 2.68691 72 -0.05023 2.93118 73 -0.05570 3.17544 74 -0.06081 3.41970 75 -0.06548 3.66394 76 -0.06963 3.90814 77 -0.07324 4.15227 78 -0.07630 4.39629 79 -0.07883 4.64016 80 -0.08093 4.88393 81 -0.08267 5.12776 82 -0.08414 5.37173 83 -0.08540 5.61578 84 -0.08647 5.85982 85 -0.08740 6.10380 86 -0.08822 6.34774 87 -0.08895 6.59171 88 -0.08963 6.83576 89 -0.09026 7.07990 90 -0.09087 7.32410 91 -0.09145 7.56835 92 -0.09202 7.81263 93 -0.09257 8.05691 94 -0.09310 8.30121 95 -0.09362 8.54550 96 -0.09413 8.78980 97 -0.09462 9.03410 98 -0.09510 9.27840 99 -0.09556 9.52270 100 -0.09601 9.76701 101 -0.09645 10.01131 102 -0.09687 10.25561 103 -0.09728 10.49991 104 -0.09768 10.74421 105 -0.09807 10.98851 106 -0.09845 11.23281 107 -0.09881 11.47712 108 -0.09916 11.72142 109 -0.09950 11.96572 110 -0.09983 12.21002 111 -0.10014 12.45432 112 -0.10045 12.69862 113 -0.10075 12.94293 114 -0.10103 13.18723 115 -0.10130 13.43153 116 -0.10157 13.67583 117 -0.10182 13.92013 118 -0.10207 14.16444 119 -0.10230 14.40874 120 -0.10252 14.65304 121 -0.10274 14.89734 122 -0.10295 15.14164 123 -0.10314 15.38595 124 -0.10333 15.63025 125 -0.10351 15.87455 126 -0.10369 16.11885 127 -0.10385 16.36315 128 -0.10400 16.60745 129 -0.10415 16.85175 130 -0.10429 17.09605 131 -0.10442 17.34036 132 -0.10455 17.58466 133 -0.10467 17.82896 134 -0.10478 18.07326 135 -0.10488 18.31756 136 -0.10498 18.56187 137 -0.10507 18.80617 138 -0.10515 19.05047 139 -0.10523 19.29477 140 -0.10529 19.53908 141 -0.10536 19.78338 142 -0.10541 20.02768 143 -0.10546 20.27199 144 -0.10551 20.51629 145 -0.10555 20.76060 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943065 -0.743918 -1.012271 2 6 0 0.943065 0.743913 -1.012271 3 6 0 1.967853 1.416339 -0.194909 4 6 0 2.872359 0.729146 0.528464 5 6 0 2.872359 -0.729151 0.528465 6 6 0 1.967853 -1.416343 -0.194908 7 6 0 0.057429 -1.470160 -1.714653 8 6 0 0.057426 1.470155 -1.714650 9 1 0 1.958201 2.506449 -0.206990 10 1 0 3.628433 1.228942 1.132423 11 1 0 3.628433 -1.228947 1.132424 12 1 0 1.958201 -2.506454 -0.206989 13 1 0 -0.717463 -1.039461 -2.333559 14 1 0 -0.717466 1.039456 -2.333555 15 16 0 -2.121607 -0.000010 0.890437 16 8 0 -2.007940 0.000027 2.291099 17 8 0 -3.134876 0.000009 -0.084829 18 1 0 0.049440 -2.549973 -1.726066 19 1 0 0.049436 2.549968 -1.726062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526852 1.473237 0.000000 4 C 2.875058 2.469060 1.346712 0.000000 5 C 2.469060 2.875058 2.438139 1.458296 0.000000 6 C 1.473237 2.526852 2.832682 2.438139 1.346712 7 C 1.343547 2.485923 3.780373 4.218098 3.674847 8 C 2.485923 1.343547 2.441770 3.674847 4.218098 9 H 3.499123 2.187581 1.090220 2.129644 3.441756 10 H 3.962713 3.470759 2.134117 1.089133 2.184157 11 H 3.470759 3.962713 3.393652 2.184157 1.089133 12 H 2.187581 3.499123 3.922823 3.441756 2.129644 13 H 2.142546 2.771927 4.220865 4.919957 4.601553 14 H 2.771927 2.142546 3.453519 4.601553 4.919957 15 S 3.683194 3.683196 4.461805 5.059881 5.059878 16 O 4.491564 4.491553 4.898276 5.239830 5.239838 17 O 4.247727 4.247722 5.296787 6.082322 6.082325 18 H 2.137734 3.486797 4.664374 4.878975 4.045637 19 H 3.486797 2.137734 2.703677 4.045637 4.878975 6 7 8 9 10 6 C 0.000000 7 C 2.441770 0.000000 8 C 3.780373 2.940315 0.000000 9 H 3.922823 4.658262 2.638160 0.000000 10 H 3.393652 5.305004 4.573412 2.493136 0.000000 11 H 2.134117 4.573412 5.305004 4.305449 2.457889 12 H 1.090220 2.638160 4.658262 5.012903 4.305449 13 H 3.453519 1.081205 2.698458 4.924932 6.003791 14 H 4.220865 2.698458 1.081205 3.719347 5.561992 15 S 4.461800 3.700815 3.700817 4.912384 5.884883 16 O 4.898293 4.740596 4.740574 5.315343 5.884001 17 O 5.296793 3.874085 3.874073 5.677728 6.980998 18 H 2.703677 1.079903 4.020152 5.614122 5.938043 19 H 4.664374 4.020152 1.079903 2.439848 4.767103 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 5.561992 3.719347 0.000000 14 H 6.003791 4.924932 2.078918 0.000000 15 S 5.884880 4.912376 3.666910 3.666910 0.000000 16 O 5.884013 5.315371 4.912569 4.912552 1.405267 17 O 6.981002 5.677738 3.461383 3.461372 1.406363 18 H 4.767103 2.439848 1.799676 3.720375 4.249923 19 H 5.938043 5.614122 3.720375 1.799676 4.249927 16 17 18 19 16 O 0.000000 17 O 2.629642 0.000000 18 H 5.183911 4.397264 0.000000 19 H 5.183877 4.397247 5.099941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963884 0.5632218 0.5347258 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03313 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11232 0.13537 0.13851 0.14948 Alpha virt. eigenvalues -- 0.16351 0.18497 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21539 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946355 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946355 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174328 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133032 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133031 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174329 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.369079 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.369079 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847566 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851642 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851642 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847566 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.836006 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836006 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.856726 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.567730 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.576386 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841572 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.841572 Mulliken charges: 1 1 C 0.053645 2 C 0.053645 3 C -0.174328 4 C -0.133032 5 C -0.133031 6 C -0.174329 7 C -0.369079 8 C -0.369079 9 H 0.152434 10 H 0.148358 11 H 0.148358 12 H 0.152434 13 H 0.163994 14 H 0.163994 15 S 1.143274 16 O -0.567730 17 O -0.576386 18 H 0.158428 19 H 0.158428 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053645 2 C 0.053645 3 C -0.021894 4 C 0.015327 5 C 0.015327 6 C -0.021895 7 C -0.046657 8 C -0.046656 15 S 1.143274 16 O -0.567730 17 O -0.576386 APT charges: 1 1 C 0.053645 2 C 0.053645 3 C -0.174328 4 C -0.133032 5 C -0.133031 6 C -0.174329 7 C -0.369079 8 C -0.369079 9 H 0.152434 10 H 0.148358 11 H 0.148358 12 H 0.152434 13 H 0.163994 14 H 0.163994 15 S 1.143274 16 O -0.567730 17 O -0.576386 18 H 0.158428 19 H 0.158428 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053645 2 C 0.053645 3 C -0.021894 4 C 0.015327 5 C 0.015327 6 C -0.021895 7 C -0.046657 8 C -0.046656 15 S 1.143274 16 O -0.567730 17 O -0.576386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4965 Y= -0.0001 Z= -0.6505 Tot= 2.5799 N-N= 3.206015203980D+02 E-N=-5.697957602626D+02 KE=-3.403485700444D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.164 0.000 70.631 51.868 0.000 77.915 This type of calculation cannot be archived. ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER Job cpu time: 0 days 0 hours 7 minutes 46.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 14:34:41 2018.