Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8288. 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 02-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- 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 1.80164 1.41358 -0.05878 C 2.85283 0.72399 0.44645 C 2.85283 -0.72399 0.44645 C 1.80165 -1.41358 -0.05878 C -0.48516 -1.41321 -0.99084 C -0.48516 1.41321 -0.99084 H 1.7839 2.50333 -0.05894 H 3.71958 1.23183 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 1.09226 -1.76334 S -1.81078 0. 0.37047 O -1.42182 0. 1.74025 O -3.12575 0. -0.18046 H -0.60156 2.46557 -0.75836 H -0.60156 -2.46557 -0.75836 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 = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656046 -0.729923 -0.645262 2 6 0 0.656046 0.729923 -0.645262 3 6 0 1.801644 1.413580 -0.058782 4 6 0 2.852833 0.723993 0.446447 5 6 0 2.852833 -0.723992 0.446447 6 6 0 1.801645 -1.413580 -0.058781 7 6 0 -0.485162 -1.413209 -0.990837 8 6 0 -0.485163 1.413207 -0.990838 9 1 0 1.783903 2.503327 -0.058941 10 1 0 3.719582 1.231828 0.868268 11 1 0 3.719582 -1.231827 0.868269 12 1 0 1.783904 -2.503327 -0.058939 13 1 0 -1.177547 -1.092267 -1.763337 14 1 0 -1.177548 1.092264 -1.763338 15 16 0 -1.810782 0.000000 0.370473 16 8 0 -1.421823 0.000001 1.740251 17 8 0 -3.125748 0.000000 -0.180455 18 1 0 -0.601561 2.465571 -0.758357 19 1 0 -0.601560 -2.465572 -0.758355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459846 0.000000 3 C 2.500192 1.457306 0.000000 4 C 2.851591 2.453108 1.354911 0.000000 5 C 2.453108 2.851591 2.435050 1.447985 0.000000 6 C 1.457307 2.500192 2.827160 2.435050 1.354911 7 C 1.374284 2.452507 3.753524 4.216115 3.699056 8 C 2.452506 1.374284 2.469456 3.699057 4.216115 9 H 3.474153 2.181925 1.089891 2.136366 3.437094 10 H 3.940113 3.453684 2.137976 1.089533 2.180463 11 H 3.453684 3.940113 3.396482 2.180463 1.089534 12 H 2.181926 3.474154 3.916947 3.437094 2.136365 13 H 2.177946 2.816475 4.249748 4.942257 4.611153 14 H 2.816474 2.177947 3.447367 4.611154 4.942257 15 S 2.765817 2.765817 3.902831 4.720089 4.720089 16 O 3.246691 3.246690 3.952906 4.524464 4.524464 17 O 3.879536 3.879536 5.127592 6.054800 6.054800 18 H 3.435920 2.146355 2.715048 4.051850 4.853628 19 H 2.146355 3.435921 4.616558 4.853628 4.051849 6 7 8 9 10 6 C 0.000000 7 C 2.469456 0.000000 8 C 3.753524 2.826416 0.000000 9 H 3.916947 4.621292 2.684298 0.000000 10 H 3.396481 5.303995 4.600984 2.494650 0.000000 11 H 2.137975 4.600983 5.303995 4.307894 2.463655 12 H 1.089891 2.684297 4.621292 5.006654 4.307893 13 H 3.447367 1.085890 2.711743 4.960186 6.025665 14 H 4.249748 2.711743 1.085890 3.696790 5.561179 15 S 3.902832 2.368036 2.368035 4.401455 5.687717 16 O 3.952907 3.214551 3.214550 4.447518 5.358339 17 O 5.127593 3.102672 3.102670 5.512357 7.033901 18 H 4.616559 3.887484 1.084005 2.486171 4.779153 19 H 2.715048 1.084004 3.887483 5.556039 5.915145 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 5.561178 3.696790 0.000000 14 H 6.025665 4.960186 2.184531 0.000000 15 S 5.687717 4.401455 2.479350 2.479350 0.000000 16 O 5.358339 4.447519 3.678022 3.678022 1.423931 17 O 7.033901 5.512358 2.737526 2.737525 1.425713 18 H 5.915145 5.556040 3.741651 1.796586 2.969093 19 H 4.779153 2.486171 1.796585 3.741651 2.969093 16 17 18 19 16 O 0.000000 17 O 2.567581 0.000000 18 H 3.604845 3.575546 0.000000 19 H 3.604846 3.575547 4.931143 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0052780 0.7011206 0.6546371 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7117061860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.400173710386E-02 A.U. after 19 cycles NFock= 18 Conv=0.88D-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=3.68D-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=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 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 3.948791 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 4.125511 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125512 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172170 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 4.412626 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412627 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 4.659635 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643900 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672865 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 0.051209 3 C -0.172171 4 C -0.125511 5 C -0.125512 6 C -0.172170 7 C -0.412626 8 C -0.412627 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 1.340365 16 O -0.643900 17 O -0.672865 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 0.051209 3 C -0.016685 4 C 0.024716 5 C 0.024715 6 C -0.016684 7 C -0.071040 8 C -0.071040 15 S 1.340365 16 O -0.643900 17 O -0.672865 APT charges: 1 1 C 0.051209 2 C 0.051209 3 C -0.172171 4 C -0.125511 5 C -0.125512 6 C -0.172170 7 C -0.412626 8 C -0.412627 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 1.340365 16 O -0.643900 17 O -0.672865 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 0.051209 3 C -0.016685 4 C 0.024716 5 C 0.024715 6 C -0.016684 7 C -0.071040 8 C -0.071040 15 S 1.340365 16 O -0.643900 17 O -0.672865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377117061860D+02 E-N=-6.035223340530D+02 KE=-3.434125139816D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.066 0.000 83.333 27.282 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 -0.000005873 -0.000005514 -0.000002567 2 6 -0.000006588 0.000004858 -0.000003057 3 6 0.000002834 0.000000428 0.000002420 4 6 -0.000001560 0.000002033 -0.000000648 5 6 -0.000000872 -0.000001926 -0.000000162 6 6 0.000001741 -0.000000256 0.000001870 7 6 0.000009495 0.000000121 -0.000004252 8 6 0.000009447 0.000000391 -0.000004196 9 1 0.000000068 0.000000118 -0.000000069 10 1 0.000000201 0.000000126 0.000000021 11 1 0.000000151 -0.000000013 -0.000000046 12 1 0.000000053 -0.000000071 -0.000000103 13 1 -0.000000870 0.000000191 0.000001586 14 1 -0.000000707 -0.000000144 0.000001696 15 16 -0.000005058 0.000000001 0.000005726 16 8 -0.000000025 -0.000000002 0.000000972 17 8 -0.000001406 -0.000000004 -0.000000314 18 1 -0.000000542 -0.000000534 0.000000518 19 1 -0.000000488 0.000000197 0.000000605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009495 RMS 0.000002856 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 0.701730 -0.727125 -0.663483 2 6 0 0.701730 0.727124 -0.663483 3 6 0 1.843977 1.412901 -0.080261 4 6 0 2.896774 0.722807 0.426033 5 6 0 2.896774 -0.722806 0.426033 6 6 0 1.843978 -1.412901 -0.080260 7 6 0 -0.453934 -1.404519 -0.998330 8 6 0 -0.453935 1.404517 -0.998331 9 1 0 1.826513 2.502516 -0.080271 10 1 0 3.762676 1.232235 0.847597 11 1 0 3.762676 -1.232234 0.847598 12 1 0 1.826514 -2.502516 -0.080269 13 1 0 -1.125755 -1.095234 -1.794437 14 1 0 -1.125756 1.095231 -1.794438 15 16 0 -1.758992 0.000000 0.341453 16 8 0 -1.379330 0.000001 1.716063 17 8 0 -3.080200 0.000000 -0.198872 18 1 0 -0.572227 2.455237 -0.758563 19 1 0 -0.572226 -2.455238 -0.758561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454249 0.000000 3 C 2.494912 1.454361 0.000000 4 C 2.847379 2.450568 1.356814 0.000000 5 C 2.450568 2.847378 2.434330 1.445614 0.000000 6 C 1.454362 2.494913 2.825803 2.434330 1.356814 7 C 1.380776 2.447771 3.749813 4.216819 3.704157 8 C 2.447770 1.380776 2.474534 3.704158 4.216819 9 H 3.469272 2.181121 1.089755 2.137561 3.435769 10 H 3.935968 3.450782 2.138918 1.089505 2.179378 11 H 3.450782 3.935968 3.396921 2.179378 1.089505 12 H 2.181122 3.469273 3.915456 3.435769 2.137560 13 H 2.180427 2.817755 4.248346 4.941305 4.609764 14 H 2.817755 2.180428 3.443636 4.609765 4.941305 15 S 2.755677 2.755677 3.893009 4.712299 4.712299 16 O 3.243727 3.243727 3.951301 4.524566 4.524566 17 O 3.879119 3.879119 5.124244 6.052865 6.052865 18 H 3.429203 2.149041 2.717461 4.054447 4.851514 19 H 2.149041 3.429203 4.610925 4.851514 4.054447 6 7 8 9 10 6 C 0.000000 7 C 2.474534 0.000000 8 C 3.749814 2.809036 0.000000 9 H 3.915456 4.616080 2.692374 0.000000 10 H 3.396920 5.304688 4.606185 2.494651 0.000000 11 H 2.138917 4.606184 5.304688 4.307903 2.464469 12 H 1.089755 2.692373 4.616080 5.005032 4.307903 13 H 3.443636 1.086641 2.708114 4.959642 6.024468 14 H 4.248347 2.708114 1.086641 3.692521 5.558407 15 S 3.893010 2.338989 2.338988 4.392753 5.680088 16 O 3.951302 3.193269 3.193268 4.445990 5.358439 17 O 5.124245 3.083680 3.083678 5.509309 7.031248 18 H 4.610925 3.869005 1.084202 2.493244 4.781931 19 H 2.717461 1.084201 3.869004 5.549176 5.913423 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 6.024468 4.959642 2.190464 0.000000 15 S 5.680088 4.392754 2.482448 2.482447 0.000000 16 O 5.358439 4.445991 3.686116 3.686115 1.426078 17 O 7.031248 5.509310 2.750494 2.750493 1.427425 18 H 5.913424 5.549176 3.739689 1.796956 2.940516 19 H 4.781931 2.493244 1.796955 3.739688 2.940517 16 17 18 19 16 O 0.000000 17 O 2.561237 0.000000 18 H 3.578181 3.554064 0.000000 19 H 3.578182 3.554066 4.910475 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207339 0.7029743 0.6560901 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0026172440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.chk" B after Tr= 0.082135 0.000000 -0.037860 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) = 0.370017735600E-02 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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=8.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=7.49D-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=2.88D-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=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.69D-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=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=3.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001041992 0.000966791 0.000635841 2 6 0.001041281 -0.000967452 0.000635347 3 6 -0.000520249 -0.000139013 -0.000490680 4 6 0.000229527 -0.000525267 -0.000003498 5 6 0.000230208 0.000525376 -0.000003012 6 6 -0.000521341 0.000139185 -0.000491235 7 6 -0.003544778 0.002004098 0.002769930 8 6 -0.003544825 -0.002003588 0.002769987 9 1 -0.000018162 -0.000016524 -0.000015606 10 1 -0.000014771 0.000004764 -0.000004463 11 1 -0.000014818 -0.000004651 -0.000004529 12 1 -0.000018177 0.000016574 -0.000015640 13 1 0.000362567 -0.000212015 -0.000126331 14 1 0.000362724 0.000212055 -0.000126225 15 16 0.005022914 0.000000025 -0.005389063 16 8 -0.000315705 -0.000000012 -0.001237655 17 8 0.000665311 -0.000000015 0.000506820 18 1 -0.000221876 -0.000203250 0.000294965 19 1 -0.000221823 0.000202919 0.000295047 ------------------------------------------------------------------- Cartesian Forces: Max 0.005389063 RMS 0.001404388 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 = 0.000004811 at pt 43 Maximum DWI gradient std dev = 0.055052382 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 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 0.704695 -0.723809 -0.661235 2 6 0 0.704694 0.723809 -0.661235 3 6 0 1.842511 1.412146 -0.081966 4 6 0 2.897387 0.721191 0.425864 5 6 0 2.897387 -0.721190 0.425864 6 6 0 1.842511 -1.412146 -0.081965 7 6 0 -0.467049 -1.395684 -0.986122 8 6 0 -0.467049 1.395682 -0.986123 9 1 0 1.825535 2.501596 -0.081221 10 1 0 3.762018 1.232682 0.847424 11 1 0 3.762018 -1.232680 0.847425 12 1 0 1.825536 -2.501596 -0.081220 13 1 0 -1.114949 -1.100667 -1.807481 14 1 0 -1.114950 1.100664 -1.807482 15 16 0 -1.751047 0.000000 0.332926 16 8 0 -1.380359 0.000001 1.712308 17 8 0 -3.078199 0.000000 -0.197267 18 1 0 -0.584121 2.445666 -0.741889 19 1 0 -0.584119 -2.445667 -0.741887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447618 0.000000 3 C 2.488471 1.450513 0.000000 4 C 2.842131 2.447385 1.359439 0.000000 5 C 2.447385 2.842131 2.433471 1.442381 0.000000 6 C 1.450513 2.488471 2.824293 2.433471 1.359439 7 C 1.389226 2.443518 3.746395 4.218328 3.710536 8 C 2.443518 1.389226 2.480290 3.710536 4.218328 9 H 3.463515 2.180190 1.089582 2.139122 3.433999 10 H 3.930793 3.447061 2.140206 1.089460 2.177823 11 H 3.447061 3.930793 3.397556 2.177823 1.089460 12 H 2.180190 3.463515 3.913779 3.433999 2.139122 13 H 2.183347 2.820229 4.247141 4.940226 4.607676 14 H 2.820229 2.183347 3.438168 4.607676 4.940226 15 S 2.746438 2.746438 3.883291 4.704965 4.704965 16 O 3.241151 3.241150 3.949742 4.524839 4.524839 17 O 3.879362 3.879361 5.120628 6.051118 6.051118 18 H 3.422444 2.152287 2.718860 4.056890 4.849074 19 H 2.152287 3.422444 4.605079 4.849074 4.056890 6 7 8 9 10 6 C 0.000000 7 C 2.480290 0.000000 8 C 3.746395 2.791366 0.000000 9 H 3.913779 4.611244 2.701451 0.000000 10 H 3.397556 5.306147 4.612317 2.494492 0.000000 11 H 2.140206 4.612317 5.306147 4.307803 2.465362 12 H 1.089582 2.701451 4.611244 5.003191 4.307803 13 H 3.438168 1.086941 2.706688 4.960113 6.023109 14 H 4.247140 2.706688 1.086941 3.686331 5.554346 15 S 3.883292 2.310081 2.310080 4.384226 5.672574 16 O 3.949743 3.172318 3.172317 4.444377 5.358318 17 O 5.120629 3.064038 3.064037 5.506183 7.028474 18 H 4.605079 3.850886 1.084353 2.499211 4.783949 19 H 2.718860 1.084353 3.850886 5.542412 5.911436 11 12 13 14 15 11 H 0.000000 12 H 2.494492 0.000000 13 H 5.554346 3.686331 0.000000 14 H 6.023109 4.960112 2.201331 0.000000 15 S 5.672574 4.384227 2.489464 2.489463 0.000000 16 O 5.358318 4.444378 3.697408 3.697408 1.428323 17 O 7.028474 5.506184 2.767418 2.767418 1.429138 18 H 5.911436 5.542412 3.740821 1.796190 2.915171 19 H 4.783948 2.499210 1.796190 3.740821 2.915173 16 17 18 19 16 O 0.000000 17 O 2.555218 0.000000 18 H 3.555047 3.535296 0.000000 19 H 3.555048 3.535298 4.891333 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360059 0.7046816 0.6575017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2770335687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = 0.263629531787E-02 A.U. after 15 cycles NFock= 14 Conv=0.29D-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 0.002107904 0.001975869 0.001447494 2 6 0.002107906 -0.001975891 0.001447483 3 6 -0.001056940 -0.000385386 -0.001119660 4 6 0.000484381 -0.001129373 -0.000036309 5 6 0.000484405 0.001129382 -0.000036288 6 6 -0.001056936 0.000385378 -0.001119657 7 6 -0.007997138 0.004961941 0.006700932 8 6 -0.007997122 -0.004961914 0.006700932 9 1 -0.000045929 -0.000042684 -0.000039185 10 1 -0.000035984 0.000017576 -0.000004046 11 1 -0.000035983 -0.000017574 -0.000004047 12 1 -0.000045927 0.000042682 -0.000039188 13 1 0.000713470 -0.000392541 -0.000447655 14 1 0.000713478 0.000392551 -0.000447649 15 16 0.011913073 0.000000003 -0.012764481 16 8 -0.000749067 -0.000000009 -0.002867331 17 8 0.001569462 -0.000000010 0.001176807 18 1 -0.000536526 -0.000453524 0.000725924 19 1 -0.000536529 0.000453523 0.000725924 ------------------------------------------------------------------- Cartesian Forces: Max 0.012764481 RMS 0.003290517 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 = 0.000005562 at pt 69 Maximum DWI gradient std dev = 0.025487385 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 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 0.708098 -0.720449 -0.658742 2 6 0 0.708098 0.720449 -0.658742 3 6 0 1.840865 1.411414 -0.083869 4 6 0 2.898147 0.719313 0.425757 5 6 0 2.898147 -0.719312 0.425758 6 6 0 1.840866 -1.411414 -0.083868 7 6 0 -0.480590 -1.386920 -0.974157 8 6 0 -0.480591 1.386918 -0.974158 9 1 0 1.824589 2.500686 -0.082003 10 1 0 3.761262 1.233147 0.847430 11 1 0 3.761262 -1.233146 0.847431 12 1 0 1.824590 -2.500686 -0.082002 13 1 0 -1.102868 -1.107448 -1.820753 14 1 0 -1.102868 1.107445 -1.820754 15 16 0 -1.743282 0.000000 0.324601 16 8 0 -1.381317 0.000001 1.708627 17 8 0 -3.076158 0.000000 -0.195758 18 1 0 -0.595015 2.436633 -0.726796 19 1 0 -0.595013 -2.436635 -0.726795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440898 0.000000 3 C 2.481629 1.446055 0.000000 4 C 2.836436 2.443861 1.362559 0.000000 5 C 2.443861 2.836436 2.432603 1.438624 0.000000 6 C 1.446055 2.481629 2.822828 2.432603 1.362559 7 C 1.398803 2.439973 3.743320 4.220408 3.717705 8 C 2.439972 1.398803 2.486438 3.717705 4.220408 9 H 3.457585 2.179089 1.089395 2.140944 3.432016 10 H 3.925163 3.442852 2.141733 1.089404 2.175976 11 H 3.442852 3.925163 3.398373 2.175976 1.089404 12 H 2.179089 3.457585 3.912135 3.432016 2.140944 13 H 2.186237 2.823308 4.245821 4.938824 4.604952 14 H 2.823308 2.186237 3.431433 4.604952 4.938824 15 S 2.737750 2.737749 3.873635 4.697926 4.697926 16 O 3.238694 3.238694 3.948112 4.525150 4.525150 17 O 3.879948 3.879947 5.116808 6.049464 6.049464 18 H 3.416124 2.155927 2.719916 4.059526 4.846705 19 H 2.155927 3.416124 4.599385 4.846705 4.059525 6 7 8 9 10 6 C 0.000000 7 C 2.486438 0.000000 8 C 3.743320 2.773838 0.000000 9 H 3.912135 4.606872 2.711139 0.000000 10 H 3.398373 5.308130 4.618998 2.494234 0.000000 11 H 2.141733 4.618998 5.308130 4.307674 2.466293 12 H 1.089395 2.711138 4.606872 5.001372 4.307674 13 H 3.431433 1.087225 2.706624 4.961037 6.021407 14 H 4.245821 2.706624 1.087225 3.678910 5.549303 15 S 3.873636 2.281383 2.281383 4.375895 5.665157 16 O 3.948113 3.151538 3.151537 4.442704 5.358025 17 O 5.116809 3.044080 3.044079 5.503062 7.025610 18 H 4.599385 3.833254 1.084519 2.504864 4.785782 19 H 2.719915 1.084519 3.833254 5.536006 5.909536 11 12 13 14 15 11 H 0.000000 12 H 2.494234 0.000000 13 H 5.549303 3.678910 0.000000 14 H 6.021407 4.961036 2.214893 0.000000 15 S 5.665157 4.375896 2.497822 2.497822 0.000000 16 O 5.358025 4.442705 3.709515 3.709515 1.430576 17 O 7.025611 5.503063 2.785843 2.785843 1.430850 18 H 5.909536 5.536006 3.743684 1.794825 2.891563 19 H 4.785782 2.504863 1.794825 3.743684 2.891564 16 17 18 19 16 O 0.000000 17 O 2.549347 0.000000 18 H 3.533658 3.517848 0.000000 19 H 3.533659 3.517850 4.873268 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511269 0.7063152 0.6588668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5413923561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.chk" B after Tr= -0.000010 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) = 0.610247543307E-03 A.U. after 15 cycles NFock= 14 Conv=0.39D-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 0.003434027 0.003028584 0.002538347 2 6 0.003434028 -0.003028596 0.002538338 3 6 -0.001728407 -0.000671291 -0.001964091 4 6 0.000842800 -0.001954782 -0.000063504 5 6 0.000842804 0.001954788 -0.000063498 6 6 -0.001728396 0.000671284 -0.001964088 7 6 -0.013393531 0.008526715 0.011342822 8 6 -0.013393512 -0.008526694 0.011342830 9 1 -0.000077712 -0.000073187 -0.000057481 10 1 -0.000066521 0.000036106 0.000006927 11 1 -0.000066519 -0.000036105 0.000006927 12 1 -0.000077710 0.000073187 -0.000057482 13 1 0.001153688 -0.000664518 -0.000858433 14 1 0.001153689 0.000664522 -0.000858432 15 16 0.019849995 0.000000008 -0.021293795 16 8 -0.001179307 -0.000000013 -0.004804024 17 8 0.002719583 -0.000000012 0.001877887 18 1 -0.000859497 -0.000735530 0.001165376 19 1 -0.000859502 0.000735533 0.001165374 ------------------------------------------------------------------- Cartesian Forces: Max 0.021293795 RMS 0.005514186 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 = 0.000003321 at pt 70 Maximum DWI gradient std dev = 0.010990561 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73274 # 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 0.711633 -0.717342 -0.656049 2 6 0 0.711633 0.717342 -0.656049 3 6 0 1.839120 1.410717 -0.085923 4 6 0 2.899014 0.717272 0.425678 5 6 0 2.899014 -0.717271 0.425678 6 6 0 1.839120 -1.410717 -0.085923 7 6 0 -0.494349 -1.378117 -0.962295 8 6 0 -0.494350 1.378115 -0.962296 9 1 0 1.823685 2.499811 -0.082650 10 1 0 3.760423 1.233644 0.847585 11 1 0 3.760424 -1.233643 0.847585 12 1 0 1.823686 -2.499811 -0.082648 13 1 0 -1.090058 -1.115172 -1.833476 14 1 0 -1.090058 1.115170 -1.833477 15 16 0 -1.735627 0.000000 0.316380 16 8 0 -1.382189 0.000001 1.704902 17 8 0 -3.074021 0.000000 -0.194349 18 1 0 -0.605347 2.427887 -0.712688 19 1 0 -0.605346 -2.427889 -0.712687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434684 0.000000 3 C 2.474855 1.441194 0.000000 4 C 2.830704 2.440240 1.366008 0.000000 5 C 2.440240 2.830704 2.431758 1.434543 0.000000 6 C 1.441194 2.474855 2.821434 2.431758 1.366008 7 C 1.408830 2.437032 3.740415 4.222800 3.725333 8 C 2.437032 1.408830 2.492824 3.725333 4.222800 9 H 3.451887 2.177762 1.089208 2.142936 3.429920 10 H 3.919488 3.438402 2.143408 1.089345 2.173960 11 H 3.438402 3.919488 3.399336 2.173960 1.089345 12 H 2.177762 3.451887 3.910560 3.429920 2.142936 13 H 2.188766 2.826753 4.244307 4.937036 4.601609 14 H 2.826753 2.188766 3.423650 4.601609 4.937036 15 S 2.729337 2.729336 3.864037 4.691090 4.691090 16 O 3.236165 3.236164 3.946392 4.525438 4.525439 17 O 3.880582 3.880582 5.112810 6.047814 6.047814 18 H 3.410295 2.159539 2.720825 4.062343 4.844424 19 H 2.159539 3.410295 4.593815 4.844424 4.062342 6 7 8 9 10 6 C 0.000000 7 C 2.492824 0.000000 8 C 3.740414 2.756232 0.000000 9 H 3.910560 4.602759 2.721262 0.000000 10 H 3.399336 5.310372 4.625974 2.493886 0.000000 11 H 2.143408 4.625974 5.310372 4.307548 2.467287 12 H 1.089208 2.721262 4.602759 4.999623 4.307548 13 H 3.423650 1.087642 2.707453 4.962197 6.019319 14 H 4.244307 2.707453 1.087642 3.670495 5.543402 15 S 3.864038 2.252773 2.252772 4.367721 5.657793 16 O 3.946393 3.130721 3.130720 4.440949 5.357549 17 O 5.112811 3.023847 3.023846 5.499914 7.022616 18 H 4.593815 3.815795 1.084733 2.510442 4.787548 19 H 2.720824 1.084733 3.815795 5.529861 5.907724 11 12 13 14 15 11 H 0.000000 12 H 2.493886 0.000000 13 H 5.543402 3.670495 0.000000 14 H 6.019319 4.962197 2.230342 0.000000 15 S 5.657794 4.367722 2.506441 2.506441 0.000000 16 O 5.357550 4.440950 3.721434 3.721434 1.432799 17 O 7.022616 5.499915 2.804720 2.804720 1.432530 18 H 5.907725 5.529861 3.747583 1.792858 2.868998 19 H 4.787548 2.510442 1.792858 3.747583 2.868999 16 17 18 19 16 O 0.000000 17 O 2.543511 0.000000 18 H 3.513241 3.501095 0.000000 19 H 3.513242 3.501096 4.855776 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662475 0.7079199 0.6602025 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8031470053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.246417096065E-02 A.U. after 17 cycles NFock= 16 Conv=0.73D-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 0.004654684 0.003723454 0.003772351 2 6 0.004654684 -0.003723458 0.003772347 3 6 -0.002408683 -0.000908382 -0.002886100 4 6 0.001249916 -0.002831064 -0.000104874 5 6 0.001249924 0.002831066 -0.000104869 6 6 -0.002408675 0.000908379 -0.002886093 7 6 -0.018854846 0.012193924 0.016054300 8 6 -0.018854828 -0.012193901 0.016054314 9 1 -0.000104440 -0.000098893 -0.000068600 10 1 -0.000101009 0.000058313 0.000024728 11 1 -0.000101010 -0.000058311 0.000024727 12 1 -0.000104438 0.000098890 -0.000068601 13 1 0.001601131 -0.000976755 -0.001203303 14 1 0.001601133 0.000976764 -0.001203299 15 16 0.027737179 -0.000000008 -0.029880493 16 8 -0.001501902 -0.000000010 -0.006936352 17 8 0.004041863 -0.000000009 0.002482397 18 1 -0.001175337 -0.001012007 0.001578708 19 1 -0.001175345 0.001012009 0.001578712 ------------------------------------------------------------------- Cartesian Forces: Max 0.029880493 RMS 0.007754290 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 = 0.000002983 at pt 13 Maximum DWI gradient std dev = 0.007490019 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.97702 # 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 0.715013 -0.714708 -0.653193 2 6 0 0.715012 0.714707 -0.653194 3 6 0 1.837362 1.410074 -0.088074 4 6 0 2.899944 0.715175 0.425586 5 6 0 2.899944 -0.715174 0.425586 6 6 0 1.837363 -1.410074 -0.088073 7 6 0 -0.508144 -1.369175 -0.950397 8 6 0 -0.508145 1.369173 -0.950398 9 1 0 1.822843 2.498998 -0.083199 10 1 0 3.759524 1.234185 0.847845 11 1 0 3.759524 -1.234184 0.847846 12 1 0 1.822844 -2.498998 -0.083197 13 1 0 -1.077019 -1.123484 -1.845021 14 1 0 -1.077020 1.123482 -1.845022 15 16 0 -1.728013 0.000000 0.308156 16 8 0 -1.382966 0.000001 1.701017 17 8 0 -3.071734 0.000000 -0.193030 18 1 0 -0.615534 2.419207 -0.699010 19 1 0 -0.615533 -2.419208 -0.699009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429415 0.000000 3 C 2.468547 1.436163 0.000000 4 C 2.825288 2.436738 1.369602 0.000000 5 C 2.436738 2.825288 2.430968 1.430349 0.000000 6 C 1.436163 2.468547 2.820147 2.430968 1.369602 7 C 1.418721 2.434544 3.737543 4.225270 3.733111 8 C 2.434544 1.418721 2.499336 3.733111 4.225270 9 H 3.446750 2.176207 1.089032 2.145002 3.427815 10 H 3.914122 3.433952 2.145131 1.089290 2.171907 11 H 3.433952 3.914122 3.400405 2.171907 1.089290 12 H 2.176207 3.446750 3.909102 3.427815 2.145002 13 H 2.190646 2.830332 4.242570 4.934831 4.597675 14 H 2.830331 2.190646 3.415058 4.597675 4.934831 15 S 2.720914 2.720914 3.854504 4.684362 4.684362 16 O 3.233362 3.233362 3.944574 4.525650 4.525651 17 O 3.880981 3.880980 5.108674 6.046081 6.046082 18 H 3.404978 2.162816 2.721818 4.065345 4.842277 19 H 2.162816 3.404978 4.588392 4.842277 4.065345 6 7 8 9 10 6 C 0.000000 7 C 2.499336 0.000000 8 C 3.737543 2.738348 0.000000 9 H 3.909102 4.598728 2.731674 0.000000 10 H 3.400405 5.312641 4.633023 2.493457 0.000000 11 H 2.145131 4.633023 5.312641 4.307462 2.468369 12 H 1.089032 2.731674 4.598728 4.997997 4.307462 13 H 3.415058 1.088271 2.708746 4.963426 6.016833 14 H 4.242570 2.708746 1.088271 3.661321 5.536781 15 S 3.854505 2.224112 2.224111 4.359670 5.650445 16 O 3.944575 3.109655 3.109654 4.439102 5.356894 17 O 5.108675 3.003371 3.003370 5.496721 7.019453 18 H 4.588392 3.798232 1.085034 2.516202 4.789381 19 H 2.721818 1.085034 3.798232 5.523917 5.906028 11 12 13 14 15 11 H 0.000000 12 H 2.493457 0.000000 13 H 5.536781 3.661321 0.000000 14 H 6.016833 4.963426 2.246966 0.000000 15 S 5.650446 4.359671 2.514394 2.514394 0.000000 16 O 5.356894 4.439103 3.732319 3.732319 1.434963 17 O 7.019454 5.496722 2.823150 2.823150 1.434147 18 H 5.906028 5.523917 3.751929 1.790311 2.846850 19 H 4.789381 2.516202 1.790311 3.751929 2.846851 16 17 18 19 16 O 0.000000 17 O 2.537589 0.000000 18 H 3.493085 3.484465 0.000000 19 H 3.493086 3.484467 4.838415 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815242 0.7095384 0.6615252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0691027615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.651328987124E-02 A.U. after 15 cycles NFock= 14 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=1.42D-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=7.81D-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 0.005338092 0.003810177 0.004953859 2 6 0.005338092 -0.003810181 0.004953855 3 6 -0.002924353 -0.001034059 -0.003703019 4 6 0.001613599 -0.003529912 -0.000191092 5 6 0.001613599 0.003529918 -0.000191090 6 6 -0.002924347 0.001034050 -0.003703017 7 6 -0.023429149 0.015507303 0.020255030 8 6 -0.023429126 -0.015507276 0.020255042 9 1 -0.000119185 -0.000112746 -0.000074221 10 1 -0.000132622 0.000081128 0.000043220 11 1 -0.000132620 -0.000081127 0.000043221 12 1 -0.000119184 0.000112747 -0.000074221 13 1 0.001951218 -0.001255533 -0.001364932 14 1 0.001951215 0.001255534 -0.001364930 15 16 0.034578095 0.000000001 -0.037524950 16 8 -0.001650994 -0.000000017 -0.009112882 17 8 0.005418924 -0.000000014 0.002905957 18 1 -0.001470623 -0.001259662 0.001947086 19 1 -0.001470629 0.001259668 0.001947085 ------------------------------------------------------------------- Cartesian Forces: Max 0.037524950 RMS 0.009704716 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 = 0.000005113 at pt 27 Maximum DWI gradient std dev = 0.005919471 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.22130 # 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 0.718031 -0.712632 -0.650201 2 6 0 0.718031 0.712631 -0.650202 3 6 0 1.835666 1.409503 -0.090269 4 6 0 2.900899 0.713111 0.425449 5 6 0 2.900900 -0.713110 0.425449 6 6 0 1.835666 -1.409503 -0.090268 7 6 0 -0.521835 -1.360043 -0.938370 8 6 0 -0.521836 1.360042 -0.938371 9 1 0 1.822084 2.498272 -0.083686 10 1 0 3.758587 1.234775 0.848170 11 1 0 3.758587 -1.234773 0.848171 12 1 0 1.822085 -2.498272 -0.083684 13 1 0 -1.064204 -1.132080 -1.854921 14 1 0 -1.064205 1.132078 -1.854922 15 16 0 -1.720394 0.000000 0.299855 16 8 0 -1.383638 0.000001 1.696886 17 8 0 -3.069263 0.000000 -0.191796 18 1 0 -0.625877 2.410445 -0.685353 19 1 0 -0.625876 -2.410446 -0.685351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425263 0.000000 3 C 2.462943 1.431176 0.000000 4 C 2.820404 2.433504 1.373190 0.000000 5 C 2.433504 2.820404 2.430263 1.426221 0.000000 6 C 1.431176 2.462943 2.819006 2.430263 1.373190 7 C 1.428093 2.432342 3.734632 4.227657 3.740807 8 C 2.432342 1.428094 2.505901 3.740807 4.227657 9 H 3.442351 2.174485 1.088873 2.147059 3.425790 10 H 3.909282 3.429684 2.146817 1.089245 2.169925 11 H 3.429684 3.909282 3.401543 2.169925 1.089245 12 H 2.174485 3.442351 3.907804 3.425790 2.147059 13 H 2.191723 2.833844 4.240624 4.932227 4.593221 14 H 2.833844 2.191723 3.405909 4.593221 4.932227 15 S 2.712262 2.712262 3.845056 4.677676 4.677676 16 O 3.230120 3.230120 3.942656 4.525742 4.525743 17 O 3.880925 3.880924 5.104443 6.044201 6.044201 18 H 3.400137 2.165616 2.723086 4.068534 4.840313 19 H 2.165616 3.400137 4.583156 4.840313 4.068534 6 7 8 9 10 6 C 0.000000 7 C 2.505900 0.000000 8 C 3.734632 2.720085 0.000000 9 H 3.907804 4.594675 2.742265 0.000000 10 H 3.401543 5.314774 4.639983 2.492955 0.000000 11 H 2.146817 4.639982 5.314774 4.307439 2.469549 12 H 1.088873 2.742264 4.594675 4.996544 4.307439 13 H 3.405909 1.089127 2.710148 4.964614 6.013985 14 H 4.240624 2.710148 1.089127 3.651634 5.529609 15 S 3.845056 2.195328 2.195327 4.351737 5.643097 16 O 3.942657 3.088203 3.088202 4.437167 5.356068 17 O 5.104443 2.982697 2.982696 5.493481 7.016105 18 H 4.583156 3.780400 1.085444 2.522346 4.791389 19 H 2.723086 1.085444 3.780400 5.518154 5.904476 11 12 13 14 15 11 H 0.000000 12 H 2.492955 0.000000 13 H 5.529609 3.651633 0.000000 14 H 6.013985 4.964614 2.264158 0.000000 15 S 5.643097 4.351738 2.520962 2.520962 0.000000 16 O 5.356068 4.437168 3.741521 3.741520 1.437045 17 O 7.016106 5.493481 2.840396 2.840396 1.435677 18 H 5.904476 5.518154 3.756262 1.787245 2.824685 19 H 4.791389 2.522346 1.787245 3.756262 2.824686 16 17 18 19 16 O 0.000000 17 O 2.531491 0.000000 18 H 3.472679 3.467561 0.000000 19 H 3.472680 3.467562 4.820891 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0970759 0.7112011 0.6628466 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3441726279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.113511527730E-01 A.U. after 15 cycles NFock= 14 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=1.41D-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 0.005337230 0.003364203 0.005967043 2 6 0.005337230 -0.003364207 0.005967041 3 6 -0.003193709 -0.001030084 -0.004306196 4 6 0.001875366 -0.003932426 -0.000336918 5 6 0.001875365 0.003932432 -0.000336918 6 6 -0.003193704 0.001030075 -0.004306195 7 6 -0.026660652 0.018195071 0.023647759 8 6 -0.026660626 -0.018195039 0.023647769 9 1 -0.000120063 -0.000113037 -0.000077607 10 1 -0.000156603 0.000101700 0.000057233 11 1 -0.000156602 -0.000101700 0.000057234 12 1 -0.000120062 0.000113038 -0.000077607 13 1 0.002147051 -0.001457022 -0.001319574 14 1 0.002147047 0.001457024 -0.001319572 15 16 0.039881711 0.000000002 -0.043711049 16 8 -0.001614131 -0.000000020 -0.011202107 17 8 0.006741549 -0.000000016 0.003124326 18 1 -0.001733195 -0.001465424 0.002262669 19 1 -0.001733202 0.001465430 0.002262667 ------------------------------------------------------------------- Cartesian Forces: Max 0.043711049 RMS 0.011217852 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 = 0.004699473 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.46557 # 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 0.720572 -0.711099 -0.647079 2 6 0 0.720572 0.711098 -0.647080 3 6 0 1.834074 1.409023 -0.092470 4 6 0 2.901855 0.711143 0.425241 5 6 0 2.901855 -0.711142 0.425241 6 6 0 1.834075 -1.409023 -0.092469 7 6 0 -0.535325 -1.350728 -0.926170 8 6 0 -0.535326 1.350727 -0.926171 9 1 0 1.821430 2.497652 -0.084144 10 1 0 3.757635 1.235409 0.848522 11 1 0 3.757635 -1.235407 0.848522 12 1 0 1.821431 -2.497652 -0.084142 13 1 0 -1.051985 -1.140735 -1.862900 14 1 0 -1.051985 1.140732 -1.862901 15 16 0 -1.712753 0.000000 0.291439 16 8 0 -1.384196 0.000001 1.692452 17 8 0 -3.066589 0.000000 -0.190648 18 1 0 -0.636538 2.401532 -0.671460 19 1 0 -0.636537 -2.401534 -0.671458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422197 0.000000 3 C 2.458129 1.426387 0.000000 4 C 2.816139 2.430611 1.376669 0.000000 5 C 2.430611 2.816139 2.429668 1.422286 0.000000 6 C 1.426387 2.458129 2.818047 2.429668 1.376669 7 C 1.436766 2.430288 3.731667 4.229874 3.748279 8 C 2.430288 1.436766 2.512472 3.748279 4.229874 9 H 3.438731 2.172685 1.088734 2.149047 3.423909 10 H 3.905056 3.425708 2.148416 1.089210 2.168083 11 H 3.425708 3.905056 3.402729 2.168083 1.089210 12 H 2.172685 3.438731 3.906705 3.423909 2.149047 13 H 2.191978 2.837157 4.238517 4.929289 4.588354 14 H 2.837157 2.191977 3.396431 4.588354 4.929289 15 S 2.703248 2.703248 3.835716 4.671000 4.671000 16 O 3.226317 3.226316 3.940628 4.525680 4.525680 17 O 3.880280 3.880280 5.100145 6.042132 6.042132 18 H 3.395705 2.167927 2.724743 4.071903 4.838566 19 H 2.167927 3.395705 4.578153 4.838566 4.071902 6 7 8 9 10 6 C 0.000000 7 C 2.512471 0.000000 8 C 3.731667 2.701455 0.000000 9 H 3.906705 4.590571 2.752953 0.000000 10 H 3.402729 5.316685 4.646756 2.492391 0.000000 11 H 2.148416 4.646756 5.316685 4.307492 2.470816 12 H 1.088734 2.752953 4.590571 4.995305 4.307492 13 H 3.396431 1.090182 2.711416 4.965718 6.010849 14 H 4.238517 2.711416 1.090182 3.641665 5.522067 15 S 3.835716 2.166420 2.166419 4.343936 5.635754 16 O 3.940629 3.066306 3.066305 4.435154 5.355079 17 O 5.100146 2.961883 2.961882 5.490204 7.012569 18 H 4.578154 3.762257 1.085962 2.528989 4.793635 19 H 2.724743 1.085962 3.762257 5.512582 5.903086 11 12 13 14 15 11 H 0.000000 12 H 2.492391 0.000000 13 H 5.522067 3.641665 0.000000 14 H 6.010849 4.965717 2.281467 0.000000 15 S 5.635754 4.343937 2.525681 2.525681 0.000000 16 O 5.355080 4.435156 3.748623 3.748622 1.439023 17 O 7.012570 5.490205 2.855929 2.855928 1.437107 18 H 5.903086 5.512582 3.760290 1.783745 2.802279 19 H 4.793635 2.528989 1.783745 3.760290 2.802280 16 17 18 19 16 O 0.000000 17 O 2.525175 0.000000 18 H 3.451728 3.450171 0.000000 19 H 3.451729 3.450173 4.803066 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129712 0.7129256 0.6641724 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6311631414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.chk" B after Tr= 0.000000 0.000000 0.000118 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) = -0.167591739095E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-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=7.53D-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 0.004760271 0.002625813 0.006790273 2 6 0.004760274 -0.002625814 0.006790271 3 6 -0.003234494 -0.000913282 -0.004675612 4 6 0.002022351 -0.004040538 -0.000539480 5 6 0.002022352 0.004040543 -0.000539481 6 6 -0.003234491 0.000913275 -0.004675611 7 6 -0.028552450 0.020154004 0.026178045 8 6 -0.028552421 -0.020153966 0.026178053 9 1 -0.000109145 -0.000101949 -0.000081725 10 1 -0.000171437 0.000118008 0.000063801 11 1 -0.000171437 -0.000118007 0.000063801 12 1 -0.000109144 0.000101948 -0.000081725 13 1 0.002184246 -0.001573363 -0.001109957 14 1 0.002184243 0.001573366 -0.001109953 15 16 0.043584411 -0.000000009 -0.048332287 16 8 -0.001409297 -0.000000020 -0.013113264 17 8 0.007932559 -0.000000015 0.003146527 18 1 -0.001953193 -0.001622461 0.002524162 19 1 -0.001953199 0.001622465 0.002524163 ------------------------------------------------------------------- Cartesian Forces: Max 0.048332287 RMS 0.012281502 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 = 0.003792260 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70984 # 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 0.722584 -0.710042 -0.643822 2 6 0 0.722583 0.710041 -0.643823 3 6 0 1.832608 1.408647 -0.094650 4 6 0 2.902792 0.709310 0.424943 5 6 0 2.902792 -0.709309 0.424943 6 6 0 1.832608 -1.408646 -0.094649 7 6 0 -0.548551 -1.341271 -0.913780 8 6 0 -0.548552 1.341269 -0.913781 9 1 0 1.820897 2.497152 -0.084603 10 1 0 3.756687 1.236076 0.848864 11 1 0 3.756688 -1.236075 0.848865 12 1 0 1.820898 -2.497152 -0.084602 13 1 0 -1.040652 -1.149299 -1.868835 14 1 0 -1.040652 1.149297 -1.868836 15 16 0 -1.705092 0.000000 0.282894 16 8 0 -1.384623 0.000001 1.687684 17 8 0 -3.063705 0.000000 -0.189595 18 1 0 -0.647586 2.392459 -0.657175 19 1 0 -0.647585 -2.392460 -0.657173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420082 0.000000 3 C 2.454095 1.421898 0.000000 4 C 2.812495 2.428080 1.379979 0.000000 5 C 2.428080 2.812495 2.429199 1.418619 0.000000 6 C 1.421898 2.454095 2.817293 2.429199 1.379979 7 C 1.444684 2.428279 3.728664 4.231883 3.755440 8 C 2.428279 1.444684 2.519015 3.755440 4.231883 9 H 3.435857 2.170895 1.088615 2.150933 3.422211 10 H 3.901445 3.422077 2.149902 1.089187 2.166419 11 H 3.422077 3.901445 3.403947 2.166419 1.089187 12 H 2.170895 3.435857 3.905829 3.422211 2.150933 13 H 2.191484 2.840211 4.236324 4.926114 4.583204 14 H 2.840211 2.191484 3.386830 4.583204 4.926114 15 S 2.693802 2.693802 3.826505 4.664321 4.664322 16 O 3.221863 3.221863 3.938473 4.525435 4.525436 17 O 3.878977 3.878976 5.095800 6.039856 6.039856 18 H 3.391615 2.169810 2.726845 4.075433 4.837058 19 H 2.169809 3.391615 4.573423 4.837058 4.075433 6 7 8 9 10 6 C 0.000000 7 C 2.519015 0.000000 8 C 3.728664 2.682540 0.000000 9 H 3.905829 4.586427 2.763673 0.000000 10 H 3.403947 5.318337 4.653286 2.491778 0.000000 11 H 2.149902 4.653285 5.318337 4.307625 2.472151 12 H 1.088615 2.763673 4.586427 4.994304 4.307625 13 H 3.386830 1.091396 2.712420 4.966745 6.007526 14 H 4.236324 2.712420 1.091396 3.631620 5.514335 15 S 3.826506 2.137434 2.137433 4.336291 5.628431 16 O 3.938474 3.043952 3.043951 4.433072 5.353931 17 O 5.095800 2.940995 2.940993 5.486905 7.008853 18 H 4.573424 3.743847 1.086579 2.536180 4.796144 19 H 2.726845 1.086579 3.743847 5.507227 5.901867 11 12 13 14 15 11 H 0.000000 12 H 2.491778 0.000000 13 H 5.514335 3.631620 0.000000 14 H 6.007525 4.966745 2.298596 0.000000 15 S 5.628431 4.336292 2.528301 2.528301 0.000000 16 O 5.353931 4.433073 3.753403 3.753403 1.440880 17 O 7.008854 5.486906 2.869404 2.869404 1.438428 18 H 5.901867 5.507227 3.763864 1.779909 2.779552 19 H 4.796144 2.536179 1.779909 3.763864 2.779553 16 17 18 19 16 O 0.000000 17 O 2.518629 0.000000 18 H 3.430079 3.432218 0.000000 19 H 3.430081 3.432220 4.784919 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292416 0.7147212 0.6655045 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9314114153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.225346919984E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-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=3.70D-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 0.003807595 0.001820550 0.007448865 2 6 0.003807592 -0.001820548 0.007448865 3 6 -0.003109434 -0.000716112 -0.004839279 4 6 0.002066124 -0.003915208 -0.000787803 5 6 0.002066125 0.003915213 -0.000787805 6 6 -0.003109433 0.000716106 -0.004839276 7 6 -0.029308287 0.021372557 0.027903145 8 6 -0.029308250 -0.021372514 0.027903153 9 1 -0.000090182 -0.000083048 -0.000088610 10 1 -0.000177267 0.000129048 0.000061819 11 1 -0.000177267 -0.000129047 0.000061820 12 1 -0.000090181 0.000083047 -0.000088610 13 1 0.002087832 -0.001617169 -0.000798775 14 1 0.002087829 0.001617172 -0.000798772 15 16 0.045813599 -0.000000017 -0.051467633 16 8 -0.001062845 -0.000000021 -0.014787229 17 8 0.008943249 -0.000000015 0.002990139 18 1 -0.002123395 -0.001728450 0.002732991 19 1 -0.002123403 0.001728456 0.002732994 ------------------------------------------------------------------- Cartesian Forces: Max 0.051467633 RMS 0.012940313 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 = 0.000004354 at pt 67 Maximum DWI gradient std dev = 0.003171035 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95412 # 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 0.724053 -0.709373 -0.640413 2 6 0 0.724053 0.709373 -0.640413 3 6 0 1.831271 1.408381 -0.096793 4 6 0 2.903698 0.707632 0.424537 5 6 0 2.903699 -0.707631 0.424537 6 6 0 1.831272 -1.408380 -0.096792 7 6 0 -0.561471 -1.331734 -0.901198 8 6 0 -0.561472 1.331733 -0.901199 9 1 0 1.820490 2.496778 -0.085094 10 1 0 3.755761 1.236766 0.849162 11 1 0 3.755762 -1.236764 0.849162 12 1 0 1.820491 -2.496778 -0.085093 13 1 0 -1.030415 -1.157693 -1.872721 14 1 0 -1.030415 1.157691 -1.872722 15 16 0 -1.697420 0.000000 0.274221 16 8 0 -1.384902 0.000001 1.682561 17 8 0 -3.060613 0.000000 -0.188655 18 1 0 -0.659028 2.383250 -0.642395 19 1 0 -0.659027 -2.383251 -0.642393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418746 0.000000 3 C 2.450783 1.417769 0.000000 4 C 2.809427 2.425897 1.383088 0.000000 5 C 2.425897 2.809427 2.428866 1.415264 0.000000 6 C 1.417769 2.450783 2.816761 2.428866 1.383088 7 C 1.451866 2.426252 3.725656 4.233673 3.762244 8 C 2.426252 1.451866 2.525503 3.762244 4.233674 9 H 3.433651 2.169187 1.088514 2.152698 3.420718 10 H 3.898403 3.418806 2.151265 1.089173 2.164947 11 H 3.418806 3.898403 3.405185 2.164947 1.089173 12 H 2.169187 3.433651 3.905191 3.420718 2.152698 13 H 2.190372 2.843004 4.234135 4.922812 4.577903 14 H 2.843004 2.190372 3.377280 4.577903 4.922812 15 S 2.683896 2.683896 3.817440 4.657642 4.657642 16 O 3.216693 3.216692 3.936166 4.524982 4.524982 17 O 3.876983 3.876982 5.091415 6.037364 6.037364 18 H 3.387807 2.171355 2.729404 4.079100 4.835795 19 H 2.171355 3.387807 4.568997 4.835795 4.079100 6 7 8 9 10 6 C 0.000000 7 C 2.525503 0.000000 8 C 3.725656 2.663467 0.000000 9 H 3.905191 4.582278 2.774365 0.000000 10 H 3.405185 5.319722 4.659537 2.491132 0.000000 11 H 2.151265 4.659536 5.319722 4.307836 2.473530 12 H 1.088514 2.774365 4.582278 4.993557 4.307836 13 H 3.377280 1.092728 2.713117 4.967738 6.004128 14 H 4.234135 2.713117 1.092728 3.621661 5.506576 15 S 3.817441 2.108437 2.108436 4.328822 5.621150 16 O 3.936167 3.021154 3.021153 4.430918 5.352621 17 O 5.091416 2.920093 2.920092 5.483593 7.004970 18 H 4.568997 3.725266 1.087283 2.543911 4.798909 19 H 2.729404 1.087283 3.725265 5.502115 5.900814 11 12 13 14 15 11 H 0.000000 12 H 2.491132 0.000000 13 H 5.506576 3.621661 0.000000 14 H 6.004128 4.967738 2.315383 0.000000 15 S 5.621151 4.328823 2.528736 2.528736 0.000000 16 O 5.352622 4.430920 3.755788 3.755788 1.442599 17 O 7.004971 5.483594 2.880631 2.880631 1.439635 18 H 5.900815 5.502115 3.766949 1.775846 2.756505 19 H 4.798909 2.543911 1.775846 3.766949 2.756506 16 17 18 19 16 O 0.000000 17 O 2.511864 0.000000 18 H 3.407666 3.413703 0.000000 19 H 3.407667 3.413704 4.766501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1458948 0.7165928 0.6668427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2453293487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.285048521304E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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 0.002666141 0.001091104 0.007977319 2 6 0.002666140 -0.001091101 0.007977318 3 6 -0.002884636 -0.000473017 -0.004838778 4 6 0.002025653 -0.003628702 -0.001069501 5 6 0.002025653 0.003628705 -0.001069502 6 6 -0.002884635 0.000473012 -0.004838777 7 6 -0.029159512 0.021878939 0.028907460 8 6 -0.029159470 -0.021878888 0.028907461 9 1 -0.000066991 -0.000059787 -0.000099405 10 1 -0.000175236 0.000134476 0.000051079 11 1 -0.000175236 -0.000134476 0.000051079 12 1 -0.000066991 0.000059786 -0.000099405 13 1 0.001892960 -0.001608219 -0.000442646 14 1 0.001892957 0.001608223 -0.000442643 15 16 0.046738349 -0.000000022 -0.053242717 16 8 -0.000600507 -0.000000023 -0.016184064 17 8 0.009744212 -0.000000017 0.002672374 18 1 -0.002239421 -0.001783731 0.002891672 19 1 -0.002239430 0.001783738 0.002891675 ------------------------------------------------------------------- Cartesian Forces: Max 0.053242717 RMS 0.013247608 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 = 0.002670639 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.19839 # 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 0.724989 0.709008 -0.636826 3 6 0 1.830058 1.408228 -0.098888 4 6 0 2.904564 0.706119 0.424006 5 6 0 2.904564 -0.706118 0.424006 6 6 0 1.830059 -1.408227 -0.098887 7 6 0 -0.574059 -1.322196 -0.888425 8 6 0 -0.574060 1.322195 -0.888426 9 1 0 1.820208 2.496532 -0.085649 10 1 0 3.754870 1.237464 0.849379 11 1 0 3.754871 -1.237462 0.849380 12 1 0 1.820210 -2.496532 -0.085648 13 1 0 -1.021413 -1.165897 -1.874626 14 1 0 -1.021413 1.165895 -1.874627 15 16 0 -1.689755 0.000000 0.265429 16 8 0 -1.385011 0.000001 1.677070 17 8 0 -3.057321 0.000000 -0.187851 18 1 0 -0.670837 2.373949 -0.627036 19 1 0 -0.670836 -2.373951 -0.627034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418017 0.000000 3 C 2.448110 1.414024 0.000000 4 C 2.806866 2.424030 1.385978 0.000000 5 C 2.424030 2.806866 2.428670 1.412238 0.000000 6 C 1.414024 2.448110 2.816455 2.428670 1.385978 7 C 1.458365 2.424174 3.722682 4.235252 3.768667 8 C 2.424174 1.458365 2.531908 3.768667 4.235252 9 H 3.432024 2.167613 1.088430 2.154334 3.419436 10 H 3.895861 3.415882 2.152503 1.089169 2.163671 11 H 3.415882 3.895861 3.406433 2.163671 1.089169 12 H 2.167613 3.432024 3.904794 3.419436 2.154334 13 H 2.188794 2.845582 4.232051 4.919497 4.572571 14 H 2.845582 2.188794 3.367917 4.572571 4.919497 15 S 2.673527 2.673526 3.808532 4.650970 4.650970 16 O 3.210749 3.210748 3.933675 4.524293 4.524294 17 O 3.874292 3.874291 5.086993 6.034653 6.034654 18 H 3.384236 2.172661 2.732405 4.082871 4.834770 19 H 2.172661 3.384236 4.564897 4.834770 4.082871 6 7 8 9 10 6 C 0.000000 7 C 2.531908 0.000000 8 C 3.722682 2.644391 0.000000 9 H 3.904794 4.578171 2.784967 0.000000 10 H 3.406433 5.320850 4.665488 2.490471 0.000000 11 H 2.152503 4.665488 5.320850 4.308121 2.474926 12 H 1.088430 2.784966 4.578171 4.993064 4.308121 13 H 3.367917 1.094142 2.713544 4.968766 6.000769 14 H 4.232051 2.713544 1.094142 3.611904 5.498928 15 S 3.808533 2.079510 2.079509 4.321547 5.613934 16 O 3.933676 2.997935 2.997935 4.428688 5.351146 17 O 5.086993 2.899240 2.899239 5.480274 7.000936 18 H 4.564897 3.706640 1.088062 2.552143 4.801904 19 H 2.732405 1.088062 3.706640 5.497272 5.899913 11 12 13 14 15 11 H 0.000000 12 H 2.490471 0.000000 13 H 5.498928 3.611904 0.000000 14 H 6.000769 4.968766 2.331793 0.000000 15 S 5.613935 4.321548 2.527021 2.527021 0.000000 16 O 5.351147 4.428690 3.755805 3.755805 1.444161 17 O 7.000936 5.480275 2.889541 2.889541 1.440728 18 H 5.899914 5.497272 3.769602 1.771661 2.733189 19 H 4.801904 2.552143 1.771661 3.769602 2.733190 16 17 18 19 16 O 0.000000 17 O 2.504906 0.000000 18 H 3.384462 3.394676 0.000000 19 H 3.384463 3.394677 4.747900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629219 0.7185429 0.6681853 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5727657934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.345241907759E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-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=3.57D-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 0.001475490 0.000502594 0.008403360 2 6 0.001475490 -0.000502589 0.008403358 3 6 -0.002612661 -0.000213707 -0.004712978 4 6 0.001919485 -0.003243965 -0.001373414 5 6 0.001919485 0.003243968 -0.001373415 6 6 -0.002612661 0.000213703 -0.004712976 7 6 -0.028300202 0.021715183 0.029268428 8 6 -0.028300155 -0.021715125 0.029268425 9 1 -0.000042749 -0.000035007 -0.000114549 10 1 -0.000166683 0.000134459 0.000031772 11 1 -0.000166682 -0.000134458 0.000031772 12 1 -0.000042749 0.000035007 -0.000114549 13 1 0.001634777 -0.001566419 -0.000084452 14 1 0.001634774 0.001566422 -0.000084450 15 16 0.046511388 -0.000000029 -0.053776861 16 8 -0.000045549 -0.000000024 -0.017274589 17 8 0.010317919 -0.000000018 0.002208785 18 1 -0.002299355 -0.001790145 0.003003165 19 1 -0.002299363 0.001790152 0.003003168 ------------------------------------------------------------------- Cartesian Forces: Max 0.053776861 RMS 0.013248668 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 = 0.002284482 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.44266 # 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 0.725411 0.708871 -0.633025 3 6 0 1.828956 1.408187 -0.100931 4 6 0 2.905382 0.704771 0.423330 5 6 0 2.905382 -0.704770 0.423330 6 6 0 1.828957 -1.408187 -0.100930 7 6 0 -0.586296 -1.312745 -0.875464 8 6 0 -0.586297 1.312743 -0.875465 9 1 0 1.820048 2.496411 -0.086303 10 1 0 3.754027 1.238157 0.849475 11 1 0 3.754028 -1.238155 0.849476 12 1 0 1.820049 -2.496411 -0.086301 13 1 0 -1.013720 -1.173953 -1.874665 14 1 0 -1.013721 1.173951 -1.874666 15 16 0 -1.682117 0.000000 0.256532 16 8 0 -1.384925 0.000001 1.671201 17 8 0 -3.053834 0.000000 -0.187213 18 1 0 -0.682962 2.364616 -0.611015 19 1 0 -0.682961 -2.364618 -0.611013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417742 0.000000 3 C 2.445991 1.410666 0.000000 4 C 2.804736 2.422432 1.388645 0.000000 5 C 2.422432 2.804736 2.428607 1.409542 0.000000 6 C 1.410666 2.445991 2.816374 2.428607 1.388645 7 C 1.464246 2.422041 3.719787 4.236632 3.774695 8 C 2.422041 1.464246 2.538200 3.774695 4.236633 9 H 3.430885 2.166203 1.088359 2.155841 3.418368 10 H 3.893744 3.413278 2.153621 1.089174 2.162583 11 H 3.413278 3.893744 3.407683 2.162583 1.089174 12 H 2.166203 3.430885 3.904636 3.418368 2.155841 13 H 2.186905 2.848030 4.230176 4.916274 4.567306 14 H 2.848030 2.186905 3.358841 4.567306 4.916274 15 S 2.662706 2.662705 3.799790 4.644316 4.644316 16 O 3.203978 3.203977 3.930963 4.523341 4.523342 17 O 3.870910 3.870909 5.082527 6.031727 6.031727 18 H 3.380877 2.173820 2.735814 4.086706 4.833966 19 H 2.173820 3.380877 4.561137 4.833965 4.086706 6 7 8 9 10 6 C 0.000000 7 C 2.538200 0.000000 8 C 3.719787 2.625488 0.000000 9 H 3.904636 4.574160 2.795414 0.000000 10 H 3.407683 5.321741 4.671124 2.489812 0.000000 11 H 2.153621 4.671124 5.321741 4.308474 2.476313 12 H 1.088359 2.795414 4.574160 4.992822 4.308474 13 H 3.358841 1.095608 2.713808 4.969915 5.997553 14 H 4.230176 2.713808 1.095608 3.602414 5.491493 15 S 3.799790 2.050741 2.050740 4.314483 5.606807 16 O 3.930964 2.974326 2.974325 4.426368 5.349495 17 O 5.082527 2.878495 2.878494 5.476950 6.996766 18 H 4.561137 3.688125 1.088905 2.560811 4.805083 19 H 2.735814 1.088905 3.688125 5.492720 5.899142 11 12 13 14 15 11 H 0.000000 12 H 2.489812 0.000000 13 H 5.491493 3.602414 0.000000 14 H 5.997552 4.969915 2.347904 0.000000 15 S 5.606807 4.314483 2.523276 2.523276 0.000000 16 O 5.349495 4.426369 3.753549 3.753549 1.445549 17 O 6.996767 5.476951 2.896157 2.896156 1.441707 18 H 5.899142 5.492720 3.771961 1.767456 2.709679 19 H 4.805083 2.560811 1.767456 3.771961 2.709679 16 17 18 19 16 O 0.000000 17 O 2.497792 0.000000 18 H 3.360456 3.375211 0.000000 19 H 3.360458 3.375213 4.729234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803028 0.7205734 0.6695295 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9132287133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.404682517537E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-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=3.52D-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 0.000329315 0.000068619 0.008744397 2 6 0.000329316 -0.000068615 0.008744394 3 6 -0.002330518 0.000038844 -0.004493256 4 6 0.001764097 -0.002810130 -0.001689814 5 6 0.001764097 0.002810132 -0.001689815 6 6 -0.002330519 -0.000038847 -0.004493256 7 6 -0.026876763 0.020926114 0.029047671 8 6 -0.026876711 -0.020926049 0.029047661 9 1 -0.000019756 -0.000010802 -0.000133923 10 1 -0.000152799 0.000129481 0.000004218 11 1 -0.000152799 -0.000129481 0.000004218 12 1 -0.000019756 0.000010802 -0.000133922 13 1 0.001344441 -0.001509080 0.000246365 14 1 0.001344438 0.001509084 0.000246366 15 16 0.045255602 -0.000000035 -0.053170415 16 8 0.000580765 -0.000000026 -0.018035534 17 8 0.010653757 -0.000000019 0.001613861 18 1 -0.002303099 -0.001750293 0.003070390 19 1 -0.002303108 0.001750300 0.003070393 ------------------------------------------------------------------- Cartesian Forces: Max 0.053170415 RMS 0.012978435 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= -0.0000954412 Current lowest Hessian eigenvalue = 0.0004005880 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 = 0.001994479 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.68693 # 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 0.725340 -0.708900 -0.628965 2 6 0 0.725340 0.708899 -0.628965 3 6 0 1.827947 1.408256 -0.102922 4 6 0 2.906146 0.703584 0.422486 5 6 0 2.906147 -0.703583 0.422487 6 6 0 1.827947 -1.408256 -0.102921 7 6 0 -0.598167 -1.303482 -0.862315 8 6 0 -0.598168 1.303480 -0.862316 9 1 0 1.819999 2.496412 -0.087093 10 1 0 3.753245 1.238834 0.849403 11 1 0 3.753246 -1.238832 0.849404 12 1 0 1.820000 -2.496412 -0.087092 13 1 0 -1.007361 -1.181957 -1.872968 14 1 0 -1.007361 1.181955 -1.872969 15 16 0 -1.674530 0.000000 0.247545 16 8 0 -1.384611 0.000001 1.664943 17 8 0 -3.050163 0.000000 -0.186780 18 1 0 -0.695346 2.355318 -0.594233 19 1 0 -0.695345 -2.355319 -0.594231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417799 0.000000 3 C 2.444343 1.407680 0.000000 4 C 2.802958 2.421052 1.391090 0.000000 5 C 2.421052 2.802958 2.428670 1.407167 0.000000 6 C 1.407680 2.444343 2.816513 2.428670 1.391090 7 C 1.469576 2.419876 3.717019 4.237834 3.780319 8 C 2.419876 1.469576 2.544344 3.780319 4.237834 9 H 3.430150 2.164973 1.088300 2.157225 3.417508 10 H 3.891972 3.410955 2.154623 1.089186 2.161670 11 H 3.410955 3.891972 3.408926 2.161670 1.089186 12 H 2.164973 3.430150 3.904709 3.417508 2.157225 13 H 2.184853 2.850462 4.228621 4.913239 4.562181 14 H 2.850462 2.184853 3.350112 4.562181 4.913239 15 S 2.651450 2.651450 3.791221 4.637697 4.637697 16 O 3.196318 3.196317 3.927984 4.522093 4.522094 17 O 3.866845 3.866845 5.078008 6.028586 6.028587 18 H 3.377719 2.174914 2.739583 4.090561 4.833357 19 H 2.174914 3.377719 4.557728 4.833357 4.090561 6 7 8 9 10 6 C 0.000000 7 C 2.544344 0.000000 8 C 3.717019 2.606962 0.000000 9 H 3.904709 4.570305 2.805635 0.000000 10 H 3.408926 5.322418 4.676426 2.489171 0.000000 11 H 2.154623 4.676425 5.322418 4.308889 2.477666 12 H 1.088300 2.805635 4.570305 4.992825 4.308889 13 H 3.350112 1.097100 2.714085 4.971289 5.994573 14 H 4.228621 2.714085 1.097100 3.593204 5.484334 15 S 3.791221 2.022229 2.022228 4.307643 5.599794 16 O 3.927985 2.950354 2.950354 4.423938 5.347652 17 O 5.078009 2.857918 2.857917 5.473617 6.992478 18 H 4.557728 3.669895 1.089805 2.569836 4.808387 19 H 2.739583 1.089805 3.669895 5.488483 5.898472 11 12 13 14 15 11 H 0.000000 12 H 2.489171 0.000000 13 H 5.484334 3.593204 0.000000 14 H 5.994573 4.971289 2.363912 0.000000 15 S 5.599794 4.307644 2.517681 2.517680 0.000000 16 O 5.347653 4.423939 3.749154 3.749154 1.446744 17 O 6.992478 5.473618 2.900568 2.900568 1.442568 18 H 5.898472 5.488483 3.774233 1.763321 2.686059 19 H 4.808387 2.569836 1.763321 3.774233 2.686060 16 17 18 19 16 O 0.000000 17 O 2.490569 0.000000 18 H 3.335638 3.355399 0.000000 19 H 3.335639 3.355400 4.710637 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980072 0.7226868 0.6708719 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2659890440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.462279232567E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-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=7.00D-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 -0.000713487 -0.000224719 0.009008287 2 6 -0.000713484 0.000224725 0.009008284 3 6 -0.002061983 0.000268219 -0.004203168 4 6 0.001574087 -0.002363545 -0.002010057 5 6 0.001574087 0.002363546 -0.002010058 6 6 -0.002061985 -0.000268221 -0.004203167 7 6 -0.024996158 0.019556308 0.028292364 8 6 -0.024996103 -0.019556238 0.028292347 9 1 0.000000540 0.000011419 -0.000156952 10 1 -0.000134532 0.000120183 -0.000031258 11 1 -0.000134532 -0.000120182 -0.000031258 12 1 0.000000540 -0.000011419 -0.000156952 13 1 0.001047984 -0.001450146 0.000531076 14 1 0.001047981 0.001450150 0.000531077 15 16 0.043067482 -0.000000040 -0.051507446 16 8 0.001258134 -0.000000027 -0.018446569 17 8 0.010744852 -0.000000020 0.000901815 18 1 -0.002251707 -0.001667230 0.003095817 19 1 -0.002251715 0.001667238 0.003095820 ------------------------------------------------------------------- Cartesian Forces: Max 0.051507446 RMS 0.012463934 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 = 0.001786368 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.93121 # 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 0.724793 -0.709044 -0.624589 2 6 0 0.724793 0.709044 -0.624589 3 6 0 1.827009 1.408432 -0.104861 4 6 0 2.906853 0.702549 0.421446 5 6 0 2.906853 -0.702548 0.421446 6 6 0 1.827010 -1.408432 -0.104861 7 6 0 -0.609652 -1.294527 -0.848975 8 6 0 -0.609653 1.294526 -0.848975 9 1 0 1.820053 2.496532 -0.088064 10 1 0 3.752538 1.239482 0.849102 11 1 0 3.752539 -1.239480 0.849102 12 1 0 1.820055 -2.496532 -0.088063 13 1 0 -1.002312 -1.190067 -1.869666 14 1 0 -1.002313 1.190065 -1.869667 15 16 0 -1.667025 0.000000 0.238484 16 8 0 -1.384031 0.000001 1.658279 17 8 0 -3.046314 0.000000 -0.186599 18 1 0 -0.707918 2.346132 -0.576559 19 1 0 -0.707917 -2.346133 -0.576557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418088 0.000000 3 C 2.443093 1.405042 0.000000 4 C 2.801458 2.419838 1.393317 0.000000 5 C 2.419838 2.801458 2.428847 1.405097 0.000000 6 C 1.405042 2.443093 2.816864 2.428847 1.393317 7 C 1.474410 2.417724 3.714433 4.238878 3.785528 8 C 2.417724 1.474410 2.550295 3.785528 4.238878 9 H 3.429748 2.163924 1.088252 2.158496 3.416847 10 H 3.890470 3.408867 2.155516 1.089206 2.160915 11 H 3.408867 3.890470 3.410154 2.160915 1.089206 12 H 2.163924 3.429748 3.905006 3.416847 2.158496 13 H 2.182772 2.853022 4.227505 4.910475 4.557241 14 H 2.853021 2.182772 3.341749 4.557241 4.910475 15 S 2.639779 2.639779 3.782836 4.631135 4.631135 16 O 3.187691 3.187690 3.924682 4.520511 4.520511 17 O 3.862102 3.862101 5.073425 6.025238 6.025238 18 H 3.374770 2.176012 2.743654 4.094380 4.832912 19 H 2.176012 3.374770 4.554680 4.832912 4.094380 6 7 8 9 10 6 C 0.000000 7 C 2.550295 0.000000 8 C 3.714433 2.589053 0.000000 9 H 3.905006 4.566682 2.815542 0.000000 10 H 3.410154 5.322910 4.681368 2.488564 0.000000 11 H 2.155516 4.681368 5.322910 4.309358 2.478962 12 H 1.088252 2.815542 4.566682 4.993063 4.309358 13 H 3.341749 1.098593 2.714626 4.973014 5.991912 14 H 4.227505 2.714626 1.098593 3.584232 5.477477 15 S 3.782836 1.994093 1.994092 4.301049 5.592928 16 O 3.924682 2.926053 2.926052 4.421373 5.345599 17 O 5.073426 2.837580 2.837580 5.470275 6.988089 18 H 4.554680 3.652159 1.090753 2.579126 4.811742 19 H 2.743654 1.090753 3.652159 5.484584 5.897864 11 12 13 14 15 11 H 0.000000 12 H 2.488564 0.000000 13 H 5.477477 3.584232 0.000000 14 H 5.991912 4.973014 2.380132 0.000000 15 S 5.592928 4.301050 2.510459 2.510458 0.000000 16 O 5.345599 4.421374 3.742776 3.742776 1.447723 17 O 6.988089 5.470276 2.902915 2.902915 1.443306 18 H 5.897864 5.484584 3.776705 1.759343 2.662427 19 H 4.811742 2.579126 1.759343 3.776705 2.662428 16 17 18 19 16 O 0.000000 17 O 2.483296 0.000000 18 H 3.309979 3.335341 0.000000 19 H 3.309980 3.335342 4.692265 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2159926 0.7248864 0.6722073 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6300820369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.517057377581E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-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 -0.001617485 -0.000402970 0.009194944 2 6 -0.001617480 0.000402978 0.009194939 3 6 -0.001820933 0.000463652 -0.003859659 4 6 0.001362927 -0.001930302 -0.002326121 5 6 0.001362926 0.001930303 -0.002326122 6 6 -0.001820937 -0.000463653 -0.003859657 7 6 -0.022738324 0.017652003 0.027040276 8 6 -0.022738266 -0.017651929 0.027040253 9 1 0.000017394 0.000030558 -0.000182678 10 1 -0.000112409 0.000107358 -0.000074256 11 1 -0.000112409 -0.000107358 -0.000074256 12 1 0.000017394 -0.000030558 -0.000182678 13 1 0.000766420 -0.001400107 0.000758839 14 1 0.000766418 0.001400110 0.000758838 15 16 0.040026364 -0.000000044 -0.048863861 16 8 0.001965954 -0.000000027 -0.018488471 17 8 0.010586159 -0.000000021 0.000087362 18 1 -0.002146852 -0.001544357 0.003081151 19 1 -0.002146860 0.001544365 0.003081155 ------------------------------------------------------------------- Cartesian Forces: Max 0.048863861 RMS 0.011727903 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 = 0.001652258 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.17547 # 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 0.723777 0.709269 -0.619823 3 6 0 1.826122 1.408711 -0.106752 4 6 0 2.907499 0.701656 0.420170 5 6 0 2.907499 -0.701655 0.420171 6 6 0 1.826122 -1.408711 -0.106751 7 6 0 -0.620721 -1.286030 -0.835438 8 6 0 -0.620722 1.286029 -0.835438 9 1 0 1.820204 2.496766 -0.089269 10 1 0 3.751927 1.240089 0.848492 11 1 0 3.751927 -1.240087 0.848493 12 1 0 1.820205 -2.496766 -0.089267 13 1 0 -0.998518 -1.198511 -1.864878 14 1 0 -0.998519 1.198508 -1.864879 15 16 0 -1.659642 0.000000 0.229368 16 8 0 -1.383133 0.000001 1.651193 17 8 0 -3.042298 0.000000 -0.186738 18 1 0 -0.720596 2.337152 -0.557822 19 1 0 -0.720595 -2.337153 -0.557820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418539 0.000000 3 C 2.442181 1.402720 0.000000 4 C 2.800167 2.418736 1.395332 0.000000 5 C 2.418736 2.800167 2.429129 1.403311 0.000000 6 C 1.402720 2.442181 2.817422 2.429129 1.395332 7 C 1.478789 2.415654 3.712095 4.239786 3.790301 8 C 2.415654 1.478789 2.555988 3.790301 4.239786 9 H 3.429621 2.163049 1.088211 2.159666 3.416377 10 H 3.889169 3.406965 2.156305 1.089233 2.160298 11 H 3.406965 3.889169 3.411357 2.160298 1.089233 12 H 2.163049 3.429621 3.905520 3.416377 2.159666 13 H 2.180785 2.855887 4.226961 4.908060 4.552503 14 H 2.855887 2.180785 3.333735 4.552503 4.908060 15 S 2.627714 2.627713 3.774652 4.624663 4.624663 16 O 3.177994 3.177994 3.920988 4.518546 4.518546 17 O 3.856676 3.856675 5.068764 6.021689 6.021689 18 H 3.372053 2.177168 2.747951 4.098096 4.832586 19 H 2.177168 3.372053 4.552002 4.832586 4.098095 6 7 8 9 10 6 C 0.000000 7 C 2.555988 0.000000 8 C 3.712095 2.572059 0.000000 9 H 3.905520 4.563379 2.825026 0.000000 10 H 3.411357 5.323246 4.685914 2.488008 0.000000 11 H 2.156305 4.685914 5.323246 4.309875 2.480177 12 H 1.088211 2.825026 4.563379 4.993532 4.309875 13 H 3.333735 1.100063 2.715771 4.975244 5.989647 14 H 4.226961 2.715771 1.100063 3.575397 5.470909 15 S 3.774652 1.966480 1.966479 4.294729 5.586252 16 O 3.920989 2.901461 2.901460 4.418643 5.343312 17 O 5.068765 2.817573 2.817572 5.466924 6.983624 18 H 4.552002 3.635174 1.091745 2.588567 4.815052 19 H 2.747951 1.091745 3.635174 5.481056 5.897273 11 12 13 14 15 11 H 0.000000 12 H 2.488008 0.000000 13 H 5.470909 3.575397 0.000000 14 H 5.989647 4.975244 2.397019 0.000000 15 S 5.586253 4.294730 2.501875 2.501875 0.000000 16 O 5.343313 4.418644 3.734583 3.734583 1.448462 17 O 6.983625 5.466925 2.903380 2.903379 1.443911 18 H 5.897273 5.481056 3.779755 1.755605 2.638893 19 H 4.815052 2.588567 1.755605 3.779755 2.638894 16 17 18 19 16 O 0.000000 17 O 2.476049 0.000000 18 H 3.283439 3.315159 0.000000 19 H 3.283440 3.315160 4.674305 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2341986 0.7271771 0.6735286 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0041990885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.568144679287E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-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 -0.002361864 -0.000494049 0.009297515 2 6 -0.002361857 0.000494058 0.009297509 3 6 -0.001613743 0.000618350 -0.003474465 4 6 0.001143854 -0.001528507 -0.002629957 5 6 0.001143853 0.001528507 -0.002629958 6 6 -0.001613748 -0.000618351 -0.003474464 7 6 -0.020168710 0.015266796 0.025326550 8 6 -0.020168651 -0.015266720 0.025326520 9 1 0.000030574 0.000046030 -0.000209742 10 1 -0.000086706 0.000091800 -0.000124407 11 1 -0.000086706 -0.000091800 -0.000124407 12 1 0.000030574 -0.000046030 -0.000209742 13 1 0.000516293 -0.001366053 0.000924444 14 1 0.000516293 0.001366057 0.000924442 15 16 0.036206510 -0.000000047 -0.045318340 16 8 0.002681681 -0.000000028 -0.018142426 17 8 0.010173600 -0.000000022 -0.000813242 18 1 -0.001990619 -0.001385635 0.003027082 19 1 -0.001990627 0.001385643 0.003027086 ------------------------------------------------------------------- Cartesian Forces: Max 0.045318340 RMS 0.010792888 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 = 0.001592471 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.41973 # 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 0.722290 -0.709552 -0.614571 2 6 0 0.722289 0.709551 -0.614571 3 6 0 1.825257 1.409092 -0.108596 4 6 0 2.908084 0.700893 0.418606 5 6 0 2.908084 -0.700892 0.418607 6 6 0 1.825258 -1.409092 -0.108595 7 6 0 -0.631323 -1.278185 -0.821697 8 6 0 -0.631324 1.278183 -0.821698 9 1 0 1.820445 2.497113 -0.090770 10 1 0 3.751441 1.240643 0.847464 11 1 0 3.751442 -1.240641 0.847464 12 1 0 1.820446 -2.497113 -0.090768 13 1 0 -0.995885 -1.207604 -1.858701 14 1 0 -0.995885 1.207602 -1.858702 15 16 0 -1.652439 0.000000 0.220219 16 8 0 -1.381848 0.000001 1.643661 17 8 0 -3.038127 0.000000 -0.187287 18 1 0 -0.733266 2.328497 -0.537791 19 1 0 -0.733266 -2.328498 -0.537789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419102 0.000000 3 C 2.441557 1.400681 0.000000 4 C 2.799019 2.417691 1.397141 0.000000 5 C 2.417691 2.799019 2.429504 1.401785 0.000000 6 C 1.400681 2.441557 2.818184 2.429504 1.397141 7 C 1.482738 2.413765 3.710089 4.240578 3.794605 8 C 2.413765 1.482738 2.561336 3.794605 4.240578 9 H 3.429725 2.162335 1.088178 2.160748 3.416089 10 H 3.888002 3.405197 2.156991 1.089266 2.159798 11 H 3.405197 3.888002 3.412525 2.159798 1.089266 12 H 2.162335 3.429725 3.906249 3.416089 2.160748 13 H 2.179000 2.859277 4.227152 4.906064 4.547952 14 H 2.859277 2.179000 3.326006 4.547952 4.906064 15 S 2.615276 2.615276 3.766700 4.618330 4.618331 16 O 3.167091 3.167091 3.916818 4.516141 4.516141 17 O 3.850554 3.850553 5.064014 6.017955 6.017955 18 H 3.369611 2.178422 2.752373 4.101612 4.832321 19 H 2.178422 3.369611 4.549706 4.832321 4.101612 6 7 8 9 10 6 C 0.000000 7 C 2.561336 0.000000 8 C 3.710089 2.556368 0.000000 9 H 3.906249 4.560515 2.833940 0.000000 10 H 3.412525 5.323459 4.690004 2.487518 0.000000 11 H 2.156991 4.690004 5.323459 4.310434 2.481284 12 H 1.088178 2.833940 4.560515 4.994226 4.310434 13 H 3.326006 1.101483 2.717981 4.978175 5.987850 14 H 4.227152 2.717981 1.101483 3.566530 5.464571 15 S 3.766700 1.939593 1.939592 4.288730 5.579834 16 O 3.916819 2.876636 2.876635 4.415711 5.340766 17 O 5.064014 2.798023 2.798022 5.463571 6.979122 18 H 4.549706 3.619274 1.092773 2.598019 4.818191 19 H 2.752373 1.092773 3.619274 5.477936 5.896634 11 12 13 14 15 11 H 0.000000 12 H 2.487518 0.000000 13 H 5.464571 3.566530 0.000000 14 H 5.987850 4.978175 2.415207 0.000000 15 S 5.579834 4.288731 2.492244 2.492244 0.000000 16 O 5.340767 4.415712 3.724757 3.724757 1.448932 17 O 6.979122 5.463572 2.902186 2.902186 1.444366 18 H 5.896634 5.477936 3.783885 1.752193 2.615598 19 H 4.818191 2.598019 1.752193 3.783885 2.615599 16 17 18 19 16 O 0.000000 17 O 2.468933 0.000000 18 H 3.255961 3.295016 0.000000 19 H 3.255962 3.295017 4.656995 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525343 0.7295645 0.6748248 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3863958613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.614779297450E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-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 -0.002934036 -0.000523629 0.009302998 2 6 -0.002934026 0.000523639 0.009302990 3 6 -0.001441013 0.000728270 -0.003055515 4 6 0.000930790 -0.001170120 -0.002913022 5 6 0.000930788 0.001170119 -0.002913024 6 6 -0.001441021 -0.000728269 -0.003055514 7 6 -0.017351043 0.012471906 0.023192406 8 6 -0.017350984 -0.012471829 0.023192370 9 1 0.000040181 0.000057421 -0.000236342 10 1 -0.000057420 0.000074333 -0.000181190 11 1 -0.000057420 -0.000074333 -0.000181190 12 1 0.000040180 -0.000057421 -0.000236342 13 1 0.000310235 -0.001351580 0.001026796 14 1 0.000310235 0.001351584 0.001026794 15 16 0.031692733 -0.000000048 -0.040966752 16 8 0.003378358 -0.000000028 -0.017391293 17 8 0.009504729 -0.000000023 -0.001780412 18 1 -0.001785629 -0.001196095 0.002933120 19 1 -0.001785636 0.001196102 0.002933123 ------------------------------------------------------------------- Cartesian Forces: Max 0.040966752 RMS 0.009686179 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 = 0.001615975 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66397 # 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 0.720311 -0.709873 -0.608710 2 6 0 0.720311 0.709873 -0.608711 3 6 0 1.824388 1.409575 -0.110389 4 6 0 2.908612 0.700248 0.416681 5 6 0 2.908612 -0.700247 0.416681 6 6 0 1.824389 -1.409575 -0.110388 7 6 0 -0.641375 -1.271253 -0.807751 8 6 0 -0.641375 1.271252 -0.807752 9 1 0 1.820775 2.497573 -0.092646 10 1 0 3.751132 1.241128 0.845858 11 1 0 3.751132 -1.241126 0.845858 12 1 0 1.820777 -2.497573 -0.092644 13 1 0 -0.994275 -1.217780 -1.851213 14 1 0 -0.994275 1.217778 -1.851214 15 16 0 -1.645500 0.000000 0.211071 16 8 0 -1.380086 0.000001 1.635665 17 8 0 -3.033826 0.000000 -0.188375 18 1 0 -0.745762 2.320329 -0.516179 19 1 0 -0.745761 -2.320330 -0.516177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419746 0.000000 3 C 2.441183 1.398891 0.000000 4 C 2.797951 2.416647 1.398745 0.000000 5 C 2.416647 2.797951 2.429958 1.400496 0.000000 6 C 1.398891 2.441183 2.819150 2.429958 1.398745 7 C 1.486255 2.412191 3.708523 4.241280 3.798380 8 C 2.412191 1.486255 2.566211 3.798380 4.241280 9 H 3.430023 2.161763 1.088149 2.161754 3.415971 10 H 3.886907 3.403510 2.157573 1.089304 2.159391 11 H 3.403510 3.886907 3.413644 2.159391 1.089304 12 H 2.161763 3.430023 3.907190 3.415971 2.161754 13 H 2.177518 2.863470 4.228277 4.904559 4.543535 14 H 2.863470 2.177518 3.318452 4.543535 4.904559 15 S 2.602504 2.602503 3.759038 4.612219 4.612219 16 O 3.154808 3.154807 3.912066 4.513225 4.513225 17 O 3.843715 3.843715 5.059173 6.014067 6.014068 18 H 3.367500 2.179794 2.756776 4.104795 4.832035 19 H 2.179794 3.367500 4.547804 4.832035 4.104795 6 7 8 9 10 6 C 0.000000 7 C 2.566211 0.000000 8 C 3.708523 2.542505 0.000000 9 H 3.907190 4.558247 2.842081 0.000000 10 H 3.413644 5.323589 4.693554 2.487111 0.000000 11 H 2.157573 4.693554 5.323589 4.311026 2.482254 12 H 1.088149 2.842082 4.558247 4.995147 4.311026 13 H 3.318452 1.102819 2.721880 4.982059 5.986593 14 H 4.228277 2.721880 1.102819 3.557379 5.458354 15 S 3.759038 1.913727 1.913727 4.283128 5.573777 16 O 3.912067 2.851678 2.851677 4.412532 5.337939 17 O 5.059173 2.779125 2.779124 5.460237 6.974646 18 H 4.547804 3.604910 1.093834 2.607281 4.820983 19 H 2.756776 1.093834 3.604910 5.475279 5.895860 11 12 13 14 15 11 H 0.000000 12 H 2.487111 0.000000 13 H 5.458354 3.557379 0.000000 14 H 5.986593 4.982059 2.435558 0.000000 15 S 5.573777 4.283129 2.481954 2.481954 0.000000 16 O 5.337939 4.412533 3.713510 3.713510 1.449108 17 O 6.974646 5.460238 2.899618 2.899618 1.444647 18 H 5.895860 5.475279 3.789761 1.749198 2.592749 19 H 4.820983 2.607281 1.749199 3.789761 2.592749 16 17 18 19 16 O 0.000000 17 O 2.462109 0.000000 18 H 3.227495 3.275151 0.000000 19 H 3.227495 3.275152 4.640659 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2708545 0.7320530 0.6760782 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7735148787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.656346119850E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-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 -0.003325018 -0.000512754 0.009192570 2 6 -0.003325007 0.000512766 0.009192561 3 6 -0.001298369 0.000790960 -0.002608502 4 6 0.000739211 -0.000862453 -0.003165691 5 6 0.000739208 0.000862451 -0.003165694 6 6 -0.001298378 -0.000790958 -0.002608500 7 6 -0.014362062 0.009371987 0.020696999 8 6 -0.014362005 -0.009371914 0.020696960 9 1 0.000046483 0.000064384 -0.000260031 10 1 -0.000024312 0.000055855 -0.000243727 11 1 -0.000024312 -0.000055855 -0.000243728 12 1 0.000046482 -0.000064384 -0.000260031 13 1 0.000157282 -0.001356164 0.001068175 14 1 0.000157282 0.001356168 0.001068172 15 16 0.026602613 -0.000000046 -0.035942691 16 8 0.004020911 -0.000000027 -0.016224104 17 8 0.008581666 -0.000000023 -0.002788155 18 1 -0.001535834 -0.000983003 0.002797707 19 1 -0.001535841 0.000983010 0.002797710 ------------------------------------------------------------------- Cartesian Forces: Max 0.035942691 RMS 0.008446326 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 = 0.001738308 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 3.90818 # 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 0.717812 -0.710227 -0.602092 2 6 0 0.717812 0.710226 -0.602093 3 6 0 1.823485 1.410160 -0.112118 4 6 0 2.909094 0.699711 0.414293 5 6 0 2.909094 -0.699710 0.414293 6 6 0 1.823485 -1.410160 -0.112117 7 6 0 -0.650737 -1.265595 -0.793617 8 6 0 -0.650737 1.265594 -0.793618 9 1 0 1.821198 2.498146 -0.094987 10 1 0 3.751081 1.241525 0.843443 11 1 0 3.751082 -1.241523 0.843444 12 1 0 1.821200 -2.498146 -0.094986 13 1 0 -0.993490 -1.229610 -1.842473 14 1 0 -0.993490 1.229608 -1.842474 15 16 0 -1.638964 0.000000 0.201984 16 8 0 -1.377730 0.000001 1.627210 17 8 0 -3.029446 0.000000 -0.190183 18 1 0 -0.757811 2.312876 -0.492646 19 1 0 -0.757810 -2.312877 -0.492644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420453 0.000000 3 C 2.441030 1.397317 0.000000 4 C 2.796905 2.415547 1.400141 0.000000 5 C 2.415547 2.796905 2.430475 1.399420 0.000000 6 C 1.397317 2.441030 2.820320 2.430475 1.400141 7 C 1.489309 2.411115 3.707543 4.241918 3.801535 8 C 2.411115 1.489309 2.570431 3.801535 4.241918 9 H 3.430492 2.161314 1.088124 2.162696 3.416016 10 H 3.885824 3.401849 2.158046 1.089346 2.159052 11 H 3.401849 3.885824 3.414696 2.159052 1.089346 12 H 2.161314 3.430492 3.908344 3.416016 2.162696 13 H 2.176432 2.868808 4.230587 4.903614 4.539158 14 H 2.868808 2.176432 3.310903 4.539158 4.903614 15 S 2.589470 2.589469 3.751768 4.606463 4.606463 16 O 3.140940 3.140940 3.906608 4.509725 4.509725 17 O 3.836148 3.836148 5.054264 6.010095 6.010095 18 H 3.365797 2.181267 2.760939 4.107436 4.831605 19 H 2.181267 3.365797 4.546305 4.831604 4.107436 6 7 8 9 10 6 C 0.000000 7 C 2.570431 0.000000 8 C 3.707543 2.531188 0.000000 9 H 3.908344 4.556785 2.849164 0.000000 10 H 3.414696 5.323684 4.696440 2.486804 0.000000 11 H 2.158046 4.696440 5.323684 4.311639 2.483049 12 H 1.088124 2.849164 4.556785 4.996292 4.311639 13 H 3.310903 1.104026 2.728300 4.987218 5.985951 14 H 4.230587 2.728300 1.104026 3.547587 5.452087 15 S 3.751768 1.889323 1.889323 4.278043 5.568253 16 O 3.906608 2.826774 2.826774 4.409063 5.334826 17 O 5.054264 2.761181 2.761180 5.456972 6.970317 18 H 4.546305 3.592701 1.094920 2.616055 4.823176 19 H 2.760939 1.094920 3.592701 5.473149 5.894828 11 12 13 14 15 11 H 0.000000 12 H 2.486804 0.000000 13 H 5.452087 3.547587 0.000000 14 H 5.985951 4.987218 2.459219 0.000000 15 S 5.568253 4.278043 2.471514 2.471514 0.000000 16 O 5.334827 4.409064 3.701119 3.701119 1.448970 17 O 6.970317 5.456973 2.896053 2.896052 1.444727 18 H 5.894828 5.473149 3.798261 1.746726 2.570668 19 H 4.823176 2.616055 1.746726 3.798261 2.570669 16 17 18 19 16 O 0.000000 17 O 2.455826 0.000000 18 H 3.198043 3.255949 0.000000 19 H 3.198044 3.255950 4.625753 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889190 0.7346407 0.6772598 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1601256178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.692446533611E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-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=3.86D-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 -0.003526965 -0.000477059 0.008942457 2 6 -0.003526952 0.000477073 0.008942446 3 6 -0.001176924 0.000804929 -0.002139108 4 6 0.000587636 -0.000609280 -0.003376491 5 6 0.000587632 0.000609278 -0.003376494 6 6 -0.001176935 -0.000804927 -0.002139106 7 6 -0.011309357 0.006128838 0.017934439 8 6 -0.011309306 -0.006128771 0.017934399 9 1 0.000049770 0.000066618 -0.000277469 10 1 0.000012852 0.000037385 -0.000310388 11 1 0.000012852 -0.000037385 -0.000310389 12 1 0.000049769 -0.000066618 -0.000277469 13 1 0.000062424 -0.001374059 0.001054326 14 1 0.000062425 0.001374064 0.001054323 15 16 0.021118569 -0.000000041 -0.030446285 16 8 0.004560613 -0.000000027 -0.014648238 17 8 0.007419110 -0.000000023 -0.003798639 18 1 -0.001248604 -0.000757353 0.002618842 19 1 -0.001248609 0.000757360 0.002618845 ------------------------------------------------------------------- Cartesian Forces: Max 0.030446285 RMS 0.007131718 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 = 0.001978877 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 4.15231 # 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 0.714764 -0.710606 -0.594557 2 6 0 0.714764 0.710606 -0.594558 3 6 0 1.822519 1.410843 -0.113748 4 6 0 2.909559 0.699269 0.411312 5 6 0 2.909560 -0.699268 0.411312 6 6 0 1.822520 -1.410843 -0.113747 7 6 0 -0.659191 -1.261677 -0.779360 8 6 0 -0.659191 1.261676 -0.779361 9 1 0 1.821719 2.498827 -0.097881 10 1 0 3.751425 1.241811 0.839894 11 1 0 3.751425 -1.241809 0.839895 12 1 0 1.821720 -2.498826 -0.097880 13 1 0 -0.993234 -1.243800 -1.832555 14 1 0 -0.993234 1.243798 -1.832556 15 16 0 -1.633042 0.000000 0.193063 16 8 0 -1.374647 0.000001 1.618358 17 8 0 -3.025090 0.000000 -0.192961 18 1 0 -0.768965 2.306453 -0.466880 19 1 0 -0.768965 -2.306454 -0.466878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421212 0.000000 3 C 2.441075 1.395934 0.000000 4 C 2.795827 2.414339 1.401315 0.000000 5 C 2.414339 2.795827 2.431032 1.398537 0.000000 6 C 1.395934 2.441075 2.821686 2.431032 1.401315 7 C 1.491839 2.410768 3.707329 4.242522 3.803944 8 C 2.410768 1.491839 2.573748 3.803944 4.242522 9 H 3.431107 2.160965 1.088099 2.163581 3.416209 10 H 3.884700 3.400168 2.158398 1.089390 2.158751 11 H 3.400168 3.884700 3.415652 2.158751 1.089390 12 H 2.160965 3.431107 3.909702 3.416209 2.163581 13 H 2.175820 2.875690 4.234370 4.903290 4.534673 14 H 2.875690 2.175820 3.303131 4.534672 4.903290 15 S 2.576335 2.576335 3.745066 4.601287 4.601287 16 O 3.125315 3.125315 3.900326 4.505592 4.505593 17 O 3.827891 3.827891 5.049363 6.006179 6.006180 18 H 3.364580 2.182769 2.764527 4.109234 4.830852 19 H 2.182769 3.364580 4.545194 4.830852 4.109234 6 7 8 9 10 6 C 0.000000 7 C 2.573748 0.000000 8 C 3.707329 2.523354 0.000000 9 H 3.909702 4.556393 2.854798 0.000000 10 H 3.415652 5.323812 4.698502 2.486619 0.000000 11 H 2.158398 4.698502 5.323812 4.312255 2.483620 12 H 1.088099 2.854798 4.556393 4.997653 4.312255 13 H 3.303131 1.105045 2.738286 4.994027 5.985986 14 H 4.234370 2.738286 1.105045 3.536687 5.445529 15 S 3.745066 1.867036 1.867035 4.273659 5.563540 16 O 3.900326 2.802278 2.802277 4.405265 5.331483 17 O 5.049364 2.744662 2.744662 5.453873 6.966351 18 H 4.545194 3.583469 1.096017 2.623893 4.824422 19 H 2.764527 1.096017 3.583468 5.471610 5.893365 11 12 13 14 15 11 H 0.000000 12 H 2.486619 0.000000 13 H 5.445529 3.536687 0.000000 14 H 5.985986 4.994027 2.487597 0.000000 15 S 5.563540 4.273659 2.461609 2.461609 0.000000 16 O 5.331483 4.405266 3.687996 3.687996 1.448529 17 O 6.966351 5.453874 2.892014 2.892014 1.444580 18 H 5.893366 5.471610 3.810467 1.744879 2.549878 19 H 4.824422 2.623893 1.744879 3.810467 2.549879 16 17 18 19 16 O 0.000000 17 O 2.450478 0.000000 18 H 3.167774 3.238033 0.000000 19 H 3.167774 3.238034 4.612906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063348 0.7373066 0.6783217 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5368496609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.chk" B after Tr= -0.000207 0.000000 0.000632 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) = -0.723002037133E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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 -0.003533970 -0.000426536 0.008527954 2 6 -0.003533958 0.000426551 0.008527943 3 6 -0.001063224 0.000769934 -0.001656498 4 6 0.000498196 -0.000411243 -0.003532009 5 6 0.000498191 0.000411239 -0.003532012 6 6 -0.001063237 -0.000769930 -0.001656496 7 6 -0.008351051 0.002987913 0.015055171 8 6 -0.008351007 -0.002987854 0.015055132 9 1 0.000050202 0.000063920 -0.000284164 10 1 0.000053874 0.000020158 -0.000378085 11 1 0.000053873 -0.000020159 -0.000378086 12 1 0.000050201 -0.000063920 -0.000284163 13 1 0.000024898 -0.001392593 0.000995354 14 1 0.000024899 0.001392597 0.000995350 15 16 0.015529731 -0.000000034 -0.024779156 16 8 0.004928945 -0.000000026 -0.012714001 17 8 0.006060220 -0.000000023 -0.004754400 18 1 -0.000938389 -0.000535939 0.002396082 19 1 -0.000938394 0.000535944 0.002396085 ------------------------------------------------------------------- Cartesian Forces: Max 0.024779156 RMS 0.005829084 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 = 0.002350162 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 4.39633 # 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 0.711179 -0.711004 -0.586001 2 6 0 0.711179 0.711004 -0.586002 3 6 0 1.821479 1.411608 -0.115211 4 6 0 2.910072 0.698914 0.407592 5 6 0 2.910073 -0.698913 0.407592 6 6 0 1.821480 -1.411608 -0.115210 7 6 0 -0.666441 -1.260017 -0.765139 8 6 0 -0.666441 1.260016 -0.765140 9 1 0 1.822337 2.499594 -0.101355 10 1 0 3.752369 1.241960 0.834799 11 1 0 3.752369 -1.241958 0.834800 12 1 0 1.822338 -2.499594 -0.101353 13 1 0 -0.993088 -1.261038 -1.821596 14 1 0 -0.993089 1.261036 -1.821597 15 16 0 -1.628042 0.000000 0.184491 16 8 0 -1.370741 0.000001 1.609298 17 8 0 -3.020950 0.000000 -0.197008 18 1 0 -0.778567 2.301436 -0.438790 19 1 0 -0.778566 -2.301437 -0.438788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422008 0.000000 3 C 2.441289 1.394725 0.000000 4 C 2.794679 2.412987 1.402245 0.000000 5 C 2.412988 2.794679 2.431596 1.397827 0.000000 6 C 1.394725 2.441289 2.823216 2.431596 1.402245 7 C 1.493767 2.411399 3.708063 4.243130 3.805468 8 C 2.411400 1.493767 2.575875 3.805468 4.243130 9 H 3.431835 2.160697 1.088074 2.164403 3.416525 10 H 3.883501 3.398445 2.158619 1.089435 2.158461 11 H 3.398445 3.883501 3.416471 2.158461 1.089435 12 H 2.160697 3.431835 3.911226 3.416525 2.164403 13 H 2.175720 2.884470 4.239879 4.903606 4.529893 14 H 2.884470 2.175720 3.294877 4.529893 4.903606 15 S 2.563423 2.563423 3.739205 4.597035 4.597035 16 O 3.107934 3.107934 3.893178 4.500882 4.500882 17 O 3.819113 3.819113 5.044645 6.002587 6.002587 18 H 3.363898 2.184145 2.767081 4.109805 4.829547 19 H 2.184145 3.363898 4.544408 4.829547 4.109805 6 7 8 9 10 6 C 0.000000 7 C 2.575875 0.000000 8 C 3.708063 2.520033 0.000000 9 H 3.911226 4.557335 2.858528 0.000000 10 H 3.416471 5.324055 4.699575 2.486574 0.000000 11 H 2.158619 4.699576 5.324055 4.312844 2.483918 12 H 1.088074 2.858528 4.557335 4.999187 4.312844 13 H 3.294877 1.105803 2.752910 5.002820 5.986718 14 H 4.239879 2.752910 1.105803 3.524185 5.438398 15 S 3.739205 1.847732 1.847732 4.270221 5.560052 16 O 3.893178 2.778782 2.778782 4.401141 5.328092 17 O 5.044646 2.730225 2.730225 5.451105 6.963112 18 H 4.544408 3.578132 1.097102 2.630177 4.824303 19 H 2.767081 1.097102 3.578132 5.470691 5.891270 11 12 13 14 15 11 H 0.000000 12 H 2.486574 0.000000 13 H 5.438398 3.524185 0.000000 14 H 5.986718 5.002820 2.522075 0.000000 15 S 5.560052 4.270222 2.453113 2.453113 0.000000 16 O 5.328092 4.401142 3.674761 3.674761 1.447853 17 O 6.963113 5.451106 2.888204 2.888204 1.444207 18 H 5.891270 5.470691 3.827453 1.743733 2.531145 19 H 4.824303 2.630177 1.743733 3.827453 2.531145 16 17 18 19 16 O 0.000000 17 O 2.446616 0.000000 18 H 3.137187 3.222321 0.000000 19 H 3.137187 3.222321 4.602874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225211 0.7399893 0.6791913 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8888113747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.748357627742E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-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=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-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 -0.003349034 -0.000366573 0.007935538 2 6 -0.003349021 0.000366590 0.007935527 3 6 -0.000940381 0.000689086 -0.001178335 4 6 0.000494059 -0.000265763 -0.003618929 5 6 0.000494053 0.000265760 -0.003618931 6 6 -0.000940395 -0.000689082 -0.001178332 7 6 -0.005701287 0.000281015 0.012277746 8 6 -0.005701253 -0.000280969 0.012277712 9 1 0.000047758 0.000056444 -0.000274844 10 1 0.000097315 0.000005632 -0.000441471 11 1 0.000097314 -0.000005633 -0.000441472 12 1 0.000047756 -0.000056443 -0.000274844 13 1 0.000035061 -0.001391575 0.000906605 14 1 0.000035063 0.001391579 0.000906601 15 16 0.010257680 -0.000000025 -0.019358287 16 8 0.005037735 -0.000000023 -0.010551142 17 8 0.004599893 -0.000000023 -0.005572774 18 1 -0.000631157 -0.000341704 0.002134816 19 1 -0.000631160 0.000341708 0.002134818 ------------------------------------------------------------------- Cartesian Forces: Max 0.019358287 RMS 0.004650476 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 = 0.002842526 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24387 NET REACTION COORDINATE UP TO THIS POINT = 4.64020 # 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 0.707170 -0.711404 -0.576484 2 6 0 0.707170 0.711404 -0.576485 3 6 0 1.820391 1.412412 -0.116399 4 6 0 2.910754 0.698635 0.403022 5 6 0 2.910755 -0.698634 0.403022 6 6 0 1.820392 -1.412412 -0.116398 7 6 0 -0.672196 -1.260942 -0.751205 8 6 0 -0.672196 1.260941 -0.751206 9 1 0 1.823032 2.500400 -0.105271 10 1 0 3.754173 1.241959 0.827759 11 1 0 3.754174 -1.241957 0.827760 12 1 0 1.823033 -2.500399 -0.105270 13 1 0 -0.992552 -1.281623 -1.809848 14 1 0 -0.992552 1.281621 -1.809849 15 16 0 -1.624303 0.000000 0.176517 16 8 0 -1.366065 0.000001 1.600380 17 8 0 -3.017300 0.000000 -0.202582 18 1 0 -0.785877 2.298114 -0.408779 19 1 0 -0.785877 -2.298114 -0.408777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422808 0.000000 3 C 2.441626 1.393683 0.000000 4 C 2.793461 2.411510 1.402914 0.000000 5 C 2.411510 2.793461 2.432120 1.397269 0.000000 6 C 1.393683 2.441625 2.824824 2.432120 1.402914 7 C 1.495048 2.413157 3.709824 4.243786 3.806044 8 C 2.413157 1.495048 2.576609 3.806044 4.243786 9 H 3.432619 2.160486 1.088048 2.165146 3.416916 10 H 3.882236 3.396707 2.158704 1.089476 2.158160 11 H 3.396707 3.882236 3.417108 2.158160 1.089476 12 H 2.160486 3.432619 3.912828 3.416916 2.165146 13 H 2.176095 2.895236 4.247145 4.904489 4.524652 14 H 2.895236 2.176095 3.285959 4.524651 4.904489 15 S 2.551249 2.551249 3.734518 4.594142 4.594142 16 O 3.089197 3.089197 3.885324 4.495881 4.495881 17 O 3.810193 3.810193 5.040396 5.999723 5.999723 18 H 3.363705 2.185169 2.768138 4.108825 4.827484 19 H 2.185169 3.363705 4.543800 4.827484 4.108825 6 7 8 9 10 6 C 0.000000 7 C 2.576609 0.000000 8 C 3.709824 2.521884 0.000000 9 H 3.912828 4.559725 2.860010 0.000000 10 H 3.417108 5.324508 4.699600 2.486670 0.000000 11 H 2.158704 4.699600 5.324508 4.313362 2.483916 12 H 1.088048 2.860010 4.559725 5.000799 4.313362 13 H 3.285959 1.106245 2.772721 5.013660 5.988057 14 H 4.247145 2.772721 1.106246 3.509775 5.430465 15 S 3.734518 1.832253 1.832253 4.267965 5.558289 16 O 3.885324 2.757061 2.757061 4.396770 5.325058 17 O 5.040396 2.718543 2.718542 5.448879 6.961100 18 H 4.543801 3.577298 1.098138 2.634283 4.822505 19 H 2.768138 1.098138 3.577298 5.470307 5.888395 11 12 13 14 15 11 H 0.000000 12 H 2.486670 0.000000 13 H 5.430465 3.509775 0.000000 14 H 5.988057 5.013660 2.563243 0.000000 15 S 5.558290 4.267965 2.446898 2.446898 0.000000 16 O 5.325059 4.396771 3.662202 3.662202 1.447091 17 O 6.961100 5.448880 2.885388 2.885388 1.443661 18 H 5.888395 5.470307 3.849704 1.743264 2.515324 19 H 4.822505 2.634283 1.743264 3.849704 2.515324 16 17 18 19 16 O 0.000000 17 O 2.444841 0.000000 18 H 3.107195 3.209843 0.000000 19 H 3.107196 3.209843 4.596228 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368344 0.7425688 0.6797801 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1973787673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.769274877799E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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 -0.002998507 -0.000300824 0.007184417 2 6 -0.002998496 0.000300840 0.007184407 3 6 -0.000792526 0.000572628 -0.000733320 4 6 0.000589260 -0.000166422 -0.003630601 5 6 0.000589254 0.000166418 -0.003630604 6 6 -0.000792540 -0.000572623 -0.000733317 7 6 -0.003580451 -0.001658434 0.009849169 8 6 -0.003580427 0.001658469 0.009849141 9 1 0.000042508 0.000045324 -0.000245611 10 1 0.000139732 -0.000004864 -0.000493161 11 1 0.000139731 0.000004863 -0.000493161 12 1 0.000042506 -0.000045324 -0.000245610 13 1 0.000072476 -0.001348350 0.000806908 14 1 0.000072477 0.001348353 0.000806905 15 16 0.005786146 -0.000000016 -0.014636616 16 8 0.004802075 -0.000000020 -0.008382981 17 8 0.003193647 -0.000000021 -0.006158425 18 1 -0.000363431 -0.000197376 0.001851229 19 1 -0.000363434 0.000197380 0.001851231 ------------------------------------------------------------------- Cartesian Forces: Max 0.014636616 RMS 0.003695932 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 = 0.003449170 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24377 NET REACTION COORDINATE UP TO THIS POINT = 4.88398 # 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 0.702974 -0.711781 -0.566281 2 6 0 0.702974 0.711780 -0.566282 3 6 0 1.819334 1.413189 -0.117200 4 6 0 2.911790 0.698419 0.397574 5 6 0 2.911790 -0.698418 0.397574 6 6 0 1.819335 -1.413189 -0.117199 7 6 0 -0.676372 -1.264266 -0.737780 8 6 0 -0.676372 1.264265 -0.737781 9 1 0 1.823756 2.501171 -0.109263 10 1 0 3.757083 1.241825 0.818558 11 1 0 3.757083 -1.241824 0.818558 12 1 0 1.823757 -2.501171 -0.109262 13 1 0 -0.991225 -1.305060 -1.797622 14 1 0 -0.991225 1.305058 -1.797623 15 16 0 -1.622039 0.000000 0.169354 16 8 0 -1.360942 0.000001 1.592017 17 8 0 -3.014399 0.000000 -0.209764 18 1 0 -0.790496 2.296423 -0.377762 19 1 0 -0.790496 -2.296423 -0.377760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423562 0.000000 3 C 2.442014 1.392806 0.000000 4 C 2.792230 2.409993 1.403334 0.000000 5 C 2.409993 2.792230 2.432557 1.396837 0.000000 6 C 1.392806 2.442014 2.826377 2.432557 1.403334 7 C 1.495743 2.415940 3.712470 4.244534 3.805801 8 C 2.415940 1.495743 2.576015 3.805801 4.244534 9 H 3.433377 2.160309 1.088020 2.165783 3.417319 10 H 3.880970 3.395041 2.158674 1.089512 2.157844 11 H 3.395041 3.880970 3.417543 2.157844 1.089512 12 H 2.160309 3.433377 3.914370 3.417319 2.165783 13 H 2.176808 2.907603 4.255813 4.905746 4.518897 14 H 2.907603 2.176808 3.276395 4.518897 4.905746 15 S 2.540369 2.540369 3.731255 4.592981 4.592982 16 O 3.069957 3.069956 3.877200 4.491183 4.491183 17 O 3.801657 3.801657 5.036928 5.998030 5.998030 18 H 3.363820 2.185654 2.767528 4.106298 4.824639 19 H 2.185654 3.363820 4.543163 4.824639 4.106298 6 7 8 9 10 6 C 0.000000 7 C 2.576015 0.000000 8 C 3.712470 2.528532 0.000000 9 H 3.914370 4.563353 2.859302 0.000000 10 H 3.417543 5.325242 4.698746 2.486876 0.000000 11 H 2.158674 4.698746 5.325242 4.313770 2.483649 12 H 1.088020 2.859303 4.563353 5.002341 4.313770 13 H 3.276395 1.106374 2.797110 5.026138 5.989778 14 H 4.255812 2.797110 1.106374 3.493618 5.421700 15 S 3.731256 1.820864 1.820864 4.266964 5.558646 16 O 3.877201 2.737692 2.737692 4.392323 5.323020 17 O 5.036929 2.709896 2.709896 5.447357 6.960785 18 H 4.543163 3.580662 1.099085 2.635968 4.819111 19 H 2.767528 1.099085 3.580662 5.470220 5.884798 11 12 13 14 15 11 H 0.000000 12 H 2.486876 0.000000 13 H 5.421700 3.493618 0.000000 14 H 5.989778 5.026138 2.610117 0.000000 15 S 5.558646 4.266965 2.443379 2.443379 0.000000 16 O 5.323020 4.392324 3.650962 3.650962 1.446424 17 O 6.960786 5.447357 2.884043 2.884043 1.443051 18 H 5.884798 5.470221 3.876464 1.743302 2.502869 19 H 4.819111 2.635969 1.743302 3.876464 2.502870 16 17 18 19 16 O 0.000000 17 O 2.445472 0.000000 18 H 3.078797 3.201175 0.000000 19 H 3.078797 3.201176 4.592846 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489483 0.7448886 0.6800156 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4483789018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.786697363796E-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=1.17D-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 -0.002539808 -0.000234909 0.006339059 2 6 -0.002539799 0.000234924 0.006339051 3 6 -0.000613032 0.000438820 -0.000353480 4 6 0.000773796 -0.000103092 -0.003575008 5 6 0.000773790 0.000103087 -0.003575010 6 6 -0.000613046 -0.000438816 -0.000353476 7 6 -0.002097397 -0.002682259 0.007928293 8 6 -0.002097382 0.002682285 0.007928272 9 1 0.000035253 0.000032915 -0.000197579 10 1 0.000176422 -0.000010820 -0.000526631 11 1 0.000176421 0.000010819 -0.000526632 12 1 0.000035251 -0.000032915 -0.000197578 13 1 0.000111957 -0.001250779 0.000712098 14 1 0.000111958 0.001250781 0.000712095 15 16 0.002441556 -0.000000008 -0.010897596 16 8 0.004189910 -0.000000017 -0.006449116 17 8 0.002008145 -0.000000019 -0.006447317 18 1 -0.000166997 -0.000111987 0.001570277 19 1 -0.000166998 0.000111990 0.001570278 ------------------------------------------------------------------- Cartesian Forces: Max 0.010897596 RMS 0.002990612 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 = 0.004196334 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24384 NET REACTION COORDINATE UP TO THIS POINT = 5.12781 # 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 0.698871 -0.712113 -0.555738 2 6 0 0.698871 0.712112 -0.555739 3 6 0 1.818428 1.413873 -0.117546 4 6 0 2.913401 0.698251 0.391273 5 6 0 2.913401 -0.698250 0.391273 6 6 0 1.818429 -1.413872 -0.117545 7 6 0 -0.679187 -1.269272 -0.724874 8 6 0 -0.679188 1.269271 -0.724875 9 1 0 1.824453 2.501839 -0.112822 10 1 0 3.761259 1.241609 0.807206 11 1 0 3.761259 -1.241608 0.807206 12 1 0 1.824454 -2.501838 -0.112821 13 1 0 -0.988994 -1.330196 -1.785121 14 1 0 -0.988994 1.330194 -1.785122 15 16 0 -1.621216 0.000000 0.163052 16 8 0 -1.355936 0.000001 1.584474 17 8 0 -3.012346 0.000000 -0.218445 18 1 0 -0.792683 2.295882 -0.346693 19 1 0 -0.792683 -2.295883 -0.346691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424225 0.000000 3 C 2.442383 1.392081 0.000000 4 C 2.791074 2.408561 1.403558 0.000000 5 C 2.408561 2.791074 2.432884 1.396500 0.000000 6 C 1.392081 2.442383 2.827745 2.432884 1.403558 7 C 1.496021 2.419408 3.715669 4.245424 3.805068 8 C 2.419408 1.496021 2.574460 3.805068 4.245424 9 H 3.434034 2.160146 1.087993 2.166298 3.417673 10 H 3.879802 3.393553 2.158571 1.089542 2.157525 11 H 3.393553 3.879802 3.417796 2.157525 1.089542 12 H 2.160146 3.434034 3.915718 3.417673 2.166298 13 H 2.177681 2.920837 4.265247 4.907134 4.512730 14 H 2.920837 2.177681 3.266410 4.512730 4.907134 15 S 2.531120 2.531120 3.729467 4.593734 4.593734 16 O 3.051204 3.051204 3.869431 4.487596 4.487596 17 O 3.793943 3.793943 5.034441 5.997815 5.997816 18 H 3.363996 2.185580 2.765566 4.102692 4.821253 19 H 2.185580 3.363996 4.542322 4.821253 4.102692 6 7 8 9 10 6 C 0.000000 7 C 2.574460 0.000000 8 C 3.715669 2.538543 0.000000 9 H 3.915718 4.567724 2.856930 0.000000 10 H 3.417796 5.326289 4.697403 2.487136 0.000000 11 H 2.158571 4.697404 5.326289 4.314054 2.483217 12 H 1.087993 2.856930 4.567724 5.003677 4.314054 13 H 3.266410 1.106262 2.824416 5.039499 5.991597 14 H 4.265247 2.824416 1.106262 3.476323 5.412292 15 S 3.729467 1.812976 1.812976 4.267076 5.561255 16 O 3.869431 2.720685 2.720685 4.388038 5.322726 17 O 5.034442 2.703914 2.703914 5.446557 6.962419 18 H 4.542323 3.586952 1.099924 2.635625 4.814703 19 H 2.765566 1.099924 3.586952 5.470121 5.880791 11 12 13 14 15 11 H 0.000000 12 H 2.487136 0.000000 13 H 5.412293 3.476323 0.000000 14 H 5.991597 5.039499 2.660389 0.000000 15 S 5.561255 4.267077 2.442234 2.442234 0.000000 16 O 5.322727 4.388039 3.641186 3.641186 1.445964 17 O 6.962419 5.446557 2.884068 2.884068 1.442492 18 H 5.880792 5.470121 3.905899 1.743608 2.493468 19 H 4.814703 2.635625 1.743608 3.905899 2.493468 16 17 18 19 16 O 0.000000 17 O 2.448308 0.000000 18 H 3.052496 3.196001 0.000000 19 H 3.052496 3.196002 4.591764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591391 0.7468159 0.6798694 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6398695185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.801421473658E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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 -0.002043208 -0.000176399 0.005486150 2 6 -0.002043201 0.000176413 0.005486144 3 6 -0.000409106 0.000307520 -0.000058818 4 6 0.001011345 -0.000064605 -0.003473144 5 6 0.001011339 0.000064600 -0.003473145 6 6 -0.000409118 -0.000307516 -0.000058814 7 6 -0.001181013 -0.002928394 0.006500189 8 6 -0.001181003 0.002928413 0.006500175 9 1 0.000027857 0.000021698 -0.000138321 10 1 0.000203898 -0.000012959 -0.000540079 11 1 0.000203898 0.000012958 -0.000540079 12 1 0.000027856 -0.000021698 -0.000138320 13 1 0.000136847 -0.001106672 0.000628964 14 1 0.000136847 0.001106673 0.000628962 15 16 0.000219355 -0.000000004 -0.008118517 16 8 0.003251666 -0.000000014 -0.004870822 17 8 0.001133485 -0.000000017 -0.006446333 18 1 -0.000048871 -0.000075148 0.001312904 19 1 -0.000048872 0.000075150 0.001312905 ------------------------------------------------------------------- Cartesian Forces: Max 0.008118517 RMS 0.002479066 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 = 0.005017704 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 5.37179 # 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 0.695087 -0.712391 -0.545102 2 6 0 0.695087 0.712391 -0.545103 3 6 0 1.817801 1.414420 -0.117433 4 6 0 2.915804 0.698115 0.384124 5 6 0 2.915804 -0.698114 0.384125 6 6 0 1.817802 -1.414420 -0.117432 7 6 0 -0.681012 -1.275085 -0.712326 8 6 0 -0.681013 1.275085 -0.712327 9 1 0 1.825105 2.502364 -0.115489 10 1 0 3.766788 1.241370 0.793817 11 1 0 3.766789 -1.241368 0.793818 12 1 0 1.825106 -2.502364 -0.115487 13 1 0 -0.985990 -1.355743 -1.772395 14 1 0 -0.985991 1.355741 -1.772396 15 16 0 -1.621630 0.000000 0.157536 16 8 0 -1.351733 0.000001 1.577833 17 8 0 -3.011068 0.000000 -0.228434 18 1 0 -0.793149 2.295852 -0.316196 19 1 0 -0.793148 -2.295852 -0.316194 --------------------------------------------------------------------- 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 2.790084 2.407332 1.403660 0.000000 5 C 2.407332 2.790084 2.433098 1.396228 0.000000 6 C 1.391487 2.442686 2.828840 2.433098 1.403660 7 C 1.496074 2.423154 3.719060 4.246505 3.804233 8 C 2.423154 1.496074 2.572428 3.804233 4.246505 9 H 3.434554 2.159980 1.087970 2.166692 3.417938 10 H 3.878819 3.392326 2.158442 1.089564 2.157225 11 H 3.392326 3.878819 3.417915 2.157225 1.089564 12 H 2.159980 3.434554 3.916792 3.417938 2.166692 13 H 2.178571 2.934185 4.274804 4.908452 4.506335 14 H 2.934185 2.178571 3.256317 4.506335 4.908452 15 S 2.523564 2.523564 3.729059 4.596412 4.596412 16 O 3.033781 3.033781 3.862701 4.485998 4.485998 17 O 3.787263 3.787263 5.032980 5.999200 5.999200 18 H 3.364041 2.185084 2.762877 4.098724 4.817739 19 H 2.185084 3.364041 4.541221 4.817739 4.098724 6 7 8 9 10 6 C 0.000000 7 C 2.572428 0.000000 8 C 3.719060 2.550170 0.000000 9 H 3.916792 4.572304 2.853604 0.000000 10 H 3.417915 5.327658 4.696013 2.487384 0.000000 11 H 2.158442 4.696013 5.327658 4.314222 2.482738 12 H 1.087970 2.853604 4.572304 5.004728 4.314222 13 H 3.256317 1.106013 2.852719 5.052978 5.993275 14 H 4.274804 2.852719 1.106013 3.458662 5.402540 15 S 3.729059 1.807557 1.807557 4.268061 5.566049 16 O 3.862701 2.705649 2.705649 4.384229 5.324936 17 O 5.032980 2.699843 2.699843 5.446389 6.966012 18 H 4.541221 3.594591 1.100663 2.634043 4.810103 19 H 2.762877 1.100663 3.594591 5.469773 5.876826 11 12 13 14 15 11 H 0.000000 12 H 2.487384 0.000000 13 H 5.402540 3.458662 0.000000 14 H 5.993275 5.052978 2.711483 0.000000 15 S 5.566049 4.268062 2.442685 2.442685 0.000000 16 O 5.324936 4.384229 3.632607 3.632607 1.445713 17 O 6.966013 5.446389 2.884925 2.884925 1.442051 18 H 5.876826 5.469773 3.935968 1.743994 2.486310 19 H 4.810103 2.634043 1.743994 3.935968 2.486310 16 17 18 19 16 O 0.000000 17 O 2.452752 0.000000 18 H 3.028249 3.193400 0.000000 19 H 3.028249 3.193400 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): 2.3680601 0.7482668 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 344.7790335406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.813978980422E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-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 -0.001564992 -0.000130380 0.004696895 2 6 -0.001564987 0.000130392 0.004696891 3 6 -0.000196545 0.000192736 0.000148050 4 6 0.001255353 -0.000041592 -0.003347292 5 6 0.001255348 0.000041587 -0.003347293 6 6 -0.000196556 -0.000192733 0.000148054 7 6 -0.000656044 -0.002692233 0.005437066 8 6 -0.000656038 0.002692248 0.005437055 9 1 0.000022552 0.000012927 -0.000078591 10 1 0.000221257 -0.000012728 -0.000536877 11 1 0.000221256 0.000012727 -0.000536877 12 1 0.000022550 -0.000012927 -0.000078590 13 1 0.000144671 -0.000937616 0.000556243 14 1 0.000144671 0.000937617 0.000556242 15 16 -0.001122339 -0.000000002 -0.006081655 16 8 0.002094865 -0.000000011 -0.003623157 17 8 0.000558272 -0.000000014 -0.006220933 18 1 0.000008354 -0.000066990 0.001087384 19 1 0.000008353 0.000066992 0.001087385 ------------------------------------------------------------------- Cartesian Forces: Max 0.006220933 RMS 0.002092378 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 = 0.005771573 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 5.61584 # 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 0.691779 -0.712620 -0.534495 2 6 0 0.691778 0.712620 -0.534495 3 6 0 1.817576 1.414814 -0.116900 4 6 0 2.919171 0.697998 0.376104 5 6 0 2.919171 -0.697997 0.376104 6 6 0 1.817577 -1.414814 -0.116899 7 6 0 -0.682164 -1.280989 -0.699977 8 6 0 -0.682164 1.280988 -0.699979 9 1 0 1.825753 2.502739 -0.116979 10 1 0 3.773707 1.241155 0.778511 11 1 0 3.773707 -1.241153 0.778511 12 1 0 1.825754 -2.502739 -0.116977 13 1 0 -0.982423 -1.380590 -1.759471 14 1 0 -0.982423 1.380588 -1.759472 15 16 0 -1.623045 0.000000 0.152715 16 8 0 -1.349061 0.000001 1.572128 17 8 0 -3.010404 0.000000 -0.239535 18 1 0 -0.792622 2.295817 -0.286673 19 1 0 -0.792622 -2.295817 -0.286671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425240 0.000000 3 C 2.442904 1.391001 0.000000 4 C 2.789320 2.406383 1.403706 0.000000 5 C 2.406384 2.789320 2.433215 1.395994 0.000000 6 C 1.391001 2.442904 2.829628 2.433215 1.403706 7 C 1.496043 2.426845 3.722369 4.247817 3.803610 8 C 2.426845 1.496043 2.570329 3.803609 4.247817 9 H 3.434931 2.159802 1.087956 2.166976 3.418099 10 H 3.878080 3.391403 2.158324 1.089579 2.156959 11 H 3.391403 3.878080 3.417949 2.156959 1.089579 12 H 2.159802 3.434931 3.917561 3.418099 2.166976 13 H 2.179380 2.947039 4.283960 4.909545 4.499894 14 H 2.947039 2.179380 3.246415 4.499894 4.909545 15 S 2.517636 2.517636 3.729914 4.600959 4.600959 16 O 3.018396 3.018396 3.857733 4.487257 4.487258 17 O 3.781664 3.781664 5.032507 6.002172 6.002172 18 H 3.363860 2.184348 2.760095 4.095083 4.814520 19 H 2.184348 3.363860 4.539905 4.814520 4.095083 6 7 8 9 10 6 C 0.000000 7 C 2.570329 0.000000 8 C 3.722369 2.561978 0.000000 9 H 3.917561 4.576695 2.849950 0.000000 10 H 3.417949 5.329345 4.694923 2.487573 0.000000 11 H 2.158324 4.694923 5.329345 4.314297 2.482308 12 H 1.087956 2.849950 4.576695 5.005478 4.314297 13 H 3.246415 1.105713 2.880396 5.065953 5.994636 14 H 4.283960 2.880396 1.105713 3.441345 5.392733 15 S 3.729915 1.803684 1.803683 4.269736 5.572882 16 O 3.857733 2.692239 2.692239 4.381350 5.330389 17 O 5.032507 2.696969 2.696969 5.446755 6.971444 18 H 4.539905 3.602300 1.101317 2.632015 4.806068 19 H 2.760095 1.101317 3.602300 5.469079 5.873341 11 12 13 14 15 11 H 0.000000 12 H 2.487573 0.000000 13 H 5.392733 3.441345 0.000000 14 H 5.994636 5.065952 2.761178 0.000000 15 S 5.572882 4.269736 2.443948 2.443948 0.000000 16 O 5.330389 4.381351 3.624915 3.624915 1.445614 17 O 6.971444 5.446755 2.885990 2.885990 1.441744 18 H 5.873341 5.469079 3.964988 1.744364 2.480613 19 H 4.806068 2.632015 1.744364 3.964988 2.480613 16 17 18 19 16 O 0.000000 17 O 2.458085 0.000000 18 H 3.005917 3.192421 0.000000 19 H 3.005917 3.192421 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): 2.3763155 0.7491871 0.6784551 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8738433954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.824740643332E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-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=5.36D-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 -0.001138755 -0.000096909 0.004012071 2 6 -0.001138751 0.000096920 0.004012067 3 6 0.000008249 0.000101393 0.000275317 4 6 0.001466345 -0.000027473 -0.003212624 5 6 0.001466340 0.000027468 -0.003212623 6 6 0.000008240 -0.000101390 0.000275320 7 6 -0.000354462 -0.002246955 0.004610354 8 6 -0.000354459 0.002246965 0.004610348 9 1 0.000020889 0.000006594 -0.000027847 10 1 0.000229427 -0.000011556 -0.000522741 11 1 0.000229426 0.000011555 -0.000522741 12 1 0.000020888 -0.000006593 -0.000027846 13 1 0.000141009 -0.000766337 0.000489856 14 1 0.000141009 0.000766337 0.000489854 15 16 -0.001865832 0.000000000 -0.004556975 16 8 0.000844054 -0.000000009 -0.002622651 17 8 0.000217395 -0.000000012 -0.005856479 18 1 0.000029495 -0.000069495 0.000893669 19 1 0.000029494 0.000069496 0.000893670 ------------------------------------------------------------------- Cartesian Forces: Max 0.005856479 RMS 0.001791415 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 = 0.006347322 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 5.85988 # 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 0.689056 -0.712805 -0.523985 2 6 0 0.689056 0.712805 -0.523986 3 6 0 1.817858 1.415057 -0.116029 4 6 0 2.923590 0.697892 0.367205 5 6 0 2.923590 -0.697891 0.367205 6 6 0 1.817858 -1.415056 -0.116028 7 6 0 -0.682826 -1.286501 -0.687798 8 6 0 -0.682827 1.286501 -0.687799 9 1 0 1.826502 2.502972 -0.117238 10 1 0 3.781977 1.240992 0.761435 11 1 0 3.781978 -1.240991 0.761435 12 1 0 1.826503 -2.502972 -0.117237 13 1 0 -0.978457 -1.403835 -1.746472 14 1 0 -0.978457 1.403833 -1.746473 15 16 0 -1.625250 0.000000 0.148555 16 8 0 -1.348617 0.000001 1.567446 17 8 0 -3.010176 0.000000 -0.251535 18 1 0 -0.791618 2.295495 -0.258542 19 1 0 -0.791617 -2.295496 -0.258540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425610 0.000000 3 C 2.443035 1.390604 0.000000 4 C 2.788804 2.405740 1.403739 0.000000 5 C 2.405740 2.788804 2.433250 1.395783 0.000000 6 C 1.390604 2.443035 2.830113 2.433250 1.403739 7 C 1.496002 2.430251 3.725420 4.249363 3.803385 8 C 2.430251 1.496002 2.568437 3.803385 4.249363 9 H 3.435179 2.159612 1.087951 2.167165 3.418159 10 H 3.877601 3.390789 2.158241 1.089589 2.156736 11 H 3.390789 3.877601 3.417937 2.156736 1.089589 12 H 2.159612 3.435179 3.918038 3.418159 2.167165 13 H 2.180045 2.958925 4.292304 4.910281 4.493547 14 H 2.958925 2.180045 3.236951 4.493547 4.910281 15 S 2.513248 2.513248 3.731941 4.607256 4.607256 16 O 3.005710 3.005709 3.855261 4.492147 4.492148 17 O 3.777120 3.777120 5.032957 6.006619 6.006619 18 H 3.363440 2.183521 2.757688 4.092269 4.811932 19 H 2.183521 3.363440 4.538488 4.811932 4.092269 6 7 8 9 10 6 C 0.000000 7 C 2.568437 0.000000 8 C 3.725420 2.573002 0.000000 9 H 3.918038 4.580652 2.846414 0.000000 10 H 3.417937 5.331320 4.694339 2.487679 0.000000 11 H 2.158241 4.694340 5.331320 4.314303 2.481983 12 H 1.087951 2.846414 4.580653 5.005944 4.314303 13 H 3.236951 1.105421 2.906216 5.077927 5.995535 14 H 4.292304 2.906216 1.105421 3.424954 5.383109 15 S 3.731941 1.800760 1.800760 4.272015 5.581558 16 O 3.855261 2.680390 2.680390 4.380001 5.339730 17 O 5.032957 2.694804 2.694803 5.447601 6.978504 18 H 4.538488 3.609266 1.101893 2.630126 4.803134 19 H 2.757688 1.101893 3.609266 5.468072 5.870678 11 12 13 14 15 11 H 0.000000 12 H 2.487679 0.000000 13 H 5.383109 3.424954 0.000000 14 H 5.995535 5.077927 2.807668 0.000000 15 S 5.581559 4.272015 2.445449 2.445449 0.000000 16 O 5.339730 4.380002 3.617986 3.617986 1.445606 17 O 6.978504 5.447602 2.886775 2.886775 1.441558 18 H 5.870678 5.468072 3.991728 1.744681 2.475878 19 H 4.803135 2.630126 1.744681 3.991728 2.475878 16 17 18 19 16 O 0.000000 17 O 2.463629 0.000000 18 H 2.985595 3.192389 0.000000 19 H 2.985595 3.192390 4.590991 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842384 0.7495388 0.6772131 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9290258382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.chk" B after Tr= 0.000306 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) = -0.834034163111E-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=3.09D-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 -0.000779971 -0.000072884 0.003446330 2 6 -0.000779969 0.000072893 0.003446327 3 6 0.000192666 0.000035140 0.000335402 4 6 0.001620414 -0.000017994 -0.003076882 5 6 0.001620410 0.000017990 -0.003076881 6 6 0.000192658 -0.000035138 0.000335406 7 6 -0.000165002 -0.001768867 0.003942458 8 6 -0.000165001 0.001768876 0.003942455 9 1 0.000023131 0.000002148 0.000008491 10 1 0.000230074 -0.000010395 -0.000502842 11 1 0.000230074 0.000010394 -0.000502841 12 1 0.000023129 -0.000002148 0.000008492 13 1 0.000132112 -0.000609566 0.000427226 14 1 0.000132113 0.000609567 0.000427225 15 16 -0.002233449 0.000000000 -0.003384170 16 8 -0.000381574 -0.000000007 -0.001804350 17 8 0.000040436 -0.000000010 -0.005432659 18 1 0.000033873 -0.000071384 0.000730406 19 1 0.000033874 0.000071385 0.000730407 ------------------------------------------------------------------- Cartesian Forces: Max 0.005432659 RMS 0.001561945 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 = 0.006618605 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.10386 # 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 0.686987 -0.712951 -0.513644 2 6 0 0.686987 0.712951 -0.513644 3 6 0 1.818716 1.415168 -0.114939 4 6 0 2.929022 0.697794 0.357502 5 6 0 2.929022 -0.697793 0.357503 6 6 0 1.818716 -1.415168 -0.114938 7 6 0 -0.683077 -1.291343 -0.675883 8 6 0 -0.683077 1.291342 -0.675884 9 1 0 1.827484 2.503087 -0.116449 10 1 0 3.791441 1.240888 0.742853 11 1 0 3.791442 -1.240887 0.742854 12 1 0 1.827485 -2.503086 -0.116447 13 1 0 -0.974208 -1.424782 -1.733635 14 1 0 -0.974208 1.424780 -1.733636 15 16 0 -1.628054 0.000000 0.145069 16 8 0 -1.350938 0.000001 1.563901 17 8 0 -3.010212 0.000000 -0.264179 18 1 0 -0.790420 2.294815 -0.232282 19 1 0 -0.790419 -2.294816 -0.232279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425903 0.000000 3 C 2.443086 1.390283 0.000000 4 C 2.788516 2.405379 1.403782 0.000000 5 C 2.405379 2.788516 2.433225 1.395588 0.000000 6 C 1.390283 2.443086 2.830336 2.433225 1.403782 7 C 1.495972 2.433226 3.728113 4.251094 3.803609 8 C 2.433226 1.495972 2.566897 3.803609 4.251094 9 H 3.435317 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 3.918265 3.418135 2.167278 13 H 2.180515 2.969486 4.299525 4.910538 4.487379 14 H 2.969486 2.180515 3.228110 4.487379 4.910538 15 S 2.510302 2.510302 3.735040 4.615082 4.615082 16 O 2.996269 2.996269 3.855893 4.501152 4.501152 17 O 3.773567 3.773567 5.034234 6.012312 6.012312 18 H 3.362820 2.182702 2.755928 4.090546 4.810176 19 H 2.182702 3.362820 4.537107 4.810176 4.090546 6 7 8 9 10 6 C 0.000000 7 C 2.566897 0.000000 8 C 3.728113 2.582685 0.000000 9 H 3.918265 4.584057 2.843275 0.000000 10 H 3.417906 5.333509 4.694323 2.487704 0.000000 11 H 2.158199 4.694323 5.333509 4.314263 2.481775 12 H 1.087955 2.843275 4.584057 5.006173 4.314263 13 H 3.228110 1.105171 2.929321 5.088509 5.995848 14 H 4.299525 2.929321 1.105171 3.409915 5.373846 15 S 3.735041 1.798474 1.798474 4.274878 5.591786 16 O 3.855893 2.670250 2.670250 4.380797 5.353315 17 O 5.034235 2.693069 2.693069 5.448906 6.986873 18 H 4.537107 3.615084 1.102390 2.628729 4.801573 19 H 2.755928 1.102390 3.615084 5.466873 5.869032 11 12 13 14 15 11 H 0.000000 12 H 2.487704 0.000000 13 H 5.373846 3.409915 0.000000 14 H 5.995848 5.088509 2.849562 0.000000 15 S 5.591787 4.274878 2.446844 2.446844 0.000000 16 O 5.353316 4.380798 3.611880 3.611880 1.445641 17 O 6.986874 5.448906 2.886973 2.886973 1.441473 18 H 5.869032 5.466874 4.015376 1.744937 2.471882 19 H 4.801573 2.628729 1.744937 4.015376 2.471882 16 17 18 19 16 O 0.000000 17 O 2.468819 0.000000 18 H 2.967596 3.192910 0.000000 19 H 2.967596 3.192910 4.589631 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3918934 0.7493132 0.6756498 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9470531750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.842185671230E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-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 -0.000492194 -0.000054964 0.002996196 2 6 -0.000492192 0.000054971 0.002996196 3 6 0.000348633 -0.000008138 0.000342750 4 6 0.001710878 -0.000010856 -0.002943575 5 6 0.001710875 0.000010851 -0.002943573 6 6 0.000348627 0.000008141 0.000342755 7 6 -0.000031517 -0.001344872 0.003401524 8 6 -0.000031516 0.001344879 0.003401523 9 1 0.000028315 -0.000000919 0.000029618 10 1 0.000225165 -0.000009586 -0.000480533 11 1 0.000225165 0.000009585 -0.000480534 12 1 0.000028314 0.000000920 0.000029619 13 1 0.000121870 -0.000476842 0.000368809 14 1 0.000121869 0.000476843 0.000368809 15 16 -0.002376428 0.000000000 -0.002471128 16 8 -0.001481643 -0.000000005 -0.001140039 17 8 -0.000028975 -0.000000008 -0.005012811 18 1 0.000032377 -0.000068465 0.000597198 19 1 0.000032376 0.000068466 0.000597198 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012811 RMS 0.001397321 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 = 0.006471578 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24395 NET REACTION COORDINATE UP TO THIS POINT = 6.34781 # 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 0.685582 -0.713060 -0.503559 2 6 0 0.685582 0.713060 -0.503559 3 6 0 1.820161 1.415180 -0.113776 4 6 0 2.935291 0.697705 0.347175 5 6 0 2.935291 -0.697704 0.347175 6 6 0 1.820161 -1.415180 -0.113775 7 6 0 -0.682949 -1.295397 -0.664371 8 6 0 -0.682950 1.295396 -0.664372 9 1 0 1.828817 2.503111 -0.114961 10 1 0 3.801802 1.240837 0.723182 11 1 0 3.801803 -1.240835 0.723183 12 1 0 1.828817 -2.503111 -0.114959 13 1 0 -0.969768 -1.443031 -1.721219 14 1 0 -0.969768 1.443030 -1.721220 15 16 0 -1.631266 0.000000 0.142268 16 8 0 -1.356226 0.000001 1.561553 17 8 0 -3.010352 0.000000 -0.277185 18 1 0 -0.789155 2.293835 -0.208270 19 1 0 -0.789154 -2.293835 -0.208267 --------------------------------------------------------------------- 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 2.433162 1.403838 7 C 1.495946 2.435700 3.730408 4.252922 3.804225 8 C 2.435701 1.495946 2.565749 3.804225 4.252922 9 H 3.435368 2.159231 1.087966 2.167336 3.418051 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 2.978524 4.305456 4.910244 4.481434 14 H 2.978524 2.180765 3.219993 4.481434 4.910243 15 S 2.508652 2.508652 3.739070 4.624092 4.624092 16 O 2.990338 2.990338 3.859908 4.514269 4.514269 17 O 3.770892 3.770892 5.036198 6.018911 6.018911 18 H 3.362062 2.181947 2.754903 4.089944 4.809296 19 H 2.181947 3.362062 4.535885 4.809295 4.089944 6 7 8 9 10 6 C 0.000000 7 C 2.565749 0.000000 8 C 3.730408 2.590793 0.000000 9 H 3.918301 4.586882 2.840669 0.000000 10 H 3.417868 5.335802 4.694814 2.487668 0.000000 11 H 2.158193 4.694815 5.335802 4.314196 2.481672 12 H 1.087966 2.840669 4.586882 5.006222 4.314196 13 H 3.219993 1.104983 2.949267 5.097468 5.995509 14 H 4.305455 2.949267 1.104983 3.396457 5.365060 15 S 3.739070 1.796670 1.796670 4.278306 5.603157 16 O 3.859909 2.661972 2.661972 4.384148 5.371014 17 O 5.036199 2.691611 2.691611 5.450637 6.996132 18 H 4.535885 3.619654 1.102810 2.627980 4.801384 19 H 2.754903 1.102810 3.619654 5.465636 5.868422 11 12 13 14 15 11 H 0.000000 12 H 2.487668 0.000000 13 H 5.365060 3.396457 0.000000 14 H 5.995508 5.097468 2.886061 0.000000 15 S 5.603157 4.278307 2.447959 2.447959 0.000000 16 O 5.371014 4.384149 3.606700 3.606700 1.445689 17 O 6.996132 5.450637 2.886443 2.886443 1.441464 18 H 5.868423 5.465636 4.035568 1.745139 2.468544 19 H 4.801384 2.627980 1.745139 4.035568 2.468544 16 17 18 19 16 O 0.000000 17 O 2.473276 0.000000 18 H 2.952206 3.193767 0.000000 19 H 2.952206 3.193767 4.587670 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3991945 0.7485499 0.6738211 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9309139031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.chk" B after Tr= 0.000378 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) = -0.849503692057E-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=3.08D-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 -0.000271408 -0.000040974 0.002646744 2 6 -0.000271406 0.000040981 0.002646743 3 6 0.000472315 -0.000033183 0.000313312 4 6 0.001744875 -0.000005183 -0.002814842 5 6 0.001744872 0.000005179 -0.002814840 6 6 0.000472311 0.000033185 0.000313314 7 6 0.000068051 -0.001004797 0.002975816 8 6 0.000068051 0.001004803 0.002975815 9 1 0.000034856 -0.000002910 0.000038195 10 1 0.000216797 -0.000009053 -0.000457562 11 1 0.000216796 0.000009052 -0.000457562 12 1 0.000034855 0.000002910 0.000038195 13 1 0.000112016 -0.000371535 0.000317224 14 1 0.000112016 0.000371536 0.000317224 15 16 -0.002392941 0.000000000 -0.001765312 16 8 -0.002389597 -0.000000004 -0.000620345 17 8 -0.000032043 -0.000000007 -0.004638401 18 1 0.000029792 -0.000061578 0.000493141 19 1 0.000029792 0.000061579 0.000493141 ------------------------------------------------------------------- Cartesian Forces: Max 0.004638401 RMS 0.001287258 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 = 0.005933925 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 6.59178 # 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 0.684790 -0.713134 -0.493808 2 6 0 0.684790 0.713134 -0.493808 3 6 0 1.822137 1.415128 -0.112678 4 6 0 2.942144 0.697627 0.336456 5 6 0 2.942144 -0.697626 0.336456 6 6 0 1.822138 -1.415127 -0.112677 7 6 0 -0.682484 -1.298680 -0.653352 8 6 0 -0.682485 1.298679 -0.653353 9 1 0 1.830554 2.503075 -0.113168 10 1 0 3.812692 1.240823 0.702912 11 1 0 3.812693 -1.240822 0.702913 12 1 0 1.830555 -2.503075 -0.113166 13 1 0 -0.965233 -1.458566 -1.709389 14 1 0 -0.965233 1.458564 -1.709390 15 16 0 -1.634718 0.000000 0.140124 16 8 0 -1.364297 0.000001 1.560338 17 8 0 -3.010466 0.000000 -0.290306 18 1 0 -0.787863 2.292656 -0.186596 19 1 0 -0.787863 -2.292656 -0.186594 --------------------------------------------------------------------- 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 2.437681 3.732319 4.254749 3.805117 8 C 2.437681 1.495914 2.564960 3.805117 4.254749 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 3.390335 3.877352 3.417831 2.156323 1.089590 12 H 2.159063 3.435355 3.918211 3.417935 2.167357 13 H 2.180798 2.986050 4.310108 4.909403 4.475724 14 H 2.986049 2.180798 3.212602 4.475724 4.909403 15 S 2.508097 2.508097 3.743841 4.633885 4.633885 16 O 2.987781 2.987780 3.867160 4.531004 4.531004 17 O 3.768938 3.768937 5.038670 6.026033 6.026033 18 H 3.361229 2.181278 2.754564 4.090312 4.809191 19 H 2.181278 3.361229 4.534889 4.809191 4.090312 6 7 8 9 10 6 C 0.000000 7 C 2.564960 0.000000 8 C 3.732319 2.597358 0.000000 9 H 3.918211 4.589172 2.838615 0.000000 10 H 3.417831 5.338084 4.695681 2.487597 0.000000 11 H 2.158212 4.695681 5.338084 4.314119 2.481645 12 H 1.087980 2.838615 4.589172 5.006150 4.314119 13 H 3.212602 1.104864 2.966067 5.104796 5.994536 14 H 4.310108 2.966067 1.104864 3.384576 5.356789 15 S 3.743841 1.795250 1.795250 4.282248 5.615216 16 O 3.867161 2.655534 2.655534 4.390111 5.392220 17 O 5.038670 2.690328 2.690328 5.452727 7.005827 18 H 4.534890 3.623072 1.103158 2.627884 4.802363 19 H 2.754564 1.103158 3.623072 5.464479 5.868714 11 12 13 14 15 11 H 0.000000 12 H 2.487597 0.000000 13 H 5.356789 3.384576 0.000000 14 H 5.994536 5.104796 2.917130 0.000000 15 S 5.615216 4.282249 2.448739 2.448739 0.000000 16 O 5.392220 4.390111 3.602469 3.602469 1.445730 17 O 7.005827 5.452728 2.885166 2.885166 1.441510 18 H 5.868714 5.464479 4.052409 1.745299 2.465802 19 H 4.802363 2.627884 1.745299 4.052409 2.465802 16 17 18 19 16 O 0.000000 17 O 2.476844 0.000000 18 H 2.939442 3.194838 0.000000 19 H 2.939442 3.194838 4.585311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060378 0.7473366 0.6718007 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8856163156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.856244064765E-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 -0.000108625 -0.000029927 0.002377828 2 6 -0.000108624 0.000029932 0.002377827 3 6 0.000563810 -0.000045794 0.000262644 4 6 0.001736512 -0.000000912 -0.002692494 5 6 0.001736510 0.000000909 -0.002692493 6 6 0.000563806 0.000045795 0.000262647 7 6 0.000141633 -0.000748968 0.002653321 8 6 0.000141633 0.000748973 0.002653322 9 1 0.000041276 -0.000004033 0.000038325 10 1 0.000206784 -0.000008593 -0.000434886 11 1 0.000206783 0.000008593 -0.000434886 12 1 0.000041275 0.000004033 0.000038325 13 1 0.000103164 -0.000292366 0.000275081 14 1 0.000103164 0.000292366 0.000275081 15 16 -0.002344102 0.000000000 -0.001228564 16 8 -0.003082774 -0.000000003 -0.000234335 17 8 0.000002216 -0.000000006 -0.004327312 18 1 0.000027780 -0.000053536 0.000415285 19 1 0.000027780 0.000053536 0.000415285 ------------------------------------------------------------------- Cartesian Forces: Max 0.004327312 RMS 0.001216394 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 = 0.005223911 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 6.83583 # 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 0.684514 -0.713177 -0.484429 2 6 0 0.684514 0.713177 -0.484429 3 6 0 1.824551 1.415037 -0.111743 4 6 0 2.949328 0.697560 0.325557 5 6 0 2.949329 -0.697559 0.325558 6 6 0 1.824552 -1.415037 -0.111742 7 6 0 -0.681738 -1.301297 -0.642817 8 6 0 -0.681739 1.301296 -0.642818 9 1 0 1.832686 2.503002 -0.111388 10 1 0 3.823778 1.240835 0.682467 11 1 0 3.823779 -1.240833 0.682468 12 1 0 1.832687 -2.503001 -0.111387 13 1 0 -0.960691 -1.471706 -1.698160 14 1 0 -0.960691 1.471704 -1.698161 15 16 0 -1.638278 0.000000 0.138560 16 8 0 -1.374699 0.000001 1.560083 17 8 0 -3.010458 0.000000 -0.303385 18 1 0 -0.786546 2.291363 -0.167031 19 1 0 -0.786546 -2.291363 -0.167029 --------------------------------------------------------------------- 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 2.405350 2.788483 2.432985 1.395118 0.000000 6 C 1.389672 2.442923 2.830074 2.432985 1.403969 7 C 1.495867 2.439229 3.733898 4.256503 3.806166 8 C 2.439229 1.495867 2.564462 3.806166 4.256503 9 H 3.435297 2.158919 1.087995 2.167356 3.417806 10 H 3.877472 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 2.992248 4.313650 4.908094 4.470233 14 H 2.992248 2.180644 3.205855 4.470233 4.908094 15 S 2.508406 2.508406 3.749156 4.644103 4.644103 16 O 2.988145 2.988145 3.877181 4.550588 4.550588 17 O 3.767522 3.767522 5.041466 6.033342 6.033342 18 H 3.360360 2.180695 2.754784 4.091407 4.809684 19 H 2.180695 3.360360 4.534125 4.809684 4.091407 6 7 8 9 10 6 C 0.000000 7 C 2.564462 0.000000 8 C 3.733898 2.602593 0.000000 9 H 3.918047 4.591017 2.837049 0.000000 10 H 3.417796 5.340271 4.696778 2.487513 0.000000 11 H 2.158246 4.696778 5.340271 4.314042 2.481668 12 H 1.087995 2.837049 4.591017 5.006003 4.314042 13 H 3.205855 1.104808 2.980117 5.110684 5.993029 14 H 4.313650 2.980117 1.104808 3.374074 5.349003 15 S 3.749156 1.794127 1.794127 4.286617 5.627572 16 O 3.877181 2.650724 2.650724 4.398426 5.416091 17 O 5.041466 2.689149 2.689149 5.455083 7.015580 18 H 4.534125 3.625543 1.103445 2.628358 4.804201 19 H 2.754784 1.103445 3.625543 5.463461 5.869681 11 12 13 14 15 11 H 0.000000 12 H 2.487513 0.000000 13 H 5.349003 3.374074 0.000000 14 H 5.993029 5.110684 2.943409 0.000000 15 S 5.627572 4.286617 2.449201 2.449201 0.000000 16 O 5.416091 4.398426 3.599093 3.599093 1.445753 17 O 7.015580 5.455083 2.883203 2.883203 1.441594 18 H 5.869681 5.463461 4.066370 1.745431 2.463570 19 H 4.804201 2.628358 1.745431 4.066370 2.463570 16 17 18 19 16 O 0.000000 17 O 2.479561 0.000000 18 H 2.929025 3.196048 0.000000 19 H 2.929025 3.196048 4.582726 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123773 0.7457835 0.6696616 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8175467704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.862588973580E-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 0.000007494 -0.000021228 0.002169227 2 6 0.000007495 0.000021233 0.002169227 3 6 0.000626643 -0.000051132 0.000203612 4 6 0.001700026 0.000002220 -0.002577993 5 6 0.001700024 -0.000002223 -0.002577991 6 6 0.000626640 0.000051133 0.000203614 7 6 0.000193944 -0.000564876 0.002416405 8 6 0.000193944 0.000564880 0.002416406 9 1 0.000046664 -0.000004540 0.000033798 10 1 0.000196291 -0.000008092 -0.000413168 11 1 0.000196291 0.000008092 -0.000413168 12 1 0.000046663 0.000004540 0.000033798 13 1 0.000095436 -0.000235230 0.000243149 14 1 0.000095436 0.000235231 0.000243149 15 16 -0.002265556 0.000000000 -0.000827760 16 8 -0.003576055 -0.000000003 0.000038252 17 8 0.000055272 -0.000000005 -0.004078426 18 1 0.000026675 -0.000046550 0.000358935 19 1 0.000026675 0.000046550 0.000358935 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078426 RMS 0.001169265 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 = 0.004583238 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 7.07997 # 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 -0.713193 -0.475414 2 6 0 0.684643 0.713193 -0.475415 3 6 0 1.827298 1.414926 -0.111020 4 6 0 2.956650 0.697503 0.314626 5 6 0 2.956650 -0.697502 0.314627 6 6 0 1.827298 -1.414926 -0.111019 7 6 0 -0.680774 -1.303391 -0.632684 8 6 0 -0.680774 1.303390 -0.632685 9 1 0 1.835160 2.502907 -0.109820 10 1 0 3.834822 1.240861 0.662128 11 1 0 3.834822 -1.240860 0.662128 12 1 0 1.835161 -2.502907 -0.109819 13 1 0 -0.956207 -1.482943 -1.687433 14 1 0 -0.956207 1.482941 -1.687434 15 16 0 -1.641863 0.000000 0.137475 16 8 0 -1.386907 0.000001 1.560573 17 8 0 -3.010272 0.000000 -0.316358 18 1 0 -0.785190 2.290007 -0.149151 19 1 0 -0.785190 -2.290007 -0.149149 --------------------------------------------------------------------- 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 2.829852 2.432893 1.404032 7 C 1.495804 2.440432 3.735211 4.258148 3.807276 8 C 2.440432 1.495804 2.564176 3.807276 4.258148 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 3.435207 3.917841 3.417677 2.167343 13 H 2.180342 2.997397 4.316320 4.906428 4.464931 14 H 2.997397 2.180342 3.199626 4.464931 4.906428 15 S 2.509365 2.509365 3.754843 4.654484 4.654484 16 O 2.990854 2.990854 3.889389 4.572240 4.572240 17 O 3.766476 3.766476 5.044429 6.040597 6.040597 18 H 3.359475 2.180184 2.755415 4.092985 4.810579 19 H 2.180183 3.359475 4.533550 4.810579 4.092985 6 7 8 9 10 6 C 0.000000 7 C 2.564176 0.000000 8 C 3.735211 2.606780 0.000000 9 H 3.917841 4.592517 2.835869 0.000000 10 H 3.417764 5.342318 4.697984 2.487430 0.000000 11 H 2.158288 4.697984 5.342318 4.313971 2.481721 12 H 1.088010 2.835869 4.592517 5.005814 4.313971 13 H 3.199626 1.104807 2.991990 5.115427 5.991118 14 H 4.316320 2.991990 1.104807 3.364659 5.341629 15 S 3.754843 1.793227 1.793227 4.291316 5.639953 16 O 3.889390 2.647230 2.647230 4.408681 5.441818 17 O 5.044429 2.688019 2.688019 5.457601 7.025132 18 H 4.533551 3.627287 1.103685 2.629279 4.806599 19 H 2.755415 1.103685 3.627287 5.462583 5.871091 11 12 13 14 15 11 H 0.000000 12 H 2.487430 0.000000 13 H 5.341629 3.364659 0.000000 14 H 5.991118 5.115426 2.965883 0.000000 15 S 5.639954 4.291316 2.449394 2.449394 0.000000 16 O 5.441818 4.408681 3.596410 3.596410 1.445756 17 O 7.025132 5.457602 2.880650 2.880650 1.441703 18 H 5.871091 5.462583 4.078076 1.745542 2.461743 19 H 4.806599 2.629279 1.745542 4.078076 2.461743 16 17 18 19 16 O 0.000000 17 O 2.481569 0.000000 18 H 2.920505 3.197355 0.000000 19 H 2.920505 3.197355 4.580015 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182299 0.7439951 0.6674618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7329824272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.868651926390E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-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 0.000088281 -0.000014493 0.002004207 2 6 0.000088282 0.000014497 0.002004207 3 6 0.000665961 -0.000052787 0.000144779 4 6 0.001646498 0.000004484 -0.002471996 5 6 0.001646497 -0.000004486 -0.002471996 6 6 0.000665958 0.000052788 0.000144781 7 6 0.000229477 -0.000436348 0.002245070 8 6 0.000229477 0.000436352 0.002245071 9 1 0.000050679 -0.000004684 0.000027301 10 1 0.000185853 -0.000007556 -0.000392863 11 1 0.000185853 0.000007555 -0.000392863 12 1 0.000050678 0.000004684 0.000027301 13 1 0.000088703 -0.000195160 0.000220275 14 1 0.000088703 0.000195160 0.000220275 15 16 -0.002175708 0.000000000 -0.000532658 16 8 -0.003904237 -0.000000002 0.000221788 17 8 0.000116373 -0.000000004 -0.003880737 18 1 0.000026336 -0.000041426 0.000319029 19 1 0.000026336 0.000041426 0.000319028 ------------------------------------------------------------------- Cartesian Forces: Max 0.003904237 RMS 0.001134466 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 = 0.004116731 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 7.32417 # 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 -0.713188 -0.466729 2 6 0 0.685077 0.713188 -0.466730 3 6 0 1.830285 1.414805 -0.110522 4 6 0 2.963980 0.697457 0.303742 5 6 0 2.963980 -0.697456 0.303742 6 6 0 1.830285 -1.414804 -0.110521 7 6 0 -0.679647 -1.305099 -0.622841 8 6 0 -0.679647 1.305098 -0.622842 9 1 0 1.837908 2.502800 -0.108555 10 1 0 3.845680 1.240897 0.642037 11 1 0 3.845680 -1.240895 0.642038 12 1 0 1.837909 -2.502799 -0.108554 13 1 0 -0.951824 -1.492781 -1.677061 14 1 0 -0.951824 1.492779 -1.677062 15 16 0 -1.645425 0.000000 0.136767 16 8 0 -1.400452 0.000001 1.561602 17 8 0 -3.009874 0.000000 -0.329222 18 1 0 -0.783779 2.288609 -0.132498 19 1 0 -0.783778 -2.288609 -0.132496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426376 0.000000 3 C 2.442691 1.389478 0.000000 4 C 2.788718 2.405675 1.404090 0.000000 5 C 2.405675 2.788718 2.432802 1.394913 0.000000 6 C 1.389478 2.442691 2.829609 2.432802 1.404090 7 C 1.495727 2.441377 3.736322 4.259672 3.808386 8 C 2.441377 1.495727 2.564033 3.808386 4.259672 9 H 3.435096 2.158707 1.088024 2.167323 3.417553 10 H 3.877786 3.390760 2.158335 1.089571 2.156166 11 H 3.390760 3.877786 3.417734 2.156166 1.089571 12 H 2.158707 3.435096 3.917612 3.417553 2.167323 13 H 2.179934 3.001773 4.318359 4.904512 4.459781 14 H 3.001773 2.179934 3.193784 4.459781 4.904512 15 S 2.510794 2.510794 3.760769 4.664863 4.664863 16 O 2.995363 2.995362 3.903246 4.595316 4.595316 17 O 3.765662 3.765662 5.047439 6.047647 6.047647 18 H 3.358576 2.179724 2.756328 4.094846 4.811714 19 H 2.179724 3.358576 4.533109 4.811714 4.094846 6 7 8 9 10 6 C 0.000000 7 C 2.564033 0.000000 8 C 3.736322 2.610197 0.000000 9 H 3.917612 4.593763 2.834971 0.000000 10 H 3.417734 5.344211 4.699216 2.487356 0.000000 11 H 2.158335 4.699216 5.344211 4.313907 2.481792 12 H 1.088024 2.834971 4.593763 5.005599 4.313907 13 H 3.193784 1.104846 3.002263 5.119324 5.988927 14 H 4.318359 3.002263 1.104846 3.356033 5.334577 15 S 3.760769 1.792489 1.792489 4.296254 5.652199 16 O 3.903246 2.644738 2.644738 4.420453 5.468759 17 O 5.047439 2.686904 2.686904 5.460192 7.034330 18 H 4.533109 3.628500 1.103891 2.630531 4.809313 19 H 2.756328 1.103891 3.628500 5.461814 5.872750 11 12 13 14 15 11 H 0.000000 12 H 2.487356 0.000000 13 H 5.334577 3.356033 0.000000 14 H 5.988927 5.119324 2.985560 0.000000 15 S 5.652200 4.296254 2.449377 2.449377 0.000000 16 O 5.468759 4.420453 3.594246 3.594246 1.445741 17 O 7.034330 5.460192 2.877610 2.877610 1.441828 18 H 5.872751 5.461814 4.088132 1.745641 2.460217 19 H 4.809313 2.630531 1.745641 4.088132 2.460217 16 17 18 19 16 O 0.000000 17 O 2.483034 0.000000 18 H 2.913416 3.198740 0.000000 19 H 2.913416 3.198740 4.577218 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236468 0.7420549 0.6652412 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6371438048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.874497270357E-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 0.000143369 -0.000009357 0.001870347 2 6 0.000143369 0.000009360 0.001870347 3 6 0.000687047 -0.000052799 0.000090809 4 6 0.001583453 0.000006148 -0.002374385 5 6 0.001583452 -0.000006150 -0.002374384 6 6 0.000687045 0.000052799 0.000090811 7 6 0.000252419 -0.000348347 0.002121121 8 6 0.000252419 0.000348350 0.002121123 9 1 0.000053337 -0.000004654 0.000020429 10 1 0.000175672 -0.000007032 -0.000374184 11 1 0.000175671 0.000007031 -0.000374184 12 1 0.000053336 0.000004654 0.000020429 13 1 0.000082774 -0.000167583 0.000204426 14 1 0.000082774 0.000167584 0.000204426 15 16 -0.002083094 0.000000000 -0.000317426 16 8 -0.004105854 -0.000000002 0.000339085 17 8 0.000179798 -0.000000004 -0.003720965 18 1 0.000026506 -0.000038048 0.000291088 19 1 0.000026506 0.000038048 0.000291088 ------------------------------------------------------------------- Cartesian Forces: Max 0.004105854 RMS 0.001105242 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 = 0.003814651 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 7.56843 # 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 0.685735 -0.713166 -0.458328 2 6 0 0.685735 0.713166 -0.458329 3 6 0 1.833438 1.414676 -0.110241 4 6 0 2.971241 0.697420 0.292938 5 6 0 2.971241 -0.697419 0.292939 6 6 0 1.833438 -1.414676 -0.110240 7 6 0 -0.678401 -1.306535 -0.613183 8 6 0 -0.678401 1.306535 -0.613184 9 1 0 1.840863 2.502685 -0.107619 10 1 0 3.856280 1.240938 0.622246 11 1 0 3.856281 -1.240936 0.622247 12 1 0 1.840864 -2.502684 -0.107617 13 1 0 -0.947561 -1.501652 -1.666899 14 1 0 -0.947561 1.501650 -1.666900 15 16 0 -1.648939 0.000000 0.136350 16 8 0 -1.414966 0.000001 1.563003 17 8 0 -3.009250 0.000000 -0.341999 18 1 0 -0.782300 2.287172 -0.116669 19 1 0 -0.782299 -2.287172 -0.116666 --------------------------------------------------------------------- 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 2.405866 1.404139 0.000000 5 C 2.405866 2.788851 2.432714 1.394839 0.000000 6 C 1.389426 2.442560 2.829353 2.432714 1.404139 7 C 1.495638 2.442138 3.737282 4.261077 3.809457 8 C 2.442138 1.495638 2.563977 3.809457 4.261077 9 H 3.434969 2.158633 1.088037 2.167298 3.417435 10 H 3.877953 3.390951 2.158383 1.089564 2.156146 11 H 3.390951 3.877953 3.417706 2.156146 1.089564 12 H 2.158633 3.434969 3.917369 3.417435 2.167298 13 H 2.179451 3.005614 4.319966 4.902437 4.454746 14 H 3.005614 2.179451 3.188214 4.454746 4.902437 15 S 2.512558 2.512558 3.766838 4.675145 4.675145 16 O 3.001221 3.001221 3.918313 4.619336 4.619336 17 O 3.764977 3.764977 5.050410 6.054404 6.054404 18 H 3.357660 2.179301 2.757421 4.096847 4.812965 19 H 2.179301 3.357660 4.532748 4.812965 4.096847 6 7 8 9 10 6 C 0.000000 7 C 2.563977 0.000000 8 C 3.737282 2.613070 0.000000 9 H 3.917369 4.594828 2.834266 0.000000 10 H 3.417706 5.345955 4.700418 2.487291 0.000000 11 H 2.158383 4.700418 5.345955 4.313851 2.481874 12 H 1.088037 2.834266 4.594828 5.005369 4.313851 13 H 3.188214 1.104914 3.011424 5.122634 5.986558 14 H 4.319966 3.011424 1.104914 3.347945 5.327763 15 S 3.766838 1.791864 1.791864 4.301357 5.664227 16 O 3.918313 2.642981 2.642981 4.433376 5.496452 17 O 5.050410 2.685783 2.685783 5.462780 7.043096 18 H 4.532748 3.629332 1.104070 2.632017 4.812175 19 H 2.757421 1.104070 3.629332 5.461116 5.874519 11 12 13 14 15 11 H 0.000000 12 H 2.487291 0.000000 13 H 5.327763 3.347945 0.000000 14 H 5.986558 5.122634 3.003303 0.000000 15 S 5.664227 4.301357 2.449203 2.449203 0.000000 16 O 5.496452 4.433377 3.592449 3.592449 1.445712 17 O 7.043096 5.462780 2.874174 2.874174 1.441965 18 H 5.874519 5.461116 4.097037 1.745730 2.458910 19 H 4.812175 2.632017 1.745730 4.097037 2.458910 16 17 18 19 16 O 0.000000 17 O 2.484104 0.000000 18 H 2.907355 3.200193 0.000000 19 H 2.907355 3.200193 4.574344 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286885 0.7400245 0.6630255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5339800676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.880159809529E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-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 0.000180170 -0.000005500 0.001758923 2 6 0.000180171 0.000005503 0.001758923 3 6 0.000694467 -0.000052161 0.000043659 4 6 0.001515718 0.000007375 -0.002284524 5 6 0.001515718 -0.000007377 -0.002284524 6 6 0.000694465 0.000052162 0.000043661 7 6 0.000266267 -0.000288787 0.002029997 8 6 0.000266267 0.000288790 0.002029999 9 1 0.000054819 -0.000004552 0.000014000 10 1 0.000165824 -0.000006557 -0.000357128 11 1 0.000165824 0.000006556 -0.000357128 12 1 0.000054819 0.000004552 0.000014000 13 1 0.000077490 -0.000148829 0.000193593 14 1 0.000077490 0.000148829 0.000193593 15 16 -0.001991312 0.000000000 -0.000161334 16 8 -0.004214626 -0.000000002 0.000408689 17 8 0.000242539 -0.000000003 -0.003587505 18 1 0.000026945 -0.000036004 0.000271554 19 1 0.000026945 0.000036004 0.000271554 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214626 RMS 0.001078170 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 = 0.003630776 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.81270 # 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 0.686556 -0.713130 -0.450166 2 6 0 0.686555 0.713130 -0.450167 3 6 0 1.836700 1.414544 -0.110156 4 6 0 2.978388 0.697390 0.282224 5 6 0 2.978388 -0.697389 0.282224 6 6 0 1.836701 -1.414544 -0.110155 7 6 0 -0.677069 -1.307787 -0.603620 8 6 0 -0.677069 1.307787 -0.603621 9 1 0 1.843968 2.502564 -0.106997 10 1 0 3.866590 1.240982 0.602756 11 1 0 3.866590 -1.240980 0.602757 12 1 0 1.843969 -2.502564 -0.106996 13 1 0 -0.943427 -1.509890 -1.656826 14 1 0 -0.943427 1.509888 -1.656827 15 16 0 -1.652394 0.000000 0.136153 16 8 0 -1.430177 0.000001 1.564646 17 8 0 -3.008390 0.000000 -0.354715 18 1 0 -0.780747 2.285692 -0.101344 19 1 0 -0.780746 -2.285692 -0.101341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426259 0.000000 3 C 2.442424 1.389396 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 2.442770 3.738132 4.262372 3.810469 8 C 2.442770 1.495539 2.563970 3.810469 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 2.178921 3.009100 4.321297 4.900268 4.449798 14 H 3.009100 2.178921 3.182827 4.449798 4.900268 15 S 2.514559 2.514559 3.772980 4.685278 4.685278 16 O 3.008085 3.008085 3.934257 4.643964 4.643964 17 O 3.764344 3.764344 5.053281 6.060821 6.060821 18 H 3.356722 2.178900 2.758623 4.098892 4.814248 19 H 2.178900 3.356722 4.532422 4.814248 4.098892 6 7 8 9 10 6 C 0.000000 7 C 2.563970 0.000000 8 C 3.738132 2.615574 0.000000 9 H 3.917116 4.595764 2.833683 0.000000 10 H 3.417676 5.347561 4.701558 2.487235 0.000000 11 H 2.158430 4.701558 5.347561 4.313801 2.481962 12 H 1.088049 2.833683 4.595764 5.005128 4.313801 13 H 3.182827 1.105004 3.019849 5.125557 5.984085 14 H 4.321297 3.019849 1.105004 3.340202 5.321118 15 S 3.772981 1.791321 1.791321 4.306565 5.675997 16 O 3.934258 2.641753 2.641753 4.447161 5.524582 17 O 5.053281 2.684645 2.684645 5.465307 7.051393 18 H 4.532422 3.629893 1.104233 2.633666 4.815071 19 H 2.758623 1.104233 3.629893 5.460454 5.876301 11 12 13 14 15 11 H 0.000000 12 H 2.487235 0.000000 13 H 5.321118 3.340202 0.000000 14 H 5.984085 5.125557 3.019779 0.000000 15 S 5.675997 4.306565 2.448913 2.448913 0.000000 16 O 5.524582 4.447162 3.590902 3.590902 1.445674 17 O 7.051393 5.465307 2.870424 2.870424 1.442109 18 H 5.876301 5.460454 4.105171 1.745813 2.457755 19 H 4.815071 2.633666 1.745813 4.105171 2.457755 16 17 18 19 16 O 0.000000 17 O 2.484896 0.000000 18 H 2.902011 3.201715 0.000000 19 H 2.902011 3.201715 4.571384 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334112 0.7379469 0.6608304 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4263381456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.885658244922E-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=3.75D-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 0.000204128 -0.000002632 0.001663928 2 6 0.000204128 0.000002634 0.001663928 3 6 0.000691931 -0.000051302 0.000003750 4 6 0.001446256 0.000008338 -0.002201519 5 6 0.001446255 -0.000008340 -0.002201517 6 6 0.000691930 0.000051303 0.000003752 7 6 0.000273640 -0.000248748 0.001960893 8 6 0.000273640 0.000248751 0.001960894 9 1 0.000055349 -0.000004438 0.000008348 10 1 0.000156365 -0.000006143 -0.000341595 11 1 0.000156365 0.000006143 -0.000341595 12 1 0.000055349 0.000004438 0.000008348 13 1 0.000072722 -0.000136115 0.000186178 14 1 0.000072722 0.000136116 0.000186178 15 16 -0.001901865 0.000000000 -0.000048563 16 8 -0.004257013 -0.000000002 0.000444582 17 8 0.000303106 -0.000000003 -0.003471490 18 1 0.000027495 -0.000034908 0.000257750 19 1 0.000027495 0.000034908 0.000257750 ------------------------------------------------------------------- Cartesian Forces: Max 0.004257013 RMS 0.001051722 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 = 0.003529152 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.05699 # 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 0.687495 -0.713083 -0.442204 2 6 0 0.687495 0.713082 -0.442204 3 6 0 1.840030 1.414409 -0.110246 4 6 0 2.985397 0.697366 0.271593 5 6 0 2.985397 -0.697365 0.271593 6 6 0 1.840031 -1.414409 -0.110245 7 6 0 -0.675675 -1.308917 -0.594089 8 6 0 -0.675675 1.308917 -0.594090 9 1 0 1.847177 2.502440 -0.106662 10 1 0 3.876600 1.241028 0.583542 11 1 0 3.876600 -1.241027 0.583543 12 1 0 1.847177 -2.502440 -0.106660 13 1 0 -0.939421 -1.517740 -1.646750 14 1 0 -0.939421 1.517738 -1.646752 15 16 0 -1.655783 0.000000 0.136123 16 8 0 -1.445890 0.000001 1.566435 17 8 0 -3.007292 0.000000 -0.367395 18 1 0 -0.779116 2.284161 -0.086290 19 1 0 -0.779116 -2.284162 -0.086288 --------------------------------------------------------------------- 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 1.404214 7 C 1.495433 2.443314 3.738902 4.263570 3.811411 8 C 2.443314 1.495433 2.563983 3.811411 4.263570 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 3.012367 4.322464 4.898054 4.444913 14 H 3.012367 2.178362 3.177558 4.444913 4.898054 15 S 2.516724 2.516724 3.779149 4.695234 4.695234 16 O 3.015700 3.015700 3.950833 4.668965 4.668965 17 O 3.763713 3.763713 5.056008 6.066873 6.066873 18 H 3.355756 2.178511 2.759886 4.100922 4.815511 19 H 2.178511 3.355756 4.532100 4.815511 4.100922 6 7 8 9 10 6 C 0.000000 7 C 2.563983 0.000000 8 C 3.738902 2.617834 0.000000 9 H 3.916857 4.596609 2.833172 0.000000 10 H 3.417645 5.349041 4.702620 2.487188 0.000000 11 H 2.158476 4.702620 5.349041 4.313756 2.482054 12 H 1.088061 2.833172 4.596609 5.004880 4.313756 13 H 3.177558 1.105108 3.027812 5.128240 5.981560 14 H 4.322463 3.027811 1.105108 3.332663 5.314587 15 S 3.779149 1.790834 1.790834 4.311830 5.687495 16 O 3.950833 2.640902 2.640902 4.461585 5.552938 17 O 5.056008 2.683485 2.683485 5.467729 7.059207 18 H 4.532100 3.630258 1.104384 2.635427 4.817935 19 H 2.759887 1.104384 3.630258 5.459797 5.878037 11 12 13 14 15 11 H 0.000000 12 H 2.487188 0.000000 13 H 5.314587 3.332663 0.000000 14 H 5.981560 5.128240 3.035478 0.000000 15 S 5.687495 4.311830 2.448540 2.448540 0.000000 16 O 5.552938 4.461586 3.589514 3.589514 1.445630 17 O 7.059207 5.467729 2.866422 2.866422 1.442258 18 H 5.878038 5.459797 4.112808 1.745893 2.456706 19 H 4.817935 2.635427 1.745893 4.112808 2.456706 16 17 18 19 16 O 0.000000 17 O 2.485494 0.000000 18 H 2.897150 3.203308 0.000000 19 H 2.897150 3.203308 4.568323 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378620 0.7358518 0.6586657 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3162263530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.891002971659E-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 0.000219093 -0.000000528 0.001581211 2 6 0.000219093 0.000000530 0.001581210 3 6 0.000682251 -0.000050384 -0.000029327 4 6 0.001376926 0.000009094 -0.002124436 5 6 0.001376925 -0.000009096 -0.002124435 6 6 0.000682249 0.000050385 -0.000029326 7 6 0.000276481 -0.000221824 0.001906130 8 6 0.000276481 0.000221827 0.001906131 9 1 0.000055142 -0.000004325 0.000003572 10 1 0.000147309 -0.000005794 -0.000327406 11 1 0.000147309 0.000005794 -0.000327406 12 1 0.000055142 0.000004326 0.000003573 13 1 0.000068403 -0.000127462 0.000181015 14 1 0.000068403 0.000127462 0.000181015 15 16 -0.001815276 0.000000000 0.000032722 16 8 -0.004252636 -0.000000002 0.000456954 17 8 0.000360624 -0.000000002 -0.003366700 18 1 0.000028039 -0.000034456 0.000247752 19 1 0.000028039 0.000034457 0.000247752 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252636 RMS 0.001025324 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 = 0.003483992 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30129 # 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 0.688520 -0.713027 -0.434408 2 6 0 0.688520 0.713027 -0.434409 3 6 0 1.843397 1.414272 -0.110488 4 6 0 2.992255 0.697348 0.261036 5 6 0 2.992255 -0.697347 0.261037 6 6 0 1.843397 -1.414271 -0.110487 7 6 0 -0.674236 -1.309970 -0.584542 8 6 0 -0.674236 1.309969 -0.584543 9 1 0 1.850450 2.502313 -0.106578 10 1 0 3.886312 1.241075 0.564573 11 1 0 3.886312 -1.241074 0.564574 12 1 0 1.850451 -2.502313 -0.106577 13 1 0 -0.935538 -1.525373 -1.636607 14 1 0 -0.935538 1.525372 -1.636609 15 16 0 -1.659106 0.000000 0.136221 16 8 0 -1.461966 0.000001 1.568299 17 8 0 -3.005956 0.000000 -0.380055 18 1 0 -0.777411 2.282574 -0.071343 19 1 0 -0.777410 -2.282574 -0.071341 --------------------------------------------------------------------- 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 2.432455 1.394695 0.000000 6 C 1.389392 2.442143 2.828543 2.432455 1.404238 7 C 1.495321 2.443800 3.739612 4.264679 3.812279 8 C 2.443800 1.495321 2.563998 3.812279 4.264679 9 H 3.434526 2.158495 1.088072 2.167201 3.417117 10 H 3.878447 3.391559 2.158520 1.089546 2.156143 11 H 3.391559 3.878447 3.417612 2.156143 1.089546 12 H 2.158495 3.434526 3.916593 3.417117 2.167201 13 H 2.177786 3.015507 4.323544 4.895825 4.440072 14 H 3.015507 2.177786 3.172360 4.440072 4.895825 15 S 2.519002 2.519002 3.785308 4.705001 4.705001 16 O 3.023878 3.023878 3.967860 4.694179 4.694179 17 O 3.763046 3.763046 5.058562 6.072547 6.072547 18 H 3.354757 2.178129 2.761180 4.102901 4.816719 19 H 2.178129 3.354757 4.531758 4.816719 4.102901 6 7 8 9 10 6 C 0.000000 7 C 2.563998 0.000000 8 C 3.739612 2.619939 0.000000 9 H 3.916593 4.597390 2.832698 0.000000 10 H 3.417612 5.350411 4.703596 2.487147 0.000000 11 H 2.158520 4.703596 5.350411 4.313714 2.482148 12 H 1.088072 2.832698 4.597390 5.004627 4.313714 13 H 3.172360 1.105223 3.035504 5.130788 5.979019 14 H 4.323544 3.035504 1.105223 3.325228 5.308132 15 S 3.785308 1.790388 1.790388 4.317118 5.698720 16 O 3.967860 2.640316 2.640316 4.476482 5.581381 17 O 5.058563 2.682303 2.682303 5.470013 7.066537 18 H 4.531758 3.630480 1.104527 2.637268 4.820728 19 H 2.761180 1.104527 3.630480 5.459125 5.879693 11 12 13 14 15 11 H 0.000000 12 H 2.487147 0.000000 13 H 5.308132 3.325228 0.000000 14 H 5.979019 5.130788 3.050745 0.000000 15 S 5.698720 4.317118 2.448108 2.448108 0.000000 16 O 5.581381 4.476482 3.588219 3.588219 1.445584 17 O 7.066537 5.470014 2.862222 2.862222 1.442410 18 H 5.879693 5.459125 4.120136 1.745971 2.455731 19 H 4.820728 2.637268 1.745971 4.120135 2.455731 16 17 18 19 16 O 0.000000 17 O 2.485958 0.000000 18 H 2.892609 3.204975 0.000000 19 H 2.892609 3.204975 4.565148 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420785 0.7337593 0.6565373 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2050474253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.896200206222E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-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 0.000227781 0.000000982 0.001507860 2 6 0.000227781 -0.000000980 0.001507861 3 6 0.000667545 -0.000049460 -0.000056318 4 6 0.001308839 0.000009690 -0.002052386 5 6 0.001308838 -0.000009691 -0.002052385 6 6 0.000667544 0.000049460 -0.000056317 7 6 0.000276164 -0.000203577 0.001860429 8 6 0.000276164 0.000203580 0.001860430 9 1 0.000054383 -0.000004221 -0.000000363 10 1 0.000138668 -0.000005504 -0.000314379 11 1 0.000138668 0.000005504 -0.000314378 12 1 0.000054382 0.000004221 -0.000000363 13 1 0.000064476 -0.000121471 0.000177295 14 1 0.000064476 0.000121472 0.000177295 15 16 -0.001731736 0.000000000 0.000091149 16 8 -0.004215639 -0.000000001 0.000453081 17 8 0.000414647 -0.000000002 -0.003268933 18 1 0.000028509 -0.000034437 0.000240210 19 1 0.000028509 0.000034437 0.000240210 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215639 RMS 0.000998827 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 = 0.003479545 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54559 # 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 0.689609 -0.712965 -0.426753 2 6 0 0.689608 0.712964 -0.426754 3 6 0 1.846777 1.414132 -0.110861 4 6 0 2.998957 0.697334 0.250543 5 6 0 2.998958 -0.697333 0.250543 6 6 0 1.846777 -1.414132 -0.110860 7 6 0 -0.672764 -1.310975 -0.574949 8 6 0 -0.672764 1.310974 -0.574950 9 1 0 1.853761 2.502185 -0.106711 10 1 0 3.895734 1.241122 0.545816 11 1 0 3.895734 -1.241121 0.545817 12 1 0 1.853762 -2.502184 -0.106709 13 1 0 -0.931771 -1.532909 -1.626351 14 1 0 -0.931771 1.532907 -1.626353 15 16 0 -1.662360 0.000000 0.136416 16 8 0 -1.478307 0.000001 1.570187 17 8 0 -3.004382 0.000000 -0.392704 18 1 0 -0.775632 2.280922 -0.056392 19 1 0 -0.775632 -2.280922 -0.056390 --------------------------------------------------------------------- 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 2.828264 2.432369 1.404255 7 C 1.495205 2.444248 3.740277 4.265710 3.813074 8 C 2.444248 1.495205 2.564002 3.813074 4.265710 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 2.177204 3.018585 4.324591 4.893602 4.435262 14 H 3.018585 2.177204 3.167199 4.435262 4.893602 15 S 2.521356 2.521356 3.791432 4.714571 4.714571 16 O 3.032482 3.032482 3.985207 4.719495 4.719495 17 O 3.762319 3.762319 5.060923 6.077839 6.077839 18 H 3.353723 2.177749 2.762484 4.104813 4.817857 19 H 2.177749 3.353723 4.531382 4.817857 4.104813 6 7 8 9 10 6 C 0.000000 7 C 2.564002 0.000000 8 C 3.740277 2.621949 0.000000 9 H 3.916325 4.598126 2.832236 0.000000 10 H 3.417576 5.351681 4.704485 2.487112 0.000000 11 H 2.158561 4.704485 5.351681 4.313674 2.482243 12 H 1.088083 2.832236 4.598126 5.004369 4.313674 13 H 3.167199 1.105345 3.043058 5.133272 5.976485 14 H 4.324591 3.043058 1.105345 3.317831 5.301723 15 S 3.791432 1.789970 1.789970 4.322401 5.709676 16 O 3.985207 2.639917 2.639917 4.491725 5.609816 17 O 5.060923 2.681102 2.681102 5.472136 7.073387 18 H 4.531382 3.630593 1.104665 2.639166 4.823433 19 H 2.762485 1.104665 3.630593 5.458420 5.881251 11 12 13 14 15 11 H 0.000000 12 H 2.487112 0.000000 13 H 5.301723 3.317831 0.000000 14 H 5.976485 5.133272 3.065816 0.000000 15 S 5.709676 4.322401 2.447635 2.447635 0.000000 16 O 5.609817 4.491725 3.586972 3.586972 1.445536 17 O 7.073387 5.472136 2.857868 2.857868 1.442564 18 H 5.881251 5.458420 4.127283 1.746048 2.454805 19 H 4.823432 2.639166 1.746048 4.127283 2.454805 16 17 18 19 16 O 0.000000 17 O 2.486331 0.000000 18 H 2.888272 3.206718 0.000000 19 H 2.888272 3.206718 4.561845 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460902 0.7316830 0.6544487 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0937767905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.901254077139E-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 0.000232080 0.000002050 0.001441795 2 6 0.000232081 -0.000002048 0.001441794 3 6 0.000649408 -0.000048544 -0.000078062 4 6 0.001242632 0.000010175 -0.001984582 5 6 0.001242632 -0.000010176 -0.001984582 6 6 0.000649407 0.000048545 -0.000078060 7 6 0.000273649 -0.000190972 0.001820244 8 6 0.000273649 0.000190975 0.001820245 9 1 0.000053221 -0.000004125 -0.000003546 10 1 0.000130436 -0.000005263 -0.000302340 11 1 0.000130436 0.000005263 -0.000302340 12 1 0.000053220 0.000004125 -0.000003546 13 1 0.000060896 -0.000117186 0.000174475 14 1 0.000060896 0.000117186 0.000174475 15 16 -0.001651300 0.000000000 0.000132977 16 8 -0.004156050 -0.000000001 0.000438105 17 8 0.000464968 -0.000000002 -0.003175457 18 1 0.000028871 -0.000034705 0.000234202 19 1 0.000028871 0.000034705 0.000234202 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156050 RMS 0.000972261 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 = 0.003506290 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.78989 # 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 -0.712896 -0.419216 2 6 0 0.690743 0.712896 -0.419216 3 6 0 1.850153 1.413992 -0.111348 4 6 0 3.005501 0.697324 0.240103 5 6 0 3.005501 -0.697323 0.240103 6 6 0 1.850153 -1.413992 -0.111347 7 6 0 -0.671268 -1.311952 -0.565289 8 6 0 -0.671268 1.311951 -0.565290 9 1 0 1.857086 2.502054 -0.107028 10 1 0 3.904875 1.241170 0.527241 11 1 0 3.904876 -1.241169 0.527242 12 1 0 1.857086 -2.502054 -0.107027 13 1 0 -0.928112 -1.540426 -1.615954 14 1 0 -0.928112 1.540424 -1.615955 15 16 0 -1.665547 0.000000 0.136685 16 8 0 -1.494843 0.000001 1.572060 17 8 0 -3.002572 0.000000 -0.405348 18 1 0 -0.773786 2.279201 -0.041362 19 1 0 -0.773786 -2.279201 -0.041360 --------------------------------------------------------------------- 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 2.827983 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 3.878763 3.391976 2.158599 1.089537 2.156172 11 H 3.391976 3.878763 3.417537 2.156172 1.089537 12 H 2.158449 3.434199 3.916054 3.416925 2.167120 13 H 2.176621 3.021644 4.325642 4.891399 4.430472 14 H 3.021644 2.176621 3.162054 4.430472 4.891399 15 S 2.523758 2.523758 3.797504 4.723944 4.723944 16 O 3.041412 3.041412 4.002778 4.744836 4.744836 17 O 3.761514 3.761514 5.063077 6.082747 6.082747 18 H 3.352651 2.177368 2.763791 4.106650 4.818914 19 H 2.177368 3.352651 4.530963 4.818914 4.106650 6 7 8 9 10 6 C 0.000000 7 C 2.563989 0.000000 8 C 3.740908 2.623903 0.000000 9 H 3.916054 4.598828 2.831770 0.000000 10 H 3.417537 5.352863 4.705287 2.487080 0.000000 11 H 2.158599 4.705287 5.352863 4.313636 2.482338 12 H 1.088093 2.831770 4.598828 5.004109 4.313636 13 H 3.162054 1.105471 3.050560 5.135740 5.973970 14 H 4.325642 3.050560 1.105471 3.310426 5.295338 15 S 3.797505 1.789575 1.789575 4.327657 5.720371 16 O 4.002778 2.639650 2.639650 4.507221 5.638183 17 O 5.063077 2.679884 2.679884 5.474079 7.079764 18 H 4.530963 3.630618 1.104800 2.641110 4.826043 19 H 2.763791 1.104800 3.630618 5.457674 5.882702 11 12 13 14 15 11 H 0.000000 12 H 2.487080 0.000000 13 H 5.295338 3.310426 0.000000 14 H 5.973970 5.135740 3.080850 0.000000 15 S 5.720371 4.327657 2.447135 2.447134 0.000000 16 O 5.638183 4.507221 3.585740 3.585740 1.445489 17 O 7.079764 5.474080 2.853395 2.853395 1.442718 18 H 5.882702 5.457674 4.134333 1.746125 2.453915 19 H 4.826043 2.641110 1.746125 4.134333 2.453915 16 17 18 19 16 O 0.000000 17 O 2.486642 0.000000 18 H 2.884061 3.208540 0.000000 19 H 2.884061 3.208540 4.558402 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499204 0.7296318 0.6524018 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9830907916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.906167662363E-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=1.41D-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 0.000233322 0.000002764 0.001381495 2 6 0.000233322 -0.000002762 0.001381495 3 6 0.000628977 -0.000047637 -0.000095385 4 6 0.001178658 0.000010558 -0.001920341 5 6 0.001178657 -0.000010559 -0.001920340 6 6 0.000628976 0.000047637 -0.000095384 7 6 0.000269615 -0.000181967 0.001783250 8 6 0.000269615 0.000181969 0.001783251 9 1 0.000051773 -0.000004035 -0.000006084 10 1 0.000122600 -0.000005065 -0.000291138 11 1 0.000122600 0.000005065 -0.000291137 12 1 0.000051773 0.000004035 -0.000006084 13 1 0.000057622 -0.000113958 0.000172189 14 1 0.000057622 0.000113958 0.000172189 15 16 -0.001573945 0.000000000 0.000162720 16 8 -0.004080928 -0.000000001 0.000415648 17 8 0.000511519 -0.000000002 -0.003084564 18 1 0.000029111 -0.000035157 0.000229109 19 1 0.000029111 0.000035157 0.000229109 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080928 RMS 0.000945705 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 = 0.003555863 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03419 # 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 0.691913 -0.712824 -0.411779 2 6 0 0.691912 0.712824 -0.411780 3 6 0 1.853512 1.413850 -0.111932 4 6 0 3.011887 0.697317 0.229706 5 6 0 3.011887 -0.697316 0.229706 6 6 0 1.853512 -1.413850 -0.111931 7 6 0 -0.669754 -1.312915 -0.555550 8 6 0 -0.669754 1.312914 -0.555551 9 1 0 1.860407 2.501923 -0.107502 10 1 0 3.913746 1.241217 0.508820 11 1 0 3.913746 -1.241216 0.508820 12 1 0 1.860408 -2.501923 -0.107501 13 1 0 -0.924552 -1.547976 -1.605396 14 1 0 -0.924552 1.547974 -1.605397 15 16 0 -1.668668 0.000000 0.137013 16 8 0 -1.511523 0.000001 1.573889 17 8 0 -3.000529 -0.000001 -0.417987 18 1 0 -0.771878 2.277405 -0.026207 19 1 0 -0.771877 -2.277405 -0.026205 --------------------------------------------------------------------- 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 2.789675 2.407079 1.404268 0.000000 5 C 2.407079 2.789675 2.432195 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 3.814456 8 C 2.445081 1.494963 2.563954 3.814456 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 2.176041 3.024713 4.326718 4.889222 4.425695 14 H 3.024713 2.176041 3.156908 4.425695 4.889222 15 S 2.526189 2.526189 3.803511 4.733122 4.733122 16 O 3.050594 3.050594 4.020500 4.770148 4.770148 17 O 3.760622 3.760622 5.065013 6.087274 6.087274 18 H 3.351540 2.176985 2.765094 4.108412 4.819890 19 H 2.176985 3.351540 4.530495 4.819890 4.108412 6 7 8 9 10 6 C 0.000000 7 C 2.563954 0.000000 8 C 3.741512 2.625829 0.000000 9 H 3.915782 4.599505 2.831291 0.000000 10 H 3.417495 5.353965 4.706007 2.487053 0.000000 11 H 2.158634 4.706007 5.353965 4.313600 2.482433 12 H 1.088104 2.831291 4.599506 5.003846 4.313600 13 H 3.156908 1.105600 3.058069 5.138226 5.971485 14 H 4.326718 3.058069 1.105600 3.302985 5.288964 15 S 3.803511 1.789195 1.789195 4.332872 5.730812 16 O 4.020500 2.639476 2.639476 4.522898 5.666439 17 O 5.065013 2.678653 2.678653 5.475831 7.085675 18 H 4.530495 3.630569 1.104933 2.643093 4.828562 19 H 2.765094 1.104933 3.630569 5.456878 5.884048 11 12 13 14 15 11 H 0.000000 12 H 2.487053 0.000000 13 H 5.288964 3.302985 0.000000 14 H 5.971485 5.138226 3.095949 0.000000 15 S 5.730812 4.332872 2.446615 2.446615 0.000000 16 O 5.666439 4.522898 3.584497 3.584497 1.445444 17 O 7.085675 5.475831 2.848832 2.848832 1.442872 18 H 5.884048 5.456878 4.141339 1.746202 2.453049 19 H 4.828562 2.643093 1.746202 4.141339 2.453049 16 17 18 19 16 O 0.000000 17 O 2.486908 0.000000 18 H 2.879923 3.210445 0.000000 19 H 2.879923 3.210445 4.554811 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535871 0.7276117 0.6503978 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8734568042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.910943502226E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-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 0.000232423 0.000003212 0.001325828 2 6 0.000232423 -0.000003211 0.001325827 3 6 0.000607101 -0.000046738 -0.000109028 4 6 0.001117068 0.000010867 -0.001859096 5 6 0.001117068 -0.000010869 -0.001859096 6 6 0.000607100 0.000046738 -0.000109027 7 6 0.000264527 -0.000175202 0.001747955 8 6 0.000264527 0.000175204 0.001747956 9 1 0.000050132 -0.000003951 -0.000008082 10 1 0.000115142 -0.000004900 -0.000280638 11 1 0.000115142 0.000004900 -0.000280638 12 1 0.000050132 0.000003951 -0.000008082 13 1 0.000054619 -0.000111359 0.000170201 14 1 0.000054619 0.000111359 0.000170201 15 16 -0.001499607 0.000000000 0.000183629 16 8 -0.003995214 -0.000000001 0.000388254 17 8 0.000554342 -0.000000002 -0.002995222 18 1 0.000029228 -0.000035726 0.000224529 19 1 0.000029228 0.000035726 0.000224529 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995214 RMS 0.000919250 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 = 0.003627800 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.27850 # 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 0.693107 -0.712748 -0.404429 2 6 0 0.693107 0.712748 -0.404430 3 6 0 1.856845 1.413708 -0.112600 4 6 0 3.018117 0.697313 0.219345 5 6 0 3.018117 -0.697312 0.219345 6 6 0 1.856845 -1.413708 -0.112599 7 6 0 -0.668226 -1.313872 -0.545725 8 6 0 -0.668227 1.313871 -0.545726 9 1 0 1.863713 2.501791 -0.108109 10 1 0 3.922356 1.241264 0.490530 11 1 0 3.922356 -1.241262 0.490531 12 1 0 1.863714 -2.501791 -0.108107 13 1 0 -0.921084 -1.555590 -1.594666 14 1 0 -0.921085 1.555588 -1.594667 15 16 0 -1.671723 0.000000 0.137386 16 8 0 -1.528309 0.000001 1.575655 17 8 0 -2.998255 -0.000001 -0.430621 18 1 0 -0.769912 2.275531 -0.010898 19 1 0 -0.769912 -2.275531 -0.010896 --------------------------------------------------------------------- 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 2.789810 2.407281 1.404265 0.000000 5 C 2.407281 2.789810 2.432108 1.394625 0.000000 6 C 1.389531 2.441571 2.827416 2.432108 1.404265 7 C 1.494839 2.445482 3.742095 4.268410 3.815050 8 C 2.445482 1.494839 2.563894 3.815050 4.268410 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 3.915507 3.416744 2.167029 13 H 2.175468 3.027810 4.327834 4.887076 4.420926 14 H 3.027810 2.175468 3.151753 4.420926 4.887076 15 S 2.528635 2.528635 3.809443 4.742105 4.742105 16 O 3.059973 3.059973 4.038321 4.795395 4.795395 17 O 3.759635 3.759635 5.066726 6.091423 6.091423 18 H 3.350389 2.176599 2.766394 4.110103 4.820786 19 H 2.176599 3.350389 4.529976 4.820785 4.110103 6 7 8 9 10 6 C 0.000000 7 C 2.563894 0.000000 8 C 3.742095 2.627742 0.000000 9 H 3.915507 4.600164 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 4.600164 5.003582 4.313564 13 H 3.151753 1.105731 3.065619 5.140748 5.969032 14 H 4.327833 3.065619 1.105731 3.295490 5.282591 15 S 3.809443 1.788828 1.788828 4.338033 5.741007 16 O 4.038322 2.639366 2.639366 4.538704 5.694557 17 O 5.066726 2.677413 2.677413 5.477382 7.091129 18 H 4.529976 3.630453 1.105066 2.645113 4.830995 19 H 2.766394 1.105066 3.630453 5.456027 5.885291 11 12 13 14 15 11 H 0.000000 12 H 2.487028 0.000000 13 H 5.282591 3.295490 0.000000 14 H 5.969032 5.140748 3.111179 0.000000 15 S 5.741007 4.338034 2.446083 2.446083 0.000000 16 O 5.694557 4.538704 3.583227 3.583227 1.445401 17 O 7.091129 5.477382 2.844204 2.844204 1.443025 18 H 5.885291 5.456027 4.148332 1.746280 2.452202 19 H 4.830995 2.645114 1.746280 4.148332 2.452202 16 17 18 19 16 O 0.000000 17 O 2.487144 0.000000 18 H 2.875822 3.212433 0.000000 19 H 2.875822 3.212433 4.551062 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571050 0.7256265 0.6484370 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7651970722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.915583854472E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-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 0.000230025 0.000003456 0.001273934 2 6 0.000230025 -0.000003454 0.001273934 3 6 0.000584382 -0.000045845 -0.000119644 4 6 0.001057905 0.000011114 -0.001800378 5 6 0.001057904 -0.000011115 -0.001800376 6 6 0.000584381 0.000045845 -0.000119643 7 6 0.000258717 -0.000169790 0.001713438 8 6 0.000258717 0.000169793 0.001713439 9 1 0.000048361 -0.000003871 -0.000009635 10 1 0.000108041 -0.000004763 -0.000270729 11 1 0.000108041 0.000004763 -0.000270729 12 1 0.000048361 0.000003871 -0.000009635 13 1 0.000051852 -0.000109110 0.000168357 14 1 0.000051852 0.000109110 0.000168357 15 16 -0.001428190 0.000000000 0.000198039 16 8 -0.003902364 -0.000000001 0.000357723 17 8 0.000593529 -0.000000001 -0.002906856 18 1 0.000029231 -0.000036363 0.000220203 19 1 0.000029231 0.000036363 0.000220203 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902364 RMS 0.000892970 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 = 0.003716969 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52280 # 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 0.694321 -0.712670 -0.397154 2 6 0 0.694321 0.712669 -0.397155 3 6 0 1.860145 1.413565 -0.113341 4 6 0 3.024192 0.697312 0.209013 5 6 0 3.024192 -0.697311 0.209014 6 6 0 1.860145 -1.413565 -0.113340 7 6 0 -0.666689 -1.314827 -0.535811 8 6 0 -0.666689 1.314827 -0.535812 9 1 0 1.866992 2.501658 -0.108828 10 1 0 3.930714 1.241310 0.472353 11 1 0 3.930714 -1.241309 0.472354 12 1 0 1.866993 -2.501658 -0.108826 13 1 0 -0.917701 -1.563289 -1.583758 14 1 0 -0.917701 1.563287 -1.583760 15 16 0 -1.674713 0.000000 0.137796 16 8 0 -1.545176 0.000001 1.577340 17 8 0 -2.995754 -0.000001 -0.443247 18 1 0 -0.767895 2.273574 0.004580 19 1 0 -0.767894 -2.273574 0.004582 --------------------------------------------------------------------- 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 4.269200 3.815586 8 C 2.445877 1.494713 2.563810 3.815586 4.269200 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 3.030945 4.328997 4.884963 4.416160 14 H 3.030945 2.174902 3.146582 4.416160 4.884963 15 S 2.531085 2.531085 3.815293 4.750898 4.750898 16 O 3.069507 3.069507 4.056202 4.820548 4.820548 17 O 3.758547 3.758547 5.068211 6.095198 6.095198 18 H 3.349197 2.176210 2.767691 4.111729 4.821605 19 H 2.176210 3.349197 4.529403 4.821605 4.111729 6 7 8 9 10 6 C 0.000000 7 C 2.563810 0.000000 8 C 3.742659 2.629654 0.000000 9 H 3.915232 4.600806 2.830270 0.000000 10 H 3.417404 5.355963 4.707219 2.487005 0.000000 11 H 2.158695 4.707219 5.355963 4.313528 2.482618 12 H 1.088124 2.830270 4.600806 5.003317 4.313528 13 H 3.146582 1.105864 3.073231 5.143319 5.966615 14 H 4.328997 3.073231 1.105864 3.287930 5.276210 15 S 3.815293 1.788471 1.788471 4.343132 5.750964 16 O 4.056202 2.639302 2.639302 4.554596 5.722518 17 O 5.068211 2.676169 2.676169 5.478726 7.096135 18 H 4.529404 3.630274 1.105198 2.647171 4.833353 19 H 2.767691 1.105198 3.630274 5.455120 5.886437 11 12 13 14 15 11 H 0.000000 12 H 2.487005 0.000000 13 H 5.276210 3.287930 0.000000 14 H 5.966615 5.143319 3.126577 0.000000 15 S 5.750964 4.343132 2.445545 2.445545 0.000000 16 O 5.722518 4.554597 3.581919 3.581919 1.445361 17 O 7.096135 5.478726 2.839532 2.839532 1.443177 18 H 5.886437 5.455120 4.155332 1.746360 2.451368 19 H 4.833353 2.647171 1.746360 4.155332 2.451368 16 17 18 19 16 O 0.000000 17 O 2.487359 0.000000 18 H 2.871738 3.214506 0.000000 19 H 2.871738 3.214506 4.547149 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604854 0.7236788 0.6465195 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6585328341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.920090824603E-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 0.000226560 0.000003559 0.001225152 2 6 0.000226560 -0.000003558 0.001225151 3 6 0.000561273 -0.000044961 -0.000127776 4 6 0.001001122 0.000011331 -0.001743802 5 6 0.001001122 -0.000011333 -0.001743803 6 6 0.000561272 0.000044961 -0.000127774 7 6 0.000252415 -0.000165156 0.001679145 8 6 0.000252415 0.000165158 0.001679146 9 1 0.000046513 -0.000003794 -0.000010826 10 1 0.000101275 -0.000004648 -0.000261319 11 1 0.000101276 0.000004648 -0.000261319 12 1 0.000046513 0.000003794 -0.000010826 13 1 0.000049291 -0.000107035 0.000166562 14 1 0.000049291 0.000107035 0.000166562 15 16 -0.001359584 0.000000000 0.000207632 16 8 -0.003804793 -0.000000001 0.000325323 17 8 0.000629221 -0.000000001 -0.002819175 18 1 0.000029128 -0.000037033 0.000215973 19 1 0.000029128 0.000037034 0.000215973 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804793 RMS 0.000866928 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 = 0.003821662 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.76710 # 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 0.695549 -0.712589 -0.389945 2 6 0 0.695549 0.712589 -0.389945 3 6 0 1.863406 1.413423 -0.114146 4 6 0 3.030115 0.697312 0.198705 5 6 0 3.030115 -0.697311 0.198706 6 6 0 1.863407 -1.413422 -0.114145 7 6 0 -0.665144 -1.315784 -0.525805 8 6 0 -0.665144 1.315784 -0.525806 9 1 0 1.870238 2.501526 -0.109643 10 1 0 3.938827 1.241355 0.454272 11 1 0 3.938828 -1.241354 0.454272 12 1 0 1.870238 -2.501526 -0.109641 13 1 0 -0.914396 -1.571083 -1.572669 14 1 0 -0.914396 1.571082 -1.572671 15 16 0 -1.677640 0.000000 0.138235 16 8 0 -1.562102 0.000001 1.578933 17 8 0 -2.993027 -0.000001 -0.455862 18 1 0 -0.765830 2.271532 0.020236 19 1 0 -0.765830 -2.271532 0.020238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425177 0.000000 3 C 2.441286 1.389649 0.000000 4 C 2.790077 2.407684 1.404243 0.000000 5 C 2.407684 2.790077 2.431930 1.394624 0.000000 6 C 1.389649 2.441286 2.826845 2.431930 1.404243 7 C 1.494587 2.446271 3.743207 4.269943 3.816067 8 C 2.446271 1.494587 2.563702 3.816067 4.269943 9 H 3.433511 2.158416 1.088134 2.166929 3.416570 10 H 3.879362 3.392809 2.158721 1.089521 2.156270 11 H 3.392809 3.879362 3.417355 2.156270 1.089521 12 H 2.158416 3.433511 3.914957 3.416570 2.166929 13 H 2.174345 3.034126 4.330214 4.882884 4.411396 14 H 3.034126 2.174345 3.141391 4.411397 4.882884 15 S 2.533532 2.533532 3.821056 4.759502 4.759502 16 O 3.079165 3.079165 4.074112 4.845589 4.845589 17 O 3.757356 3.757356 5.069466 6.098602 6.098602 18 H 3.347963 2.175818 2.768988 4.113298 4.822353 19 H 2.175818 3.347963 4.528778 4.822353 4.113298 6 7 8 9 10 6 C 0.000000 7 C 2.563702 0.000000 8 C 3.743207 2.631568 0.000000 9 H 3.914957 4.601436 2.829724 0.000000 10 H 3.417355 5.356871 4.707722 2.486984 0.000000 11 H 2.158721 4.707722 5.356871 4.313492 2.482709 12 H 1.088134 2.829724 4.601436 5.003051 4.313492 13 H 3.141391 1.105997 3.080917 5.145948 5.964233 14 H 4.330214 3.080917 1.105997 3.280300 5.269819 15 S 3.821056 1.788123 1.788123 4.348162 5.760690 16 O 4.074112 2.639270 2.639270 4.570544 5.750309 17 O 5.069466 2.674924 2.674924 5.479859 7.100698 18 H 4.528778 3.630033 1.105330 2.649268 4.835644 19 H 2.768988 1.105330 3.630033 5.454155 5.887492 11 12 13 14 15 11 H 0.000000 12 H 2.486984 0.000000 13 H 5.269819 3.280299 0.000000 14 H 5.964233 5.145948 3.142165 0.000000 15 S 5.760690 4.348162 2.445002 2.445002 0.000000 16 O 5.750309 4.570545 3.580562 3.580562 1.445324 17 O 7.100698 5.479859 2.834831 2.834831 1.443327 18 H 5.887492 5.454155 4.162345 1.746441 2.450547 19 H 4.835644 2.649268 1.746441 4.162345 2.450547 16 17 18 19 16 O 0.000000 17 O 2.487556 0.000000 18 H 2.867654 3.216665 0.000000 19 H 2.867654 3.216665 4.543064 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637378 0.7217699 0.6446451 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5536158955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.924466434102E-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 0.000222394 0.000003463 0.001178972 2 6 0.000222394 -0.000003462 0.001178973 3 6 0.000537972 -0.000044082 -0.000133903 4 6 0.000946709 0.000011429 -0.001689059 5 6 0.000946708 -0.000011430 -0.001689057 6 6 0.000537972 0.000044082 -0.000133903 7 6 0.000245777 -0.000160940 0.001644768 8 6 0.000245777 0.000160941 0.001644769 9 1 0.000044624 -0.000003719 -0.000011721 10 1 0.000094824 -0.000004551 -0.000252328 11 1 0.000094824 0.000004551 -0.000252327 12 1 0.000044624 0.000003719 -0.000011721 13 1 0.000046912 -0.000105023 0.000164758 14 1 0.000046912 0.000105023 0.000164758 15 16 -0.001293664 0.000000000 0.000213653 16 8 -0.003704199 -0.000000001 0.000291950 17 8 0.000661574 -0.000000001 -0.002732072 18 1 0.000028934 -0.000037715 0.000211744 19 1 0.000028934 0.000037715 0.000211744 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704199 RMS 0.000841169 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 = 0.003939982 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01141 # 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 0.696789 -0.712506 -0.382794 2 6 0 0.696788 0.712506 -0.382795 3 6 0 1.866625 1.413280 -0.115006 4 6 0 3.035888 0.697315 0.188417 5 6 0 3.035888 -0.697314 0.188418 6 6 0 1.866625 -1.413280 -0.115005 7 6 0 -0.663593 -1.316745 -0.515709 8 6 0 -0.663594 1.316744 -0.515710 9 1 0 1.873444 2.501393 -0.110539 10 1 0 3.946704 1.241400 0.436274 11 1 0 3.946704 -1.241399 0.436275 12 1 0 1.873444 -2.501393 -0.110537 13 1 0 -0.911164 -1.578979 -1.561398 14 1 0 -0.911164 1.578977 -1.561399 15 16 0 -1.680504 0.000000 0.138697 16 8 0 -1.579074 0.000001 1.580424 17 8 0 -2.990078 -0.000001 -0.468461 18 1 0 -0.763723 2.269402 0.036072 19 1 0 -0.763722 -2.269402 0.036074 --------------------------------------------------------------------- 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 3.743742 4.270643 3.816498 8 C 2.446664 1.494460 2.563570 3.816498 4.270643 9 H 3.433335 2.158416 1.088144 2.166876 3.416486 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 3.914681 3.416486 2.166876 13 H 2.173797 3.037354 4.331486 4.880839 4.406633 14 H 3.037354 2.173797 3.136179 4.406633 4.880839 15 S 2.535969 2.535969 3.826728 4.767922 4.767922 16 O 3.088922 3.088922 4.092027 4.870503 4.870503 17 O 3.756060 3.756060 5.070488 6.101639 6.101639 18 H 3.346688 2.175424 2.770289 4.114816 4.823034 19 H 2.175424 3.346688 4.528101 4.823034 4.114816 6 7 8 9 10 6 C 0.000000 7 C 2.563570 0.000000 8 C 3.743742 2.633489 0.000000 9 H 3.914681 4.602054 2.829154 0.000000 10 H 3.417303 5.357725 4.708163 2.486965 0.000000 11 H 2.158745 4.708163 5.357725 4.313457 2.482799 12 H 1.088144 2.829154 4.602054 5.002786 4.313457 13 H 3.136179 1.106130 3.088684 5.148637 5.961888 14 H 4.331486 3.088683 1.106130 3.272597 5.263415 15 S 3.826728 1.787784 1.787784 4.353117 5.770190 16 O 4.092027 2.639260 2.639260 4.586523 5.777921 17 O 5.070488 2.673682 2.673682 5.480777 7.104826 18 H 4.528101 3.629730 1.105462 2.651408 4.837879 19 H 2.770289 1.105462 3.629730 5.453130 5.888464 11 12 13 14 15 11 H 0.000000 12 H 2.486965 0.000000 13 H 5.263415 3.272597 0.000000 14 H 5.961888 5.148637 3.157956 0.000000 15 S 5.770190 4.353118 2.444459 2.444459 0.000000 16 O 5.777921 4.586524 3.579151 3.579151 1.445290 17 O 7.104826 5.480777 2.830118 2.830118 1.443476 18 H 5.888464 5.453130 4.169374 1.746523 2.449736 19 H 4.837879 2.651408 1.746523 4.169374 2.449736 16 17 18 19 16 O 0.000000 17 O 2.487742 0.000000 18 H 2.863564 3.218912 0.000000 19 H 2.863564 3.218912 4.538804 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668699 0.7199007 0.6428133 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4505499852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.928712657951E-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 0.000217663 0.000003332 0.001134985 2 6 0.000217664 -0.000003330 0.001134984 3 6 0.000514847 -0.000043211 -0.000138372 4 6 0.000894494 0.000011553 -0.001635907 5 6 0.000894494 -0.000011554 -0.001635908 6 6 0.000514846 0.000043211 -0.000138370 7 6 0.000238919 -0.000156916 0.001610148 8 6 0.000238919 0.000156918 0.001610148 9 1 0.000042720 -0.000003646 -0.000012380 10 1 0.000088670 -0.000004468 -0.000243696 11 1 0.000088670 0.000004467 -0.000243696 12 1 0.000042719 0.000003646 -0.000012380 13 1 0.000044688 -0.000103012 0.000162914 14 1 0.000044688 0.000103012 0.000162914 15 16 -0.001230308 0.000000000 0.000216982 16 8 -0.003601773 -0.000000001 0.000258249 17 8 0.000690757 -0.000000001 -0.002645540 18 1 0.000028662 -0.000038392 0.000207464 19 1 0.000028662 0.000038392 0.000207463 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601773 RMS 0.000815728 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 = 0.004071790 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25571 # 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 0.698036 -0.712422 -0.375696 2 6 0 0.698036 0.712422 -0.375697 3 6 0 1.869797 1.413138 -0.115917 4 6 0 3.041513 0.697319 0.178145 5 6 0 3.041513 -0.697318 0.178146 6 6 0 1.869798 -1.413137 -0.115916 7 6 0 -0.662039 -1.317709 -0.505523 8 6 0 -0.662039 1.317708 -0.505524 9 1 0 1.876605 2.501261 -0.111506 10 1 0 3.954349 1.241444 0.418349 11 1 0 3.954349 -1.241443 0.418350 12 1 0 1.876605 -2.501261 -0.111504 13 1 0 -0.908000 -1.586976 -1.549944 14 1 0 -0.908000 1.586975 -1.549945 15 16 0 -1.683306 0.000000 0.139178 16 8 0 -1.596079 0.000001 1.581804 17 8 0 -2.986907 -0.000001 -0.481040 18 1 0 -0.761577 2.267181 0.052089 19 1 0 -0.761576 -2.267181 0.052091 --------------------------------------------------------------------- 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 3.744264 4.271304 3.816882 8 C 2.447057 1.494333 2.563415 3.816882 4.271304 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 3.914406 3.416404 2.166822 13 H 2.173259 3.040631 4.332814 4.878827 4.401868 14 H 3.040631 2.173259 3.130945 4.401868 4.878827 15 S 2.538392 2.538392 3.832307 4.776159 4.776159 16 O 3.098760 3.098760 4.109928 4.895280 4.895280 17 O 3.754657 3.754657 5.071277 6.104312 6.104312 18 H 3.345370 2.175027 2.771596 4.116291 4.823654 19 H 2.175027 3.345370 4.527372 4.823654 4.116291 6 7 8 9 10 6 C 0.000000 7 C 2.563415 0.000000 8 C 3.744264 2.635417 0.000000 9 H 3.914406 4.602661 2.828561 0.000000 10 H 3.417250 5.358530 4.708545 2.486947 0.000000 11 H 2.158767 4.708545 5.358530 4.313421 2.482887 12 H 1.088154 2.828561 4.602661 5.002521 4.313421 13 H 3.130945 1.106263 3.096531 5.151389 5.959579 14 H 4.332814 3.096531 1.106263 3.264821 5.256997 15 S 3.832307 1.787452 1.787452 4.357994 5.779470 16 O 4.109928 2.639265 2.639265 4.602513 5.805347 17 O 5.071277 2.672446 2.672446 5.481479 7.108525 18 H 4.527372 3.629362 1.105594 2.653593 4.840066 19 H 2.771596 1.105594 3.629362 5.452045 5.889359 11 12 13 14 15 11 H 0.000000 12 H 2.486947 0.000000 13 H 5.256997 3.264821 0.000000 14 H 5.959579 5.151389 3.173951 0.000000 15 S 5.779471 4.357994 2.443917 2.443917 0.000000 16 O 5.805347 4.602514 3.577680 3.577680 1.445260 17 O 7.108525 5.481479 2.825403 2.825403 1.443623 18 H 5.889359 5.452045 4.176419 1.746607 2.448934 19 H 4.840066 2.653593 1.746607 4.176419 2.448934 16 17 18 19 16 O 0.000000 17 O 2.487917 0.000000 18 H 2.859463 3.221247 0.000000 19 H 2.859463 3.221247 4.534361 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698879 0.7180717 0.6410238 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3494067562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.932831446107E-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 0.000212546 0.000003143 0.001092872 2 6 0.000212546 -0.000003142 0.001092874 3 6 0.000492000 -0.000042347 -0.000141501 4 6 0.000844409 0.000011676 -0.001584149 5 6 0.000844408 -0.000011677 -0.001584147 6 6 0.000492000 0.000042347 -0.000141501 7 6 0.000231924 -0.000152958 0.001575223 8 6 0.000231924 0.000152960 0.001575224 9 1 0.000040820 -0.000003575 -0.000012850 10 1 0.000082794 -0.000004395 -0.000235375 11 1 0.000082794 0.000004395 -0.000235374 12 1 0.000040820 0.000003575 -0.000012850 13 1 0.000042602 -0.000100962 0.000161010 14 1 0.000042602 0.000100962 0.000161010 15 16 -0.001169399 0.000000000 0.000218275 16 8 -0.003498361 -0.000000001 0.000224690 17 8 0.000716928 -0.000000001 -0.002559640 18 1 0.000028322 -0.000039054 0.000203105 19 1 0.000028322 0.000039055 0.000203105 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498361 RMS 0.000790630 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 = 0.004216126 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.50001 # 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 0.699289 -0.712337 -0.368647 2 6 0 0.699289 0.712337 -0.368647 3 6 0 1.872922 1.412996 -0.116873 4 6 0 3.046992 0.697324 0.167887 5 6 0 3.046992 -0.697324 0.167888 6 6 0 1.872922 -1.412995 -0.116872 7 6 0 -0.660481 -1.318676 -0.495248 8 6 0 -0.660482 1.318676 -0.495249 9 1 0 1.879718 2.501129 -0.112533 10 1 0 3.961768 1.241487 0.400489 11 1 0 3.961768 -1.241486 0.400490 12 1 0 1.879718 -2.501129 -0.112531 13 1 0 -0.904900 -1.595076 -1.538308 14 1 0 -0.904901 1.595075 -1.538309 15 16 0 -1.686047 0.000000 0.139676 16 8 0 -1.613107 0.000001 1.583068 17 8 0 -2.983518 -0.000001 -0.493596 18 1 0 -0.759395 2.264866 0.068284 19 1 0 -0.759394 -2.264866 0.068286 --------------------------------------------------------------------- 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 2.563239 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 3.914132 3.416323 2.166766 13 H 2.172731 3.043959 4.334198 4.876849 4.397103 14 H 3.043959 2.172731 3.125689 4.397103 4.876849 15 S 2.540796 2.540796 3.837790 4.784215 4.784215 16 O 3.108664 3.108664 4.127802 4.919910 4.919911 17 O 3.753145 3.753145 5.071832 6.106625 6.106625 18 H 3.344010 2.174629 2.772915 4.117728 4.824217 19 H 2.174629 3.344010 4.526592 4.824217 4.117728 6 7 8 9 10 6 C 0.000000 7 C 2.563239 0.000000 8 C 3.744773 2.637352 0.000000 9 H 3.914132 4.603259 2.827946 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 2.827946 4.603259 5.002257 4.313385 13 H 3.125689 1.106396 3.104458 5.154205 5.957305 14 H 4.334197 3.104458 1.106396 3.256972 5.250564 15 S 3.837790 1.787126 1.787126 4.362790 5.788535 16 O 4.127802 2.639281 2.639281 4.618499 5.832582 17 O 5.071832 2.671218 2.671218 5.481963 7.111798 18 H 4.526592 3.628929 1.105726 2.655829 4.842215 19 H 2.772915 1.105726 3.628929 5.450900 5.890182 11 12 13 14 15 11 H 0.000000 12 H 2.486930 0.000000 13 H 5.250564 3.256972 0.000000 14 H 5.957305 5.154205 3.190151 0.000000 15 S 5.788535 4.362790 2.443377 2.443377 0.000000 16 O 5.832582 4.618499 3.576145 3.576145 1.445234 17 O 7.111798 5.481963 2.820699 2.820699 1.443767 18 H 5.890182 5.450900 4.183475 1.746692 2.448142 19 H 4.842215 2.655829 1.746692 4.183475 2.448142 16 17 18 19 16 O 0.000000 17 O 2.488083 0.000000 18 H 2.855347 3.223670 0.000000 19 H 2.855347 3.223670 4.529731 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727971 0.7162831 0.6392762 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2502350294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.936824736164E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-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 0.000207136 0.000002937 0.001052385 2 6 0.000207136 -0.000002936 0.001052383 3 6 0.000469563 -0.000041491 -0.000143534 4 6 0.000796345 0.000011803 -0.001533629 5 6 0.000796346 -0.000011804 -0.001533630 6 6 0.000469563 0.000041492 -0.000143533 7 6 0.000224851 -0.000148999 0.001539985 8 6 0.000224851 0.000149001 0.001539985 9 1 0.000038939 -0.000003504 -0.000013168 10 1 0.000077182 -0.000004332 -0.000227322 11 1 0.000077182 0.000004332 -0.000227322 12 1 0.000038939 0.000003504 -0.000013168 13 1 0.000040636 -0.000098853 0.000159040 14 1 0.000040636 0.000098853 0.000159040 15 16 -0.001110824 0.000000000 0.000218019 16 8 -0.003394575 -0.000000001 0.000191614 17 8 0.000740244 -0.000000001 -0.002474458 18 1 0.000027926 -0.000039694 0.000198657 19 1 0.000027925 0.000039694 0.000198656 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394575 RMS 0.000765893 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 = 0.004372531 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74432 # 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 0.700546 -0.712251 -0.361641 2 6 0 0.700546 0.712251 -0.361641 3 6 0 1.875995 1.412854 -0.117869 4 6 0 3.052326 0.697331 0.157640 5 6 0 3.052326 -0.697331 0.157641 6 6 0 1.875995 -1.412854 -0.117868 7 6 0 -0.658922 -1.319646 -0.484886 8 6 0 -0.658922 1.319646 -0.484887 9 1 0 1.882779 2.500997 -0.113614 10 1 0 3.968965 1.241529 0.382687 11 1 0 3.968965 -1.241528 0.382688 12 1 0 1.882780 -2.500997 -0.113612 13 1 0 -0.901861 -1.603277 -1.526489 14 1 0 -0.901862 1.603276 -1.526490 15 16 0 -1.688728 0.000000 0.140188 16 8 0 -1.630152 0.000001 1.584211 17 8 0 -2.979911 -0.000001 -0.506124 18 1 0 -0.757180 2.262455 0.084654 19 1 0 -0.757180 -2.262455 0.084656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424502 0.000000 3 C 2.440733 1.389947 0.000000 4 C 2.790599 2.408474 1.404148 0.000000 5 C 2.408474 2.790599 2.431571 1.394662 0.000000 6 C 1.389947 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 3.432806 2.158427 1.088173 2.166709 3.416243 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 3.432806 3.913859 3.416243 2.166709 13 H 2.172212 3.047335 4.335637 4.874904 4.392337 14 H 3.047335 2.172212 3.120411 4.392337 4.874904 15 S 2.543179 2.543179 3.843176 4.792094 4.792094 16 O 3.118620 3.118620 4.145636 4.944388 4.944388 17 O 3.751525 3.751525 5.072152 6.108578 6.108578 18 H 3.342606 2.174230 2.774247 4.119135 4.824727 19 H 2.174230 3.342606 4.525762 4.824727 4.119135 6 7 8 9 10 6 C 0.000000 7 C 2.563044 0.000000 8 C 3.745272 2.639292 0.000000 9 H 3.913859 4.603847 2.827310 0.000000 10 H 3.417137 5.360004 4.709154 2.486915 0.000000 11 H 2.158803 4.709154 5.360004 4.313350 2.483058 12 H 1.088173 2.827310 4.603847 5.001994 4.313350 13 H 3.120411 1.106528 3.112464 5.157083 5.955068 14 H 4.335636 3.112464 1.106528 3.249054 5.244118 15 S 3.843176 1.786808 1.786808 4.367501 5.797387 16 O 4.145636 2.639302 2.639302 4.634467 5.859622 17 O 5.072152 2.670001 2.670001 5.482227 7.114651 18 H 4.525762 3.628426 1.105857 2.658120 4.844333 19 H 2.774247 1.105857 3.628426 5.449695 5.890940 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 5.244118 3.249054 0.000000 14 H 5.955067 5.157083 3.206553 0.000000 15 S 5.797387 4.367501 2.442840 2.442840 0.000000 16 O 5.859622 4.634467 3.574543 3.574543 1.445211 17 O 7.114651 5.482227 2.816013 2.816013 1.443909 18 H 5.890940 5.449695 4.190537 1.746779 2.447359 19 H 4.844333 2.658120 1.746779 4.190537 2.447359 16 17 18 19 16 O 0.000000 17 O 2.488242 0.000000 18 H 2.851219 3.226183 0.000000 19 H 2.851219 3.226183 4.524909 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756020 0.7145349 0.6375700 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1530686433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.940694460745E-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 0.000201582 0.000002589 0.001013342 2 6 0.000201582 -0.000002588 0.001013345 3 6 0.000447458 -0.000040643 -0.000144710 4 6 0.000750294 0.000011812 -0.001484210 5 6 0.000750293 -0.000011813 -0.001484207 6 6 0.000447458 0.000040643 -0.000144709 7 6 0.000217737 -0.000144983 0.001504455 8 6 0.000217737 0.000144985 0.001504456 9 1 0.000037087 -0.000003435 -0.000013365 10 1 0.000071821 -0.000004275 -0.000219508 11 1 0.000071820 0.000004275 -0.000219507 12 1 0.000037087 0.000003435 -0.000013365 13 1 0.000038775 -0.000096681 0.000157003 14 1 0.000038775 0.000096681 0.000157003 15 16 -0.001054481 0.000000000 0.000216568 16 8 -0.003290851 -0.000000001 0.000159256 17 8 0.000760860 -0.000000001 -0.002390084 18 1 0.000027483 -0.000040308 0.000194118 19 1 0.000027483 0.000040308 0.000194119 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290851 RMS 0.000741531 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 = 0.004541252 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.98862 # 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 0.701805 -0.712165 -0.354676 2 6 0 0.701805 0.712164 -0.354677 3 6 0 1.879016 1.412713 -0.118902 4 6 0 3.057516 0.697340 0.147404 5 6 0 3.057516 -0.697339 0.147405 6 6 0 1.879017 -1.412713 -0.118901 7 6 0 -0.657361 -1.320619 -0.474438 8 6 0 -0.657362 1.320618 -0.474439 9 1 0 1.885788 2.500867 -0.114742 10 1 0 3.975944 1.241571 0.364939 11 1 0 3.975944 -1.241570 0.364939 12 1 0 1.885789 -2.500866 -0.114740 13 1 0 -0.898880 -1.611576 -1.514489 14 1 0 -0.898881 1.611574 -1.514490 15 16 0 -1.691348 0.000000 0.140710 16 8 0 -1.647207 0.000001 1.585228 17 8 0 -2.976088 -0.000001 -0.518621 18 1 0 -0.754935 2.259945 0.101196 19 1 0 -0.754935 -2.259945 0.101198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424329 0.000000 3 C 2.440599 1.390031 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 1.390031 2.440599 2.825426 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 3.050758 4.337130 4.872992 4.387572 14 H 3.050758 2.171705 3.115112 4.387572 4.872992 15 S 2.545539 2.545539 3.848462 4.799795 4.799795 16 O 3.128620 3.128620 4.163420 4.968705 4.968705 17 O 3.749794 3.749794 5.072235 6.110176 6.110176 18 H 3.341159 2.173830 2.775598 4.120516 4.825189 19 H 2.173830 3.341159 4.524882 4.825189 4.120516 6 7 8 9 10 6 C 0.000000 7 C 2.562831 0.000000 8 C 3.745760 2.641237 0.000000 9 H 3.913588 4.604426 2.826655 0.000000 10 H 3.417079 5.360680 4.709387 2.486900 0.000000 11 H 2.158819 4.709387 5.360680 4.313314 2.483141 12 H 1.088182 2.826655 4.604426 5.001733 4.313314 13 H 3.115112 1.106659 3.120544 5.160024 5.952866 14 H 4.337130 3.120544 1.106659 3.241067 5.237659 15 S 3.848462 1.786496 1.786496 4.372127 5.806029 16 O 4.163420 2.639328 2.639328 4.650406 5.886461 17 O 5.072235 2.668797 2.668797 5.482271 7.117087 18 H 4.524882 3.627852 1.105989 2.660468 4.846428 19 H 2.775598 1.105989 3.627852 5.448428 5.891637 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 5.237659 3.241067 0.000000 14 H 5.952865 5.160024 3.223150 0.000000 15 S 5.806029 4.372127 2.442308 2.442308 0.000000 16 O 5.886461 4.650406 3.572872 3.572872 1.445191 17 O 7.117087 5.482271 2.811355 2.811355 1.444048 18 H 5.891637 5.448429 4.197598 1.746868 2.446586 19 H 4.846428 2.660468 1.746868 4.197598 2.446586 16 17 18 19 16 O 0.000000 17 O 2.488394 0.000000 18 H 2.847077 3.228784 0.000000 19 H 2.847077 3.228784 4.519890 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783063 0.7128271 0.6359049 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0579315149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.944442552411E-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 0.000195867 0.000002243 0.000975577 2 6 0.000195867 -0.000002242 0.000975574 3 6 0.000425887 -0.000039802 -0.000145151 4 6 0.000706095 0.000011843 -0.001435814 5 6 0.000706095 -0.000011844 -0.001435817 6 6 0.000425886 0.000039802 -0.000145149 7 6 0.000210617 -0.000140906 0.001468680 8 6 0.000210617 0.000140908 0.001468680 9 1 0.000035270 -0.000003368 -0.000013465 10 1 0.000066696 -0.000004224 -0.000211903 11 1 0.000066697 0.000004224 -0.000211904 12 1 0.000035270 0.000003368 -0.000013464 13 1 0.000037008 -0.000094439 0.000154901 14 1 0.000037008 0.000094440 0.000154901 15 16 -0.001000283 -0.000000001 0.000214185 16 8 -0.003187520 -0.000000001 0.000127799 17 8 0.000778917 -0.000000001 -0.002306613 18 1 0.000027002 -0.000040892 0.000189493 19 1 0.000027001 0.000040892 0.000189492 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187520 RMS 0.000717554 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 = 0.004722822 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23293 # 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 0.703066 -0.712078 -0.347750 2 6 0 0.703066 0.712077 -0.347751 3 6 0 1.881983 1.412574 -0.119969 4 6 0 3.062564 0.697349 0.137177 5 6 0 3.062564 -0.697348 0.137178 6 6 0 1.881984 -1.412573 -0.119968 7 6 0 -0.655801 -1.321592 -0.463906 8 6 0 -0.655801 1.321592 -0.463907 9 1 0 1.888741 2.500737 -0.115912 10 1 0 3.982708 1.241612 0.347239 11 1 0 3.982708 -1.241611 0.347240 12 1 0 1.888742 -2.500736 -0.115910 13 1 0 -0.895955 -1.619970 -1.502308 14 1 0 -0.895956 1.619968 -1.502309 15 16 0 -1.693909 0.000000 0.141243 16 8 0 -1.664266 0.000001 1.586115 17 8 0 -2.972050 -0.000001 -0.531084 18 1 0 -0.752662 2.257334 0.117905 19 1 0 -0.752661 -2.257334 0.117907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424155 0.000000 3 C 2.440466 1.390118 0.000000 4 C 2.790855 2.408860 1.404080 0.000000 5 C 2.408860 2.790855 2.431392 1.394698 0.000000 6 C 1.390118 2.440466 2.825147 2.431392 1.404080 7 C 1.493827 2.448637 3.746238 4.273600 3.818012 8 C 2.448637 1.493827 2.562600 3.818012 4.273600 9 H 3.432455 2.158443 1.088192 2.166592 3.416089 10 H 3.880202 3.394035 2.158832 1.089501 2.156469 11 H 3.394035 3.880202 3.417019 2.156469 1.089501 12 H 2.158443 3.432455 3.913318 3.416089 2.166592 13 H 2.171207 3.054229 4.338678 4.871114 4.382809 14 H 3.054229 2.171207 3.109795 4.382809 4.871114 15 S 2.547872 2.547872 3.853648 4.807322 4.807322 16 O 3.138654 3.138654 4.181144 4.992858 4.992858 17 O 3.747952 3.747952 5.072083 6.111418 6.111418 18 H 3.339668 2.173430 2.776969 4.121877 4.825605 19 H 2.173430 3.339668 4.523954 4.825605 4.121877 6 7 8 9 10 6 C 0.000000 7 C 2.562600 0.000000 8 C 3.746238 2.643184 0.000000 9 H 3.913318 4.604996 2.825982 0.000000 10 H 3.417019 5.361318 4.709577 2.486886 0.000000 11 H 2.158832 4.709577 5.361318 4.313278 2.483222 12 H 1.088192 2.825982 4.604996 5.001473 4.313278 13 H 3.109795 1.106789 3.128695 5.163027 5.950700 14 H 4.338677 3.128695 1.106789 3.233015 5.231189 15 S 3.853648 1.786191 1.786191 4.376664 5.814465 16 O 4.181144 2.639355 2.639355 4.666308 5.913097 17 O 5.072083 2.667608 2.667608 5.482093 7.119109 18 H 4.523954 3.627203 1.106120 2.662879 4.848506 19 H 2.776969 1.106120 3.627203 5.447102 5.892278 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 5.231189 3.233015 0.000000 14 H 5.950700 5.163027 3.239938 0.000000 15 S 5.814465 4.376664 2.441780 2.441780 0.000000 16 O 5.913097 4.666308 3.571128 3.571128 1.445176 17 O 7.119109 5.482093 2.806732 2.806732 1.444185 18 H 5.892278 5.447102 4.204653 1.746958 2.445823 19 H 4.848506 2.662879 1.746958 4.204653 2.445823 16 17 18 19 16 O 0.000000 17 O 2.488539 0.000000 18 H 2.842924 3.231475 0.000000 19 H 2.842924 3.231475 4.514669 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809134 0.7111596 0.6342803 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9648417011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.948070946126E-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 0.000190072 0.000001841 0.000938968 2 6 0.000190071 -0.000001840 0.000938973 3 6 0.000404800 -0.000038968 -0.000145005 4 6 0.000663721 0.000011821 -0.001388367 5 6 0.000663720 -0.000011822 -0.001388362 6 6 0.000404800 0.000038968 -0.000145005 7 6 0.000203513 -0.000136766 0.001432692 8 6 0.000203513 0.000136768 0.001432693 9 1 0.000033495 -0.000003300 -0.000013486 10 1 0.000061802 -0.000004177 -0.000204496 11 1 0.000061802 0.000004177 -0.000204495 12 1 0.000033495 0.000003300 -0.000013486 13 1 0.000035330 -0.000092135 0.000152734 14 1 0.000035330 0.000092134 0.000152733 15 16 -0.000948126 0.000000000 0.000211109 16 8 -0.003084823 -0.000000001 0.000097384 17 8 0.000794507 -0.000000001 -0.002224158 18 1 0.000026488 -0.000041444 0.000184786 19 1 0.000026489 0.000041444 0.000184786 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084823 RMS 0.000693968 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 = 0.004916332 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.47723 # 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 0.704326 -0.711990 -0.340862 2 6 0 0.704326 0.711990 -0.340862 3 6 0 1.884895 1.412435 -0.121069 4 6 0 3.067470 0.697360 0.126959 5 6 0 3.067470 -0.697359 0.126959 6 6 0 1.884896 -1.412434 -0.121068 7 6 0 -0.654240 -1.322566 -0.453291 8 6 0 -0.654240 1.322566 -0.453292 9 1 0 1.891637 2.500608 -0.117120 10 1 0 3.989259 1.241652 0.329586 11 1 0 3.989259 -1.241650 0.329587 12 1 0 1.891638 -2.500607 -0.117118 13 1 0 -0.893084 -1.628456 -1.489946 14 1 0 -0.893085 1.628454 -1.489948 15 16 0 -1.696409 0.000000 0.141784 16 8 0 -1.681324 0.000001 1.586869 17 8 0 -2.967799 -0.000001 -0.543508 18 1 0 -0.750362 2.254620 0.134778 19 1 0 -0.750361 -2.254620 0.134779 --------------------------------------------------------------------- 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 2.449033 3.746707 4.274098 3.818207 8 C 2.449033 1.493702 2.562354 3.818207 4.274098 9 H 3.432281 2.158453 1.088201 2.166532 3.416013 10 H 3.880335 3.394235 2.158843 1.089498 2.156505 11 H 3.394235 3.880335 3.416959 2.156505 1.089498 12 H 2.158453 3.432281 3.913050 3.416013 2.166532 13 H 2.170720 3.057744 4.340278 4.869270 4.378050 14 H 3.057744 2.170720 3.104459 4.378050 4.869270 15 S 2.550178 2.550178 3.858731 4.814673 4.814673 16 O 3.148715 3.148715 4.198803 5.016841 5.016841 17 O 3.745997 3.745997 5.071693 6.112308 6.112308 18 H 3.338132 2.173029 2.778365 4.123222 4.825980 19 H 2.173029 3.338132 4.522978 4.825980 4.123222 6 7 8 9 10 6 C 0.000000 7 C 2.562354 0.000000 8 C 3.746707 2.645132 0.000000 9 H 3.913050 4.605557 2.825294 0.000000 10 H 3.416959 5.361921 4.709727 2.486873 0.000000 11 H 2.158843 4.709727 5.361921 4.313243 2.483302 12 H 1.088201 2.825294 4.605557 5.001215 4.313243 13 H 3.104459 1.106919 3.136913 5.166090 5.948571 14 H 4.340278 3.136913 1.106919 3.224900 5.224711 15 S 3.858731 1.785893 1.785893 4.381113 5.822697 16 O 4.198803 2.639382 2.639382 4.682165 5.939526 17 O 5.071693 2.666435 2.666435 5.481693 7.120719 18 H 4.522978 3.626476 1.106251 2.665356 4.850573 19 H 2.778365 1.106251 3.626476 5.445714 5.892866 11 12 13 14 15 11 H 0.000000 12 H 2.486873 0.000000 13 H 5.224711 3.224900 0.000000 14 H 5.948570 5.166090 3.256910 0.000000 15 S 5.822697 4.381113 2.441258 2.441258 0.000000 16 O 5.939526 4.682165 3.569311 3.569311 1.445163 17 O 7.120719 5.481693 2.802151 2.802151 1.444318 18 H 5.892866 5.445714 4.211695 1.747050 2.445070 19 H 4.850573 2.665356 1.747050 4.211695 2.445070 16 17 18 19 16 O 0.000000 17 O 2.488679 0.000000 18 H 2.838762 3.234256 0.000000 19 H 2.838762 3.234256 4.509240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834260 0.7095322 0.6326961 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8738110333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.951581579943E-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 0.000184189 0.000001447 0.000903424 2 6 0.000184190 -0.000001447 0.000903419 3 6 0.000384301 -0.000038142 -0.000144358 4 6 0.000623064 0.000011823 -0.001341818 5 6 0.000623065 -0.000011823 -0.001341823 6 6 0.000384301 0.000038142 -0.000144357 7 6 0.000196441 -0.000132554 0.001396555 8 6 0.000196441 0.000132556 0.001396554 9 1 0.000031764 -0.000003234 -0.000013442 10 1 0.000057126 -0.000004134 -0.000197259 11 1 0.000057127 0.000004133 -0.000197261 12 1 0.000031764 0.000003234 -0.000013442 13 1 0.000033729 -0.000089766 0.000150510 14 1 0.000033729 0.000089767 0.000150510 15 16 -0.000897956 -0.000000001 0.000207460 16 8 -0.002982955 0.000000000 0.000068091 17 8 0.000807782 -0.000000001 -0.002142774 18 1 0.000025950 -0.000041963 0.000180006 19 1 0.000025949 0.000041963 0.000180005 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982955 RMS 0.000670782 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 = 0.005124389 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72153 # 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 0.705585 -0.711903 -0.334008 2 6 0 0.705585 0.711903 -0.334009 3 6 0 1.887751 1.412297 -0.122198 4 6 0 3.072236 0.697371 0.116749 5 6 0 3.072236 -0.697370 0.116749 6 6 0 1.887751 -1.412297 -0.122197 7 6 0 -0.652680 -1.323540 -0.442595 8 6 0 -0.652680 1.323539 -0.442596 9 1 0 1.894475 2.500480 -0.118363 10 1 0 3.995600 1.241690 0.311978 11 1 0 3.995601 -1.241689 0.311979 12 1 0 1.894475 -2.500479 -0.118362 13 1 0 -0.890266 -1.637030 -1.477404 14 1 0 -0.890266 1.637029 -1.477405 15 16 0 -1.698851 0.000000 0.142332 16 8 0 -1.698378 0.000001 1.587487 17 8 0 -2.963334 -0.000001 -0.555892 18 1 0 -0.748037 2.251800 0.151810 19 1 0 -0.748037 -2.251800 0.151812 --------------------------------------------------------------------- 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 3.818371 8 C 2.449429 1.493578 2.562093 3.818371 4.274569 9 H 3.432108 2.158464 1.088210 2.166472 3.415939 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 3.415939 2.166472 13 H 2.170243 3.061303 4.341930 4.867460 4.373295 14 H 3.061303 2.170243 3.099108 4.373295 4.867460 15 S 2.552454 2.552454 3.863712 4.821851 4.821851 16 O 3.158796 3.158796 4.216388 5.040650 5.040650 17 O 3.743929 3.743929 5.071065 6.112845 6.112845 18 H 3.336551 2.172630 2.779788 4.124556 4.826315 19 H 2.172630 3.336551 4.521954 4.826315 4.124556 6 7 8 9 10 6 C 0.000000 7 C 2.562094 0.000000 8 C 3.747165 2.647079 0.000000 9 H 3.912784 4.606110 2.824591 0.000000 10 H 3.416897 5.362490 4.709840 2.486860 0.000000 11 H 2.158853 4.709840 5.362490 4.313207 2.483380 12 H 1.088210 2.824591 4.606110 5.000959 4.313207 13 H 3.099108 1.107047 3.145194 5.169212 5.946479 14 H 4.341930 3.145194 1.107047 3.216725 5.218225 15 S 3.863712 1.785601 1.785601 4.385470 5.830725 16 O 4.216388 2.639408 2.639408 4.697969 5.965744 17 O 5.071065 2.665279 2.665279 5.481071 7.121921 18 H 4.521954 3.625667 1.106381 2.667902 4.852635 19 H 2.779788 1.106381 3.625667 5.444265 5.893405 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 5.218225 3.216725 0.000000 14 H 5.946479 5.169212 3.274059 0.000000 15 S 5.830725 4.385470 2.440742 2.440742 0.000000 16 O 5.965744 4.697969 3.567418 3.567418 1.445155 17 O 7.121921 5.481071 2.797617 2.797617 1.444449 18 H 5.893405 5.444265 4.218716 1.747144 2.444328 19 H 4.852635 2.667902 1.747144 4.218716 2.444328 16 17 18 19 16 O 0.000000 17 O 2.488812 0.000000 18 H 2.834593 3.237126 0.000000 19 H 2.834593 3.237126 4.503600 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858467 0.7079448 0.6311518 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7848500787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.954976396104E-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 0.000178236 0.000001093 0.000868852 2 6 0.000178235 -0.000001092 0.000868859 3 6 0.000364428 -0.000037325 -0.000143285 4 6 0.000584059 0.000011863 -0.001296141 5 6 0.000584057 -0.000011865 -0.001296134 6 6 0.000364428 0.000037325 -0.000143286 7 6 0.000189425 -0.000128300 0.001360301 8 6 0.000189425 0.000128301 0.001360302 9 1 0.000030080 -0.000003168 -0.000013348 10 1 0.000052663 -0.000004092 -0.000190193 11 1 0.000052663 0.000004092 -0.000190191 12 1 0.000030080 0.000003168 -0.000013348 13 1 0.000032199 -0.000087339 0.000148230 14 1 0.000032200 0.000087338 0.000148229 15 16 -0.000849710 0.000000001 0.000203374 16 8 -0.002882062 -0.000000001 0.000040014 17 8 0.000818819 -0.000000001 -0.002062554 18 1 0.000025388 -0.000042446 0.000175159 19 1 0.000025389 0.000042446 0.000175160 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882062 RMS 0.000647997 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 = 0.005346076 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96584 # 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 0.706842 -0.711816 -0.327190 2 6 0 0.706842 0.711816 -0.327190 3 6 0 1.890549 1.412161 -0.123357 4 6 0 3.076861 0.697383 0.106547 5 6 0 3.076861 -0.697382 0.106548 6 6 0 1.890549 -1.412160 -0.123355 7 6 0 -0.651122 -1.324511 -0.431819 8 6 0 -0.651122 1.324511 -0.431820 9 1 0 1.897252 2.500353 -0.119639 10 1 0 4.001733 1.241729 0.294413 11 1 0 4.001734 -1.241728 0.294414 12 1 0 1.897253 -2.500352 -0.119637 13 1 0 -0.887499 -1.645690 -1.464681 14 1 0 -0.887499 1.645689 -1.464682 15 16 0 -1.701234 0.000000 0.142887 16 8 0 -1.715423 0.000000 1.587967 17 8 0 -2.958657 -0.000001 -0.568231 18 1 0 -0.745689 2.248871 0.168997 19 1 0 -0.745688 -2.248871 0.168999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423631 0.000000 3 C 2.440079 1.390393 0.000000 4 C 2.791229 2.409425 1.403959 0.000000 5 C 2.409425 2.791229 2.431124 1.394766 0.000000 6 C 1.390393 2.440079 2.824321 2.431124 1.403959 7 C 1.493455 2.449824 3.747614 4.275015 3.818506 8 C 2.449824 1.493455 2.561820 3.818506 4.275015 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 3.064905 4.343633 4.865686 4.368546 14 H 3.064905 2.169777 3.093742 4.368546 4.865686 15 S 2.554698 2.554698 3.868589 4.828856 4.828856 16 O 3.168892 3.168892 4.233893 5.064280 5.064280 17 O 3.741747 3.741747 5.070198 6.113031 6.113031 18 H 3.334924 2.172231 2.781241 4.125882 4.826614 19 H 2.172231 3.334924 4.520882 4.826614 4.125882 6 7 8 9 10 6 C 0.000000 7 C 2.561820 0.000000 8 C 3.747614 2.649022 0.000000 9 H 3.912521 4.606653 2.823875 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 2.823875 4.606653 5.000705 4.313171 13 H 3.093742 1.107174 3.153533 5.172393 5.944425 14 H 4.343633 3.153533 1.107174 3.208494 5.211736 15 S 3.868589 1.785315 1.785315 4.389736 5.838551 16 O 4.233894 2.639432 2.639432 4.713714 5.991748 17 O 5.070198 2.664143 2.664143 5.480224 7.122716 18 H 4.520882 3.624774 1.106511 2.670523 4.854697 19 H 2.781241 1.106511 3.624774 5.442755 5.893898 11 12 13 14 15 11 H 0.000000 12 H 2.486848 0.000000 13 H 5.211736 3.208494 0.000000 14 H 5.944425 5.172393 3.291379 0.000000 15 S 5.838551 4.389736 2.440232 2.440232 0.000000 16 O 5.991748 4.713714 3.565447 3.565447 1.445149 17 O 7.122716 5.480224 2.793137 2.793137 1.444577 18 H 5.893898 5.442755 4.225710 1.747240 2.443598 19 H 4.854697 2.670523 1.747240 4.225710 2.443598 16 17 18 19 16 O 0.000000 17 O 2.488940 0.000000 18 H 2.830420 3.240086 0.000000 19 H 2.830420 3.240086 4.497743 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881779 0.7063973 0.6296471 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6979659636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.958257339768E-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 0.000172317 0.000000618 0.000835238 2 6 0.000172318 -0.000000617 0.000835232 3 6 0.000345012 -0.000036514 -0.000141894 4 6 0.000546740 0.000011788 -0.001251264 5 6 0.000546741 -0.000011788 -0.001251271 6 6 0.000345011 0.000036514 -0.000141891 7 6 0.000182468 -0.000123991 0.001323980 8 6 0.000182468 0.000123992 0.001323980 9 1 0.000028444 -0.000003104 -0.000013213 10 1 0.000048403 -0.000004054 -0.000183282 11 1 0.000048404 0.000004054 -0.000183284 12 1 0.000028444 0.000003104 -0.000013213 13 1 0.000030737 -0.000084859 0.000145899 14 1 0.000030736 0.000084860 0.000145900 15 16 -0.000803327 -0.000000001 0.000198937 16 8 -0.002782264 0.000000000 0.000013182 17 8 0.000827725 -0.000000001 -0.001983547 18 1 0.000024811 -0.000042894 0.000170256 19 1 0.000024810 0.000042893 0.000170255 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782264 RMS 0.000625617 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 = 0.005583081 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21014 # 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 0.708096 -0.711729 -0.320405 2 6 0 0.708096 0.711729 -0.320405 3 6 0 1.893288 1.412026 -0.124542 4 6 0 3.081347 0.697396 0.096354 5 6 0 3.081347 -0.697395 0.096354 6 6 0 1.893288 -1.412025 -0.124541 7 6 0 -0.649565 -1.325480 -0.420964 8 6 0 -0.649566 1.325480 -0.420965 9 1 0 1.899969 2.500227 -0.120944 10 1 0 4.007660 1.241766 0.276890 11 1 0 4.007661 -1.241765 0.276891 12 1 0 1.899970 -2.500227 -0.120942 13 1 0 -0.884782 -1.654432 -1.451777 14 1 0 -0.884782 1.654431 -1.451778 15 16 0 -1.703557 0.000000 0.143448 16 8 0 -1.732455 0.000001 1.588306 17 8 0 -2.953769 -0.000001 -0.580524 18 1 0 -0.743319 2.245832 0.186336 19 1 0 -0.743318 -2.245832 0.186338 --------------------------------------------------------------------- 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 3.748054 4.275436 3.818614 8 C 2.450219 1.493334 2.561535 3.818614 4.275436 9 H 3.431764 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 3.431764 3.912260 3.415796 2.166350 13 H 2.169321 3.068547 4.345387 4.863947 4.363807 14 H 3.068547 2.169321 3.088364 4.363807 4.863947 15 S 2.556909 2.556909 3.873361 4.835688 4.835688 16 O 3.178997 3.178997 4.251314 5.087727 5.087727 17 O 3.739448 3.739448 5.069092 6.112867 6.112867 18 H 3.333250 2.171834 2.782727 4.127204 4.826878 19 H 2.171834 3.333250 4.519763 4.826878 4.127204 6 7 8 9 10 6 C 0.000000 7 C 2.561535 0.000000 8 C 3.748054 2.650960 0.000000 9 H 3.912260 4.607187 2.823149 0.000000 10 H 3.416771 5.363535 4.709964 2.486837 0.000000 11 H 2.158867 4.709964 5.363535 4.313136 2.483531 12 H 1.088228 2.823149 4.607187 5.000454 4.313136 13 H 3.088364 1.107299 3.161926 5.175630 5.942411 14 H 4.345387 3.161926 1.107299 3.200208 5.205246 15 S 3.873361 1.785037 1.785037 4.393909 5.846178 16 O 4.251314 2.639453 2.639453 4.729394 6.017534 17 O 5.069092 2.663026 2.663026 5.479153 7.123106 18 H 4.519763 3.623793 1.106640 2.673220 4.856763 19 H 2.782727 1.106640 3.623793 5.441182 5.894348 11 12 13 14 15 11 H 0.000000 12 H 2.486837 0.000000 13 H 5.205246 3.200208 0.000000 14 H 5.942411 5.175630 3.308863 0.000000 15 S 5.846178 4.393909 2.439729 2.439729 0.000000 16 O 6.017534 4.729394 3.563398 3.563398 1.445147 17 O 7.123106 5.479153 2.788715 2.788715 1.444702 18 H 5.894348 5.441182 4.232669 1.747337 2.442879 19 H 4.856763 2.673220 1.747337 4.232669 2.442879 16 17 18 19 16 O 0.000000 17 O 2.489062 0.000000 18 H 2.826247 3.243135 0.000000 19 H 2.826247 3.243135 4.491664 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904216 0.7048896 0.6281818 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6131651435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.961426358355E-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 0.000166372 0.000000177 0.000802493 2 6 0.000166371 -0.000000175 0.000802499 3 6 0.000326225 -0.000035714 -0.000140192 4 6 0.000510979 0.000011744 -0.001207218 5 6 0.000510977 -0.000011745 -0.001207210 6 6 0.000326226 0.000035714 -0.000140194 7 6 0.000175584 -0.000119650 0.001287629 8 6 0.000175584 0.000119651 0.001287630 9 1 0.000026859 -0.000003039 -0.000013043 10 1 0.000044342 -0.000004017 -0.000176524 11 1 0.000044341 0.000004016 -0.000176522 12 1 0.000026859 0.000003039 -0.000013043 13 1 0.000029337 -0.000082331 0.000143522 14 1 0.000029338 0.000082331 0.000143521 15 16 -0.000758754 0.000000001 0.000194226 16 8 -0.002683657 -0.000000002 -0.000012360 17 8 0.000834580 0.000000000 -0.001905816 18 1 0.000024218 -0.000043303 0.000165300 19 1 0.000024218 0.000043304 0.000165301 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683657 RMS 0.000603643 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 = 0.005835958 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45445 # 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 0.709345 -0.711642 -0.313652 2 6 0 0.709345 0.711642 -0.313653 3 6 0 1.895967 1.411892 -0.125754 4 6 0 3.085693 0.697410 0.086169 5 6 0 3.085693 -0.697409 0.086169 6 6 0 1.895967 -1.411892 -0.125753 7 6 0 -0.648011 -1.326445 -0.410032 8 6 0 -0.648011 1.326445 -0.410033 9 1 0 1.902624 2.500103 -0.122277 10 1 0 4.013383 1.241802 0.259409 11 1 0 4.013383 -1.241801 0.259410 12 1 0 1.902624 -2.500103 -0.122275 13 1 0 -0.882115 -1.663253 -1.438693 14 1 0 -0.882115 1.663251 -1.438694 15 16 0 -1.705821 0.000000 0.144013 16 8 0 -1.749470 0.000000 1.588503 17 8 0 -2.948669 -0.000001 -0.592767 18 1 0 -0.740927 2.242679 0.203822 19 1 0 -0.740926 -2.242679 0.203824 --------------------------------------------------------------------- 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 4.275834 3.818698 8 C 2.450613 1.493214 2.561238 3.818698 4.275834 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 3.072228 4.347190 4.862245 4.359078 14 H 3.072228 2.168876 3.082975 4.359078 4.862245 15 S 2.559086 2.559086 3.878027 4.842348 4.842348 16 O 3.189106 3.189106 4.268644 5.110987 5.110987 17 O 3.737032 3.737032 5.067745 6.112353 6.112353 18 H 3.331529 2.171438 2.784248 4.128525 4.827109 19 H 2.171438 3.331529 4.518597 4.827109 4.128525 6 7 8 9 10 6 C 0.000000 7 C 2.561238 0.000000 8 C 3.748484 2.652890 0.000000 9 H 3.912002 4.607712 2.822413 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 2.822413 4.607712 5.000206 4.313101 13 H 3.082975 1.107424 3.170369 5.178924 5.940437 14 H 4.347190 3.170369 1.107424 3.191872 5.198757 15 S 3.878027 1.784765 1.784765 4.397988 5.853604 16 O 4.268644 2.639472 2.639472 4.745005 6.043098 17 O 5.067745 2.661931 2.661931 5.477857 7.123092 18 H 4.518597 3.622720 1.106768 2.675999 4.858838 19 H 2.784248 1.106768 3.622720 5.439548 5.894757 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 5.198757 3.191872 0.000000 14 H 5.940437 5.178923 3.326504 0.000000 15 S 5.853604 4.397988 2.439233 2.439233 0.000000 16 O 6.043098 4.745005 3.561268 3.561268 1.445149 17 O 7.123092 5.477857 2.784357 2.784357 1.444824 18 H 5.894757 5.439548 4.239586 1.747435 2.442173 19 H 4.858838 2.675999 1.747435 4.239586 2.442173 16 17 18 19 16 O 0.000000 17 O 2.489179 0.000000 18 H 2.822075 3.246273 0.000000 19 H 2.822075 3.246273 4.485359 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925797 0.7034214 0.6267556 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5304528454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.964485400010E-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 0.000160438 -0.000000279 0.000770615 2 6 0.000160439 0.000000279 0.000770608 3 6 0.000308021 -0.000034922 -0.000138242 4 6 0.000476755 0.000011685 -0.001163951 5 6 0.000476757 -0.000011685 -0.001163959 6 6 0.000308020 0.000034922 -0.000138238 7 6 0.000168781 -0.000115284 0.001251285 8 6 0.000168781 0.000115285 0.001251284 9 1 0.000025324 -0.000002976 -0.000012845 10 1 0.000040471 -0.000003981 -0.000169907 11 1 0.000040472 0.000003981 -0.000169909 12 1 0.000025324 0.000002976 -0.000012844 13 1 0.000027998 -0.000079757 0.000141099 14 1 0.000027997 0.000079759 0.000141099 15 16 -0.000715946 -0.000000002 0.000189299 16 8 -0.002586324 0.000000001 -0.000036588 17 8 0.000839463 -0.000000001 -0.001829409 18 1 0.000023614 -0.000043675 0.000160302 19 1 0.000023613 0.000043674 0.000160301 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586324 RMS 0.000582077 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 = 0.006105979 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.69875 # 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 0.710589 -0.711556 -0.306932 2 6 0 0.710589 0.711556 -0.306933 3 6 0 1.898586 1.411760 -0.126990 4 6 0 3.089901 0.697424 0.075993 5 6 0 3.089901 -0.697424 0.075993 6 6 0 1.898586 -1.411760 -0.126989 7 6 0 -0.646460 -1.327406 -0.399024 8 6 0 -0.646460 1.327405 -0.399025 9 1 0 1.905216 2.499980 -0.123637 10 1 0 4.018902 1.241838 0.241970 11 1 0 4.018902 -1.241837 0.241970 12 1 0 1.905216 -2.499980 -0.123635 13 1 0 -0.879496 -1.672148 -1.425428 14 1 0 -0.879496 1.672146 -1.425429 15 16 0 -1.708026 0.000000 0.144583 16 8 0 -1.766465 0.000000 1.588554 17 8 0 -2.943359 -0.000001 -0.604957 18 1 0 -0.738515 2.239411 0.221451 19 1 0 -0.738515 -2.239411 0.221453 --------------------------------------------------------------------- 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 1.493095 2.451005 3.748905 4.276209 3.818758 8 C 2.451005 1.493095 2.560933 3.818758 4.276209 9 H 3.431427 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 3.431427 3.911748 3.415659 2.166227 13 H 2.168442 3.075946 4.349042 4.860581 4.354362 14 H 3.075946 2.168442 3.077578 4.354362 4.860581 15 S 2.561226 2.561226 3.882586 4.848836 4.848836 16 O 3.199216 3.199215 4.285879 5.134056 5.134056 17 O 3.734497 3.734497 5.066158 6.111491 6.111491 18 H 3.329759 2.171045 2.785807 4.129849 4.827310 19 H 2.171045 3.329759 4.517385 4.827310 4.129849 6 7 8 9 10 6 C 0.000000 7 C 2.560933 0.000000 8 C 3.748905 2.654811 0.000000 9 H 3.911748 4.608229 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 4.608229 4.999961 4.313066 13 H 3.077578 1.107546 3.178856 5.182271 5.938504 14 H 4.349042 3.178856 1.107546 3.183488 5.192272 15 S 3.882586 1.784499 1.784499 4.401973 5.860832 16 O 4.285879 2.639486 2.639486 4.760540 6.068437 17 O 5.066158 2.660857 2.660857 5.476336 7.122677 18 H 4.517385 3.621553 1.106896 2.678861 4.860925 19 H 2.785807 1.106896 3.621553 5.437851 5.895128 11 12 13 14 15 11 H 0.000000 12 H 2.486818 0.000000 13 H 5.192272 3.183488 0.000000 14 H 5.938504 5.182271 3.344294 0.000000 15 S 5.860832 4.401973 2.438744 2.438744 0.000000 16 O 6.068437 4.760540 3.559057 3.559057 1.445154 17 O 7.122677 5.476336 2.780068 2.780069 1.444942 18 H 5.895128 5.437851 4.246455 1.747535 2.441479 19 H 4.860925 2.678861 1.747535 4.246455 2.441479 16 17 18 19 16 O 0.000000 17 O 2.489291 0.000000 18 H 2.817909 3.249500 0.000000 19 H 2.817909 3.249500 4.478822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946543 0.7019928 0.6253683 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4498335589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.967436412017E-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 0.000154530 -0.000000738 0.000739548 2 6 0.000154529 0.000000740 0.000739555 3 6 0.000290406 -0.000034141 -0.000136063 4 6 0.000444029 0.000011619 -0.001121487 5 6 0.000444027 -0.000011620 -0.001121478 6 6 0.000290406 0.000034142 -0.000136065 7 6 0.000162066 -0.000110905 0.001214978 8 6 0.000162066 0.000110907 0.001214980 9 1 0.000023841 -0.000002914 -0.000012621 10 1 0.000036787 -0.000003946 -0.000163437 11 1 0.000036786 0.000003946 -0.000163435 12 1 0.000023841 0.000002914 -0.000012622 13 1 0.000026715 -0.000077146 0.000138635 14 1 0.000026716 0.000077145 0.000138634 15 16 -0.000674859 0.000000002 0.000184199 16 8 -0.002490335 -0.000000002 -0.000059489 17 8 0.000842449 0.000000000 -0.001754362 18 1 0.000022999 -0.000044005 0.000155264 19 1 0.000023000 0.000044006 0.000155265 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490335 RMS 0.000560919 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 = 0.006394198 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94305 # 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 0.711827 -0.711470 -0.300244 2 6 0 0.711827 0.711470 -0.300245 3 6 0 1.901143 1.411630 -0.128252 4 6 0 3.093970 0.697439 0.065826 5 6 0 3.093970 -0.697439 0.065826 6 6 0 1.901143 -1.411630 -0.128251 7 6 0 -0.644912 -1.328360 -0.387941 8 6 0 -0.644912 1.328360 -0.387942 9 1 0 1.907744 2.499859 -0.125022 10 1 0 4.024220 1.241872 0.224571 11 1 0 4.024220 -1.241871 0.224572 12 1 0 1.907744 -2.499859 -0.125020 13 1 0 -0.876925 -1.681114 -1.411982 14 1 0 -0.876926 1.681113 -1.411984 15 16 0 -1.710173 0.000000 0.145156 16 8 0 -1.783436 0.000000 1.588460 17 8 0 -2.937840 -0.000001 -0.617092 18 1 0 -0.736085 2.236025 0.239219 19 1 0 -0.736084 -2.236024 0.239221 --------------------------------------------------------------------- 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 2.166165 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 3.911496 3.415592 2.166165 13 H 2.168019 3.079700 4.350942 4.858955 4.349660 14 H 3.079700 2.168019 3.072174 4.349660 4.858955 15 S 2.563329 2.563329 3.887037 4.855152 4.855152 16 O 3.209320 3.209320 4.303013 5.156930 5.156930 17 O 3.731843 3.731843 5.064328 6.110280 6.110280 18 H 3.327941 2.170654 2.787406 4.131177 4.827483 19 H 2.170654 3.327941 4.516125 4.827483 4.131177 6 7 8 9 10 6 C 0.000000 7 C 2.560619 0.000000 8 C 3.749317 2.656720 0.000000 9 H 3.911496 4.608735 2.820920 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 2.820920 4.608735 4.999719 4.313031 13 H 3.072174 1.107667 3.187385 5.185672 5.936614 14 H 4.350942 3.187385 1.107667 3.175059 5.185795 15 S 3.887037 1.784241 1.784241 4.405861 5.867863 16 O 4.303013 2.639496 2.639496 4.775995 6.093546 17 O 5.064328 2.659806 2.659806 5.474588 7.121862 18 H 4.516126 3.620287 1.107022 2.681811 4.863029 19 H 2.787406 1.107022 3.620287 5.436092 5.895462 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 5.185795 3.175059 0.000000 14 H 5.936614 5.185672 3.362227 0.000000 15 S 5.867863 4.405861 2.438263 2.438263 0.000000 16 O 6.093546 4.775995 3.556763 3.556763 1.445161 17 O 7.121862 5.474588 2.775853 2.775853 1.445057 18 H 5.895462 5.436092 4.253267 1.747636 2.440799 19 H 4.863029 2.681811 1.747636 4.253267 2.440799 16 17 18 19 16 O 0.000000 17 O 2.489399 0.000000 18 H 2.813752 3.252814 0.000000 19 H 2.813752 3.252814 4.472049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966471 0.7006035 0.6240197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3713110821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.970281338408E-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 0.000148658 -0.000001204 0.000709299 2 6 0.000148658 0.000001204 0.000709293 3 6 0.000273377 -0.000033371 -0.000133693 4 6 0.000412756 0.000011543 -0.001079788 5 6 0.000412758 -0.000011543 -0.001079795 6 6 0.000273376 0.000033371 -0.000133690 7 6 0.000155446 -0.000106523 0.001178744 8 6 0.000155446 0.000106523 0.001178742 9 1 0.000022409 -0.000002852 -0.000012379 10 1 0.000033282 -0.000003912 -0.000157101 11 1 0.000033283 0.000003912 -0.000157102 12 1 0.000022409 0.000002852 -0.000012378 13 1 0.000025489 -0.000074497 0.000136130 14 1 0.000025488 0.000074499 0.000136131 15 16 -0.000635454 -0.000000002 0.000178965 16 8 -0.002395747 0.000000001 -0.000081057 17 8 0.000843610 -0.000000001 -0.001680712 18 1 0.000022378 -0.000044297 0.000150197 19 1 0.000022377 0.000044296 0.000150195 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395747 RMS 0.000540168 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 = 0.006701956 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.18736 # 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 0.713058 -0.711385 -0.293588 2 6 0 0.713058 0.711385 -0.293588 3 6 0 1.903638 1.411502 -0.129536 4 6 0 3.097900 0.697455 0.055668 5 6 0 3.097901 -0.697454 0.055669 6 6 0 1.903638 -1.411502 -0.129535 7 6 0 -0.643367 -1.329308 -0.376785 8 6 0 -0.643368 1.329307 -0.376786 9 1 0 1.910207 2.499740 -0.126430 10 1 0 4.029337 1.241906 0.207214 11 1 0 4.029337 -1.241905 0.207215 12 1 0 1.910208 -2.499740 -0.126428 13 1 0 -0.874402 -1.690148 -1.398356 14 1 0 -0.874402 1.690147 -1.398357 15 16 0 -1.712260 0.000000 0.145733 16 8 0 -1.800381 0.000000 1.588217 17 8 0 -2.932111 -0.000001 -0.629170 18 1 0 -0.733636 2.232518 0.257121 19 1 0 -0.733636 -2.232518 0.257123 --------------------------------------------------------------------- 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 1.403719 0.000000 5 C 2.410321 2.791824 2.430692 1.394909 0.000000 6 C 1.390883 2.439476 2.823004 2.430692 1.403719 7 C 1.492863 2.451782 3.749721 4.276899 3.818814 8 C 2.451782 1.492863 2.560297 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 2.167607 3.083488 4.352889 4.857368 4.344976 14 H 3.083489 2.167607 3.066766 4.344976 4.857368 15 S 2.565393 2.565393 3.891379 4.861296 4.861296 16 O 3.219415 3.219415 4.320042 5.179605 5.179605 17 O 3.729067 3.729067 5.062256 6.108722 6.108722 18 H 3.326074 2.170265 2.789047 4.132514 4.827628 19 H 2.170265 3.326074 4.514820 4.827628 4.132514 6 7 8 9 10 6 C 0.000000 7 C 2.560297 0.000000 8 C 3.749721 2.658615 0.000000 9 H 3.911249 4.609233 2.820166 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 2.820166 4.609233 4.999480 4.312997 13 H 3.066766 1.107786 3.195949 5.189124 5.934766 14 H 4.352889 3.195949 1.107786 3.166590 5.179328 15 S 3.891379 1.783989 1.783989 4.409654 5.874696 16 O 4.320042 2.639502 2.639502 4.791365 6.118424 17 O 5.062256 2.658778 2.658778 5.472613 7.120648 18 H 4.514820 3.618921 1.107148 2.684852 4.865153 19 H 2.789047 1.107148 3.618921 5.434270 5.895763 11 12 13 14 15 11 H 0.000000 12 H 2.486801 0.000000 13 H 5.179328 3.166590 0.000000 14 H 5.934766 5.189124 3.380295 0.000000 15 S 5.874696 4.409654 2.437790 2.437790 0.000000 16 O 6.118424 4.791365 3.554385 3.554385 1.445172 17 O 7.120648 5.472613 2.771716 2.771716 1.445168 18 H 5.895763 5.434270 4.260015 1.747739 2.440133 19 H 4.865153 2.684852 1.747739 4.260015 2.440133 16 17 18 19 16 O 0.000000 17 O 2.489501 0.000000 18 H 2.809607 3.256216 0.000000 19 H 2.809607 3.256216 4.465036 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985599 0.6992534 0.6227095 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2948891677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.973022118074E-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 0.000142847 -0.000001693 0.000679821 2 6 0.000142846 0.000001694 0.000679827 3 6 0.000256906 -0.000032608 -0.000131147 4 6 0.000382921 0.000011431 -0.001038881 5 6 0.000382920 -0.000011432 -0.001038873 6 6 0.000256907 0.000032608 -0.000131150 7 6 0.000148929 -0.000102147 0.001142605 8 6 0.000148929 0.000102149 0.001142607 9 1 0.000021026 -0.000002792 -0.000012117 10 1 0.000029959 -0.000003877 -0.000150904 11 1 0.000029958 0.000003877 -0.000150903 12 1 0.000021026 0.000002792 -0.000012118 13 1 0.000024315 -0.000071820 0.000133589 14 1 0.000024316 0.000071818 0.000133589 15 16 -0.000597725 0.000000002 0.000173618 16 8 -0.002302608 -0.000000003 -0.000101286 17 8 0.000843029 0.000000000 -0.001608477 18 1 0.000021748 -0.000044543 0.000145098 19 1 0.000021750 0.000044544 0.000145101 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302608 RMS 0.000519824 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 = 0.007030394 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43166 # 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 0.714282 -0.711301 -0.286962 2 6 0 0.714281 0.711300 -0.286962 3 6 0 1.906069 1.411376 -0.130844 4 6 0 3.101693 0.697471 0.045521 5 6 0 3.101693 -0.697470 0.045522 6 6 0 1.906069 -1.411376 -0.130843 7 6 0 -0.641827 -1.330247 -0.365557 8 6 0 -0.641827 1.330247 -0.365558 9 1 0 1.912606 2.499623 -0.127862 10 1 0 4.034255 1.241939 0.189899 11 1 0 4.034256 -1.241938 0.189900 12 1 0 1.912606 -2.499623 -0.127860 13 1 0 -0.871925 -1.699245 -1.384549 14 1 0 -0.871926 1.699244 -1.384550 15 16 0 -1.714288 0.000000 0.146313 16 8 0 -1.817295 0.000000 1.587824 17 8 0 -2.926173 -0.000001 -0.641187 18 1 0 -0.731170 2.228889 0.275154 19 1 0 -0.731170 -2.228889 0.275156 --------------------------------------------------------------------- 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 3.750115 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 3.881336 3.395762 2.158880 1.089478 2.156808 11 H 3.395762 3.881336 3.416450 2.156808 1.089478 12 H 2.158562 3.430936 3.911005 3.415464 2.166043 13 H 2.167207 3.087309 4.354882 4.855821 4.340311 14 H 3.087309 2.167207 3.061356 4.340311 4.855820 15 S 2.567416 2.567416 3.895611 4.867268 4.867268 16 O 3.229497 3.229497 4.336962 5.202077 5.202077 17 O 3.726169 3.726169 5.059940 6.106816 6.106816 18 H 3.324157 2.169880 2.790733 4.133862 4.827748 19 H 2.169880 3.324157 4.513468 4.827748 4.133862 6 7 8 9 10 6 C 0.000000 7 C 2.559970 0.000000 8 C 3.750115 2.660493 0.000000 9 H 3.911005 4.609721 2.819409 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 2.819409 4.609721 4.999245 4.312963 13 H 3.061356 1.107903 3.204545 5.192626 5.932964 14 H 4.354881 3.204545 1.107903 3.158083 5.172875 15 S 3.895611 1.783744 1.783744 4.413349 5.881332 16 O 4.336962 2.639504 2.639504 4.806646 6.143065 17 O 5.059940 2.657774 2.657774 5.470411 7.119036 18 H 4.513468 3.617449 1.107272 2.687986 4.867301 19 H 2.790733 1.107272 3.617449 5.432384 5.896031 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 5.172875 3.158083 0.000000 14 H 5.932964 5.192626 3.398489 0.000000 15 S 5.881332 4.413349 2.437324 2.437324 0.000000 16 O 6.143065 4.806646 3.551923 3.551923 1.445186 17 O 7.119036 5.470411 2.767662 2.767662 1.445276 18 H 5.896032 5.432384 4.266692 1.747842 2.439481 19 H 4.867301 2.687986 1.747842 4.266692 2.439481 16 17 18 19 16 O 0.000000 17 O 2.489599 0.000000 18 H 2.805479 3.259703 0.000000 19 H 2.805479 3.259703 4.457777 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003944 0.6979424 0.6214376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2205701296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.975660682012E-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 0.000137079 -0.000002164 0.000651128 2 6 0.000137080 0.000002164 0.000651121 3 6 0.000241051 -0.000031862 -0.000128446 4 6 0.000354450 0.000011339 -0.000998734 5 6 0.000354451 -0.000011339 -0.000998742 6 6 0.000241051 0.000031862 -0.000128442 7 6 0.000142513 -0.000097786 0.001106590 8 6 0.000142513 0.000097786 0.001106588 9 1 0.000019697 -0.000002733 -0.000011843 10 1 0.000026798 -0.000003845 -0.000144841 11 1 0.000026798 0.000003845 -0.000144843 12 1 0.000019697 0.000002733 -0.000011842 13 1 0.000023194 -0.000069111 0.000131011 14 1 0.000023192 0.000069114 0.000131012 15 16 -0.000561563 -0.000000003 0.000168201 16 8 -0.002210967 0.000000002 -0.000120188 17 8 0.000840734 -0.000000001 -0.001537696 18 1 0.000021116 -0.000044748 0.000139986 19 1 0.000021115 0.000044747 0.000139983 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210967 RMS 0.000499884 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 = 0.007381861 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.67597 # 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 0.715496 -0.711217 -0.280367 2 6 0 0.715496 0.711217 -0.280367 3 6 0 1.908436 1.411252 -0.132174 4 6 0 3.105348 0.697487 0.035384 5 6 0 3.105348 -0.697486 0.035385 6 6 0 1.908436 -1.411252 -0.132173 7 6 0 -0.640291 -1.331177 -0.354258 8 6 0 -0.640291 1.331177 -0.354259 9 1 0 1.914938 2.499508 -0.129315 10 1 0 4.038976 1.241970 0.172626 11 1 0 4.038976 -1.241969 0.172626 12 1 0 1.914938 -2.499507 -0.129313 13 1 0 -0.869495 -1.708402 -1.370561 14 1 0 -0.869495 1.708401 -1.370563 15 16 0 -1.716257 0.000000 0.146895 16 8 0 -1.834175 0.000000 1.587280 17 8 0 -2.920027 -0.000001 -0.653142 18 1 0 -0.728688 2.225135 0.293312 19 1 0 -0.728688 -2.225135 0.293313 --------------------------------------------------------------------- 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 3.750500 4.277512 3.818796 8 C 2.452548 1.492638 2.559638 3.818796 4.277513 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 3.091161 4.356919 4.854314 4.335668 14 H 3.091161 2.166818 3.055946 4.335668 4.854314 15 S 2.569398 2.569398 3.899733 4.873069 4.873069 16 O 3.239561 3.239561 4.353767 5.224343 5.224343 17 O 3.723147 3.723147 5.057381 6.104565 6.104565 18 H 3.322189 2.169498 2.792466 4.135223 4.827844 19 H 2.169498 3.322189 4.512070 4.827844 4.135223 6 7 8 9 10 6 C 0.000000 7 C 2.559638 0.000000 8 C 3.750500 2.662354 0.000000 9 H 3.910766 4.610199 2.818651 0.000000 10 H 3.416385 5.366026 4.709682 2.486786 0.000000 11 H 2.158879 4.709682 5.366026 4.312929 2.483940 12 H 1.088279 2.818651 4.610199 4.999015 4.312929 13 H 3.055946 1.108019 3.213167 5.196177 5.931206 14 H 4.356919 3.213167 1.108019 3.149541 5.166437 15 S 3.899733 1.783505 1.783505 4.416946 5.887772 16 O 4.353767 2.639501 2.639501 4.821834 6.167466 17 O 5.057381 2.656795 2.656795 5.467982 7.117030 18 H 4.512070 3.615870 1.107395 2.691217 4.869476 19 H 2.792466 1.107395 3.615870 5.430434 5.896270 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 5.166437 3.149541 0.000000 14 H 5.931206 5.196177 3.416803 0.000000 15 S 5.887772 4.416946 2.436867 2.436867 0.000000 16 O 6.167466 4.821834 3.549376 3.549376 1.445203 17 O 7.117030 5.467982 2.763695 2.763695 1.445380 18 H 5.896270 5.430434 4.273291 1.747947 2.438843 19 H 4.869476 2.691217 1.747947 4.273291 2.438843 16 17 18 19 16 O 0.000000 17 O 2.489692 0.000000 18 H 2.801371 3.263276 0.000000 19 H 2.801371 3.263276 4.450270 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021524 0.6966703 0.6202037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1483569177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.978198951193E-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 0.000131383 -0.000002633 0.000623177 2 6 0.000131382 0.000002634 0.000623184 3 6 0.000225776 -0.000031130 -0.000125596 4 6 0.000327328 0.000011241 -0.000959377 5 6 0.000327327 -0.000011242 -0.000959369 6 6 0.000225776 0.000031130 -0.000125599 7 6 0.000136207 -0.000093448 0.001070717 8 6 0.000136208 0.000093450 0.001070720 9 1 0.000018419 -0.000002674 -0.000011554 10 1 0.000023802 -0.000003813 -0.000138915 11 1 0.000023801 0.000003813 -0.000138913 12 1 0.000018419 0.000002674 -0.000011555 13 1 0.000022119 -0.000066383 0.000128398 14 1 0.000022120 0.000066381 0.000128398 15 16 -0.000526966 0.000000003 0.000162728 16 8 -0.002120860 -0.000000004 -0.000137767 17 8 0.000836804 0.000000000 -0.001468384 18 1 0.000020477 -0.000044906 0.000134852 19 1 0.000020478 0.000044907 0.000134855 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120860 RMS 0.000480347 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 = 0.007757610 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.92027 # 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 0.716701 -0.711135 -0.273802 2 6 0 0.716701 0.711135 -0.273802 3 6 0 1.910738 1.411130 -0.133525 4 6 0 3.108866 0.697504 0.025258 5 6 0 3.108866 -0.697503 0.025259 6 6 0 1.910738 -1.411130 -0.133524 7 6 0 -0.638760 -1.332097 -0.342890 8 6 0 -0.638760 1.332096 -0.342891 9 1 0 1.917203 2.499394 -0.130789 10 1 0 4.043500 1.242001 0.155394 11 1 0 4.043500 -1.242000 0.155395 12 1 0 1.917203 -2.499394 -0.130787 13 1 0 -0.867110 -1.717615 -1.356393 14 1 0 -0.867110 1.717613 -1.356395 15 16 0 -1.718167 0.000000 0.147480 16 8 0 -1.851018 0.000000 1.586584 17 8 0 -2.913675 -0.000001 -0.665032 18 1 0 -0.726191 2.221255 0.311590 19 1 0 -0.726190 -2.221255 0.311592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422269 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 3.750876 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 3.910530 3.415343 2.165923 13 H 2.166440 3.095041 4.359001 4.852849 4.331048 14 H 3.095041 2.166440 3.050538 4.331048 4.852849 15 S 2.571337 2.571337 3.903743 4.878699 4.878699 16 O 3.249605 3.249605 4.370455 5.246399 5.246399 17 O 3.720000 3.720000 5.054577 6.101967 6.101967 18 H 3.320170 2.169121 2.794248 4.136601 4.827918 19 H 2.169120 3.320170 4.510625 4.827918 4.136601 6 7 8 9 10 6 C 0.000000 7 C 2.559301 0.000000 8 C 3.750876 2.664193 0.000000 9 H 3.910530 4.610668 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 4.610668 4.998788 4.312896 13 H 3.050538 1.108132 3.221811 5.199775 5.929495 14 H 4.359001 3.221811 1.108132 3.140969 5.160019 15 S 3.903743 1.783274 1.783274 4.420444 5.894017 16 O 4.370455 2.639493 2.639493 4.836924 6.191624 17 O 5.054577 2.655841 2.655841 5.465324 7.114628 18 H 4.510625 3.614180 1.107517 2.694549 4.871682 19 H 2.794248 1.107517 3.614180 5.428421 5.896480 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.160019 3.140969 0.000000 14 H 5.929495 5.199775 3.435228 0.000000 15 S 5.894017 4.420444 2.436418 2.436418 0.000000 16 O 6.191624 4.836924 3.546744 3.546744 1.445223 17 O 7.114628 5.465324 2.759820 2.759820 1.445480 18 H 5.896481 5.428421 4.279803 1.748052 2.438221 19 H 4.871682 2.694549 1.748052 4.279803 2.438221 16 17 18 19 16 O 0.000000 17 O 2.489781 0.000000 18 H 2.797287 3.266933 0.000000 19 H 2.797287 3.266933 4.442509 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038355 0.6954372 0.6190077 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0782517453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.980638833299E-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 0.000125763 -0.000003106 0.000595982 2 6 0.000125764 0.000003106 0.000595976 3 6 0.000211077 -0.000030412 -0.000122623 4 6 0.000301517 0.000011135 -0.000920775 5 6 0.000301518 -0.000011135 -0.000920783 6 6 0.000211076 0.000030412 -0.000122620 7 6 0.000130014 -0.000089144 0.001035016 8 6 0.000130014 0.000089145 0.001035014 9 1 0.000017191 -0.000002617 -0.000011256 10 1 0.000020963 -0.000003781 -0.000133117 11 1 0.000020964 0.000003781 -0.000133119 12 1 0.000017191 0.000002617 -0.000011255 13 1 0.000021095 -0.000063631 0.000125752 14 1 0.000021094 0.000063633 0.000125752 15 16 -0.000493899 -0.000000004 0.000157215 16 8 -0.002032316 0.000000002 -0.000154033 17 8 0.000831303 0.000000000 -0.001400553 18 1 0.000019836 -0.000045019 0.000129714 19 1 0.000019835 0.000045018 0.000129712 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032316 RMS 0.000461208 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 = 0.008159634 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.16458 # 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 0.717896 -0.711053 -0.267267 2 6 0 0.717895 0.711053 -0.267267 3 6 0 1.912974 1.411011 -0.134897 4 6 0 3.112246 0.697521 0.015143 5 6 0 3.112247 -0.697520 0.015144 6 6 0 1.912975 -1.411011 -0.134896 7 6 0 -0.637234 -1.333005 -0.331455 8 6 0 -0.637234 1.333004 -0.331456 9 1 0 1.919401 2.499283 -0.132283 10 1 0 4.047828 1.242031 0.138204 11 1 0 4.047828 -1.242030 0.138205 12 1 0 1.919401 -2.499283 -0.132281 13 1 0 -0.864770 -1.726878 -1.342045 14 1 0 -0.864770 1.726877 -1.342046 15 16 0 -1.720018 0.000000 0.148066 16 8 0 -1.867821 0.000000 1.585734 17 8 0 -2.907115 -0.000001 -0.676854 18 1 0 -0.723679 2.217246 0.329985 19 1 0 -0.723679 -2.217245 0.329987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422107 0.000000 3 C 2.439035 1.391286 0.000000 4 C 2.792267 2.410986 1.403508 0.000000 5 C 2.410986 2.792267 2.430364 1.395041 0.000000 6 C 1.391286 2.439035 2.822021 2.430364 1.403508 7 C 1.492421 2.453298 3.751242 4.278057 3.818714 8 C 2.453298 1.492421 2.558962 3.818714 4.278057 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 3.098949 4.361125 4.851425 4.326453 14 H 3.098949 2.166074 3.045134 4.326453 4.851425 15 S 2.573232 2.573232 3.907641 4.884157 4.884157 16 O 3.259623 3.259623 4.387019 5.268241 5.268241 17 O 3.716727 3.716727 5.051528 6.099025 6.099025 18 H 3.318099 2.168747 2.796082 4.137997 4.827972 19 H 2.168747 3.318099 4.509135 4.827972 4.137997 6 7 8 9 10 6 C 0.000000 7 C 2.558962 0.000000 8 C 3.751242 2.666009 0.000000 9 H 3.910300 4.611126 2.817137 0.000000 10 H 3.416257 5.366675 4.709423 2.486775 0.000000 11 H 2.158874 4.709423 5.366675 4.312864 2.484062 12 H 1.088294 2.817137 4.611126 4.998566 4.312864 13 H 3.045134 1.108242 3.230471 5.203419 5.927830 14 H 4.361125 3.230471 1.108242 3.132370 5.153623 15 S 3.907641 1.783049 1.783049 4.423843 5.900067 16 O 4.387019 2.639481 2.639481 4.851912 6.215536 17 O 5.051528 2.654912 2.654912 5.462438 7.111835 18 H 4.509135 3.612375 1.107637 2.697982 4.873921 19 H 2.796082 1.107637 3.612375 5.426344 5.896665 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 5.153623 3.132370 0.000000 14 H 5.927830 5.203419 3.453755 0.000000 15 S 5.900067 4.423843 2.435978 2.435978 0.000000 16 O 6.215536 4.851912 3.544024 3.544024 1.445245 17 O 7.111835 5.462438 2.756041 2.756041 1.445576 18 H 5.896665 5.426344 4.286222 1.748158 2.437615 19 H 4.873921 2.697982 1.748158 4.286222 2.437615 16 17 18 19 16 O 0.000000 17 O 2.489866 0.000000 18 H 2.793231 3.270672 0.000000 19 H 2.793231 3.270672 4.434491 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054455 0.6942427 0.6178495 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0102565536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.982982220394E-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 0.000120228 -0.000003572 0.000569505 2 6 0.000120228 0.000003574 0.000569511 3 6 0.000196952 -0.000029709 -0.000119526 4 6 0.000276983 0.000011025 -0.000882957 5 6 0.000276982 -0.000011026 -0.000882949 6 6 0.000196952 0.000029709 -0.000119529 7 6 0.000123936 -0.000084881 0.000999497 8 6 0.000123937 0.000084882 0.000999499 9 1 0.000016013 -0.000002561 -0.000010946 10 1 0.000018280 -0.000003750 -0.000127454 11 1 0.000018280 0.000003750 -0.000127452 12 1 0.000016013 0.000002561 -0.000010947 13 1 0.000020115 -0.000060866 0.000123073 14 1 0.000020116 0.000060864 0.000123072 15 16 -0.000462323 0.000000004 0.000151679 16 8 -0.001945361 -0.000000004 -0.000168999 17 8 0.000824286 0.000000000 -0.001334213 18 1 0.000019191 -0.000045082 0.000124566 19 1 0.000019192 0.000045083 0.000124568 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945361 RMS 0.000442464 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 = 0.008587237 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.40888 # 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 0.719079 -0.710973 -0.260761 2 6 0 0.719079 0.710973 -0.260762 3 6 0 1.915144 1.410894 -0.136289 4 6 0 3.115490 0.697538 0.005040 5 6 0 3.115490 -0.697537 0.005041 6 6 0 1.915144 -1.410894 -0.136288 7 6 0 -0.635714 -1.333900 -0.319953 8 6 0 -0.635714 1.333900 -0.319954 9 1 0 1.921530 2.499174 -0.133796 10 1 0 4.051962 1.242060 0.121057 11 1 0 4.051962 -1.242059 0.121058 12 1 0 1.921531 -2.499174 -0.133794 13 1 0 -0.862474 -1.736189 -1.327517 14 1 0 -0.862474 1.736187 -1.327518 15 16 0 -1.721810 0.000000 0.148653 16 8 0 -1.884581 0.000000 1.584728 17 8 0 -2.900350 -0.000001 -0.688606 18 1 0 -0.721154 2.213106 0.348491 19 1 0 -0.721154 -2.213106 0.348492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421947 0.000000 3 C 2.438931 1.391386 0.000000 4 C 2.792372 2.411144 1.403453 0.000000 5 C 2.411144 2.792372 2.430285 1.395075 0.000000 6 C 1.391386 2.438931 2.821788 2.430285 1.403453 7 C 1.492316 2.453666 3.751600 4.278305 3.818653 8 C 2.453666 1.492316 2.558620 3.818653 4.278305 9 H 3.430314 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 3.430314 3.910074 3.415228 2.165804 13 H 2.165720 3.102882 4.363291 4.850044 4.321887 14 H 3.102882 2.165720 3.039737 4.321887 4.850044 15 S 2.575081 2.575081 3.911426 4.889444 4.889444 16 O 3.269612 3.269612 4.403457 5.289866 5.289866 17 O 3.713327 3.713327 5.048233 6.095739 6.095739 18 H 3.315976 2.168378 2.797968 4.139414 4.828006 19 H 2.168378 3.315976 4.507599 4.828006 4.139414 6 7 8 9 10 6 C 0.000000 7 C 2.558620 0.000000 8 C 3.751600 2.667800 0.000000 9 H 3.910074 4.611574 2.816384 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 2.816384 4.611574 4.998348 4.312832 13 H 3.039737 1.108351 3.239143 5.207105 5.926214 14 H 4.363291 3.239143 1.108351 3.123748 5.147253 15 S 3.911426 1.782831 1.782831 4.427141 5.905923 16 O 4.403457 2.639464 2.639464 4.866794 6.239198 17 O 5.048233 2.654010 2.654010 5.459324 7.108650 18 H 4.507600 3.610453 1.107755 2.701521 4.876197 19 H 2.797968 1.107755 3.610453 5.424202 5.896824 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.147253 3.123748 0.000000 14 H 5.926214 5.207105 3.472376 0.000000 15 S 5.905923 4.427141 2.435547 2.435547 0.000000 16 O 6.239198 4.866794 3.541218 3.541218 1.445270 17 O 7.108650 5.459324 2.752362 2.752362 1.445669 18 H 5.896824 5.424202 4.292540 1.748264 2.437024 19 H 4.876197 2.701521 1.748264 4.292540 2.437024 16 17 18 19 16 O 0.000000 17 O 2.489947 0.000000 18 H 2.789208 3.274493 0.000000 19 H 2.789208 3.274493 4.426212 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069841 0.6930869 0.6167288 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9443754967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.985230986047E-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 0.000114784 -0.000004027 0.000543764 2 6 0.000114784 0.000004027 0.000543758 3 6 0.000183392 -0.000029023 -0.000116332 4 6 0.000253690 0.000010907 -0.000845892 5 6 0.000253691 -0.000010908 -0.000845899 6 6 0.000183391 0.000029022 -0.000116330 7 6 0.000118000 -0.000080712 0.000964186 8 6 0.000118000 0.000080713 0.000964184 9 1 0.000014887 -0.000002504 -0.000010627 10 1 0.000015745 -0.000003720 -0.000121915 11 1 0.000015746 0.000003720 -0.000121916 12 1 0.000014887 0.000002504 -0.000010626 13 1 0.000019182 -0.000058074 0.000120335 14 1 0.000019181 0.000058077 0.000120336 15 16 -0.000432206 -0.000000004 0.000146118 16 8 -0.001860034 0.000000002 -0.000182619 17 8 0.000815792 0.000000000 -0.001269390 18 1 0.000018544 -0.000045097 0.000119435 19 1 0.000018543 0.000045096 0.000119432 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860034 RMS 0.000424114 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 = 0.009039744 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.65319 # 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 0.720251 -0.710895 -0.254284 2 6 0 0.720250 0.710895 -0.254285 3 6 0 1.917246 1.410780 -0.137701 4 6 0 3.118597 0.697555 -0.005050 5 6 0 3.118597 -0.697555 -0.005050 6 6 0 1.917247 -1.410779 -0.137700 7 6 0 -0.634200 -1.334782 -0.308386 8 6 0 -0.634200 1.334781 -0.308387 9 1 0 1.923591 2.499068 -0.135328 10 1 0 4.055903 1.242088 0.103951 11 1 0 4.055903 -1.242087 0.103952 12 1 0 1.923592 -2.499068 -0.135326 13 1 0 -0.860221 -1.745541 -1.312810 14 1 0 -0.860222 1.745540 -1.312811 15 16 0 -1.723543 0.000000 0.149241 16 8 0 -1.901294 0.000000 1.583567 17 8 0 -2.893380 -0.000001 -0.700286 18 1 0 -0.718617 2.208834 0.367102 19 1 0 -0.718617 -2.208834 0.367103 --------------------------------------------------------------------- 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 2.792475 2.411299 1.403399 0.000000 5 C 2.411299 2.792475 2.430208 1.395110 0.000000 6 C 1.391485 2.438830 2.821559 2.430208 1.403399 7 C 1.492212 2.454028 3.751948 4.278538 3.818580 8 C 2.454028 1.492212 2.558278 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 3.106838 4.365498 4.848706 4.317350 14 H 3.106838 2.165378 3.034350 4.317350 4.848706 15 S 2.576884 2.576884 3.915097 4.894559 4.894559 16 O 3.279568 3.279568 4.419764 5.311270 5.311270 17 O 3.709799 3.709799 5.044693 6.092110 6.092110 18 H 3.313801 2.168014 2.799909 4.140854 4.828023 19 H 2.168014 3.313801 4.506019 4.828023 4.140854 6 7 8 9 10 6 C 0.000000 7 C 2.558278 0.000000 8 C 3.751948 2.669563 0.000000 9 H 3.909853 4.612011 2.815636 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 2.815636 4.612011 4.998135 4.312801 13 H 3.034350 1.108457 3.247821 5.210833 5.924645 14 H 4.365498 3.247821 1.108457 3.115106 5.140910 15 S 3.915097 1.782620 1.782620 4.430340 5.911584 16 O 4.419764 2.639443 2.639443 4.881566 6.262606 17 O 5.044693 2.653134 2.653134 5.455981 7.105076 18 H 4.506019 3.608410 1.107872 2.705168 4.878512 19 H 2.799909 1.107872 3.608410 5.421996 5.896961 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 5.140910 3.115106 0.000000 14 H 5.924645 5.210833 3.491082 0.000000 15 S 5.911584 4.430340 2.435125 2.435125 0.000000 16 O 6.262606 4.881566 3.538326 3.538326 1.445298 17 O 7.105076 5.455981 2.748787 2.748787 1.445757 18 H 5.896961 5.421996 4.298749 1.748371 2.436450 19 H 4.878513 2.705168 1.748370 4.298749 2.436450 16 17 18 19 16 O 0.000000 17 O 2.490024 0.000000 18 H 2.785222 3.278393 0.000000 19 H 2.785222 3.278393 4.417668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084530 0.6919696 0.6156455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8806049484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.987386981595E-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 0.000109448 -0.000004498 0.000518709 2 6 0.000109447 0.000004499 0.000518715 3 6 0.000170394 -0.000028354 -0.000113031 4 6 0.000231607 0.000010786 -0.000809596 5 6 0.000231606 -0.000010787 -0.000809590 6 6 0.000170395 0.000028354 -0.000113033 7 6 0.000112151 -0.000076552 0.000929092 8 6 0.000112152 0.000076553 0.000929094 9 1 0.000013808 -0.000002451 -0.000010301 10 1 0.000013355 -0.000003689 -0.000116508 11 1 0.000013354 0.000003689 -0.000116507 12 1 0.000013808 0.000002451 -0.000010302 13 1 0.000018290 -0.000055290 0.000117592 14 1 0.000018291 0.000055288 0.000117592 15 16 -0.000403500 0.000000004 0.000140582 16 8 -0.001776317 -0.000000003 -0.000195037 17 8 0.000805918 -0.000000001 -0.001206056 18 1 0.000017896 -0.000045059 0.000114291 19 1 0.000017897 0.000045060 0.000114293 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776317 RMS 0.000406147 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 = 0.009533235 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.89749 # 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 0.721409 -0.710817 -0.247835 2 6 0 0.721409 0.710817 -0.247836 3 6 0 1.919281 1.410668 -0.139131 4 6 0 3.121568 0.697573 -0.015129 5 6 0 3.121568 -0.697572 -0.015128 6 6 0 1.919281 -1.410668 -0.139130 7 6 0 -0.632692 -1.335648 -0.296756 8 6 0 -0.632692 1.335648 -0.296757 9 1 0 1.925583 2.498964 -0.136877 10 1 0 4.059651 1.242116 0.086888 11 1 0 4.059652 -1.242115 0.086889 12 1 0 1.925584 -2.498964 -0.136875 13 1 0 -0.858012 -1.754932 -1.297924 14 1 0 -0.858012 1.754931 -1.297926 15 16 0 -1.725217 0.000000 0.149830 16 8 0 -1.917957 0.000000 1.582249 17 8 0 -2.886205 -0.000001 -0.711891 18 1 0 -0.716069 2.204429 0.385813 19 1 0 -0.716068 -2.204428 0.385815 --------------------------------------------------------------------- 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 2.821335 2.430133 1.403344 7 C 1.492111 2.454385 3.752287 4.278757 3.818497 8 C 2.454385 1.492111 2.557936 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 3.110816 4.367743 4.847411 4.312845 14 H 3.110816 2.165048 3.028973 4.312845 4.847411 15 S 2.578639 2.578639 3.918653 4.899504 4.899504 16 O 3.289487 3.289487 4.435936 5.332451 5.332451 17 O 3.706142 3.706142 5.040906 6.088138 6.088138 18 H 3.311572 2.167655 2.801908 4.142321 4.828024 19 H 2.167655 3.311572 4.504393 4.828024 4.142321 6 7 8 9 10 6 C 0.000000 7 C 2.557936 0.000000 8 C 3.752287 2.671296 0.000000 9 H 3.909637 4.612438 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 4.612438 4.997928 4.312770 13 H 3.028973 1.108560 3.256499 5.214601 5.923125 14 H 4.367743 3.256499 1.108560 3.106449 5.134599 15 S 3.918653 1.782416 1.782416 4.433437 5.917053 16 O 4.435936 2.639418 2.639418 4.896224 6.285758 17 O 5.040906 2.652285 2.652285 5.452410 7.101114 18 H 4.504393 3.606244 1.107986 2.708926 4.880871 19 H 2.801908 1.107986 3.606244 5.419726 5.897077 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 5.134599 3.106449 0.000000 14 H 5.923125 5.214601 3.509863 0.000000 15 S 5.917053 4.433437 2.434712 2.434712 0.000000 16 O 6.285758 4.896224 3.535346 3.535346 1.445328 17 O 7.101114 5.452410 2.745321 2.745321 1.445842 18 H 5.897077 5.419726 4.304841 1.748477 2.435893 19 H 4.880871 2.708926 1.748477 4.304841 2.435893 16 17 18 19 16 O 0.000000 17 O 2.490097 0.000000 18 H 2.781276 3.282370 0.000000 19 H 2.781276 3.282370 4.408857 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098537 0.6908906 0.6145994 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8189485255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.989452026091E-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 0.000104214 -0.000004956 0.000494354 2 6 0.000104214 0.000004956 0.000494349 3 6 0.000157950 -0.000027703 -0.000109644 4 6 0.000210693 0.000010663 -0.000774041 5 6 0.000210694 -0.000010663 -0.000774047 6 6 0.000157949 0.000027702 -0.000109642 7 6 0.000106434 -0.000072463 0.000894237 8 6 0.000106434 0.000072464 0.000894236 9 1 0.000012778 -0.000002399 -0.000009970 10 1 0.000011102 -0.000003660 -0.000111224 11 1 0.000011102 0.000003660 -0.000111226 12 1 0.000012778 0.000002399 -0.000009969 13 1 0.000017443 -0.000052495 0.000114819 14 1 0.000017442 0.000052497 0.000114820 15 16 -0.000376170 -0.000000004 0.000135063 16 8 -0.001694243 0.000000003 -0.000206207 17 8 0.000794689 0.000000000 -0.001144226 18 1 0.000017249 -0.000044973 0.000109160 19 1 0.000017248 0.000044972 0.000109158 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694243 RMS 0.000388560 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 = 0.010063669 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.14179 # 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 0.722555 -0.710742 -0.241415 2 6 0 0.722554 0.710741 -0.241415 3 6 0 1.921246 1.410559 -0.140580 4 6 0 3.124402 0.697590 -0.025194 5 6 0 3.124402 -0.697590 -0.025194 6 6 0 1.921247 -1.410559 -0.140579 7 6 0 -0.631190 -1.336498 -0.285065 8 6 0 -0.631191 1.336498 -0.285066 9 1 0 1.927505 2.498863 -0.138442 10 1 0 4.063209 1.242142 0.069867 11 1 0 4.063209 -1.242141 0.069868 12 1 0 1.927506 -2.498862 -0.138440 13 1 0 -0.855845 -1.764355 -1.282861 14 1 0 -0.855845 1.764354 -1.282863 15 16 0 -1.726831 0.000000 0.150420 16 8 0 -1.934567 0.000000 1.580774 17 8 0 -2.878828 -0.000001 -0.723419 18 1 0 -0.713510 2.199888 0.404619 19 1 0 -0.713510 -2.199887 0.404621 --------------------------------------------------------------------- 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 2.454735 3.752617 4.278963 3.818405 8 C 2.454735 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 2.164730 3.114813 4.370025 4.846160 4.308373 14 H 3.114813 2.164730 3.023610 4.308373 4.846160 15 S 2.580345 2.580345 3.922095 4.904278 4.904278 16 O 3.299366 3.299366 4.451969 5.353403 5.353403 17 O 3.702356 3.702356 5.036873 6.083824 6.083824 18 H 3.309290 2.167302 2.803965 4.143815 4.828010 19 H 2.167302 3.309290 4.502722 4.828010 4.143815 6 7 8 9 10 6 C 0.000000 7 C 2.557596 0.000000 8 C 3.752617 2.672997 0.000000 9 H 3.909427 4.612853 2.814163 0.000000 10 H 3.416008 5.367751 4.708744 2.486759 0.000000 11 H 2.158855 4.708744 5.367751 4.312741 2.484282 12 H 1.088324 2.814163 4.612853 4.997725 4.312741 13 H 3.023610 1.108660 3.265173 5.218406 5.921654 14 H 4.370025 3.265173 1.108660 3.097779 5.128321 15 S 3.922095 1.782219 1.782219 4.436432 5.922328 16 O 4.451969 2.639389 2.639389 4.910765 6.308650 17 O 5.036873 2.651463 2.651463 5.448610 7.096766 18 H 4.502722 3.603952 1.108099 2.712796 4.883276 19 H 2.803965 1.108099 3.603952 5.417391 5.897174 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.128321 3.097779 0.000000 14 H 5.921654 5.218406 3.528709 0.000000 15 S 5.922328 4.436432 2.434309 2.434309 0.000000 16 O 6.308650 4.910765 3.532279 3.532279 1.445360 17 O 7.096766 5.448610 2.741967 2.741967 1.445922 18 H 5.897174 5.417391 4.310809 1.748583 2.435353 19 H 4.883276 2.712796 1.748583 4.310809 2.435353 16 17 18 19 16 O 0.000000 17 O 2.490167 0.000000 18 H 2.777377 3.286424 0.000000 19 H 2.777377 3.286424 4.399775 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111881 0.6898499 0.6135905 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7594068648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.991427928068E-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 0.000099096 -0.000005410 0.000470663 2 6 0.000099096 0.000005410 0.000470668 3 6 0.000146050 -0.000027068 -0.000106173 4 6 0.000190922 0.000010532 -0.000739244 5 6 0.000190921 -0.000010533 -0.000739237 6 6 0.000146050 0.000027069 -0.000106175 7 6 0.000100839 -0.000068448 0.000859626 8 6 0.000100839 0.000068449 0.000859628 9 1 0.000011793 -0.000002349 -0.000009631 10 1 0.000008984 -0.000003632 -0.000106067 11 1 0.000008984 0.000003632 -0.000106065 12 1 0.000011793 0.000002349 -0.000009632 13 1 0.000016635 -0.000049702 0.000112019 14 1 0.000016636 0.000049700 0.000112018 15 16 -0.000350192 0.000000005 0.000129580 16 8 -0.001613814 -0.000000004 -0.000216159 17 8 0.000782165 -0.000000001 -0.001083898 18 1 0.000016600 -0.000044833 0.000104038 19 1 0.000016601 0.000044833 0.000104040 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613814 RMS 0.000371348 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 = 0.010634697 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.38610 # 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 0.723686 -0.710667 -0.235021 2 6 0 0.723686 0.710667 -0.235022 3 6 0 1.923142 1.410453 -0.142046 4 6 0 3.127101 0.697608 -0.035247 5 6 0 3.127101 -0.697607 -0.035246 6 6 0 1.923143 -1.410453 -0.142045 7 6 0 -0.629696 -1.337331 -0.273314 8 6 0 -0.629696 1.337331 -0.273315 9 1 0 1.929357 2.498764 -0.140024 10 1 0 4.066577 1.242167 0.052887 11 1 0 4.066577 -1.242166 0.052888 12 1 0 1.929357 -2.498764 -0.140022 13 1 0 -0.853719 -1.773807 -1.267622 14 1 0 -0.853719 1.773806 -1.267623 15 16 0 -1.728387 0.000000 0.151009 16 8 0 -1.951120 0.000000 1.579139 17 8 0 -2.871248 -0.000001 -0.734868 18 1 0 -0.710942 2.195210 0.423515 19 1 0 -0.710942 -2.195210 0.423516 --------------------------------------------------------------------- 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 1.403235 0.000000 5 C 2.411739 2.792768 2.429987 1.395215 0.000000 6 C 1.391776 2.438543 2.820906 2.429987 1.403235 7 C 1.491917 2.455078 3.752937 4.279156 3.818304 8 C 2.455078 1.491917 2.557257 3.818304 4.279156 9 H 3.429740 2.158693 1.088331 2.165579 3.415019 10 H 3.882187 3.397102 2.158849 1.089462 2.157106 11 H 3.397102 3.882187 3.415948 2.157106 1.089462 12 H 2.158693 3.429740 3.909222 3.415019 2.165579 13 H 2.164425 3.118827 4.372344 4.844952 4.303938 14 H 3.118827 2.164425 3.018263 4.303938 4.844952 15 S 2.582001 2.582001 3.925420 4.908881 4.908881 16 O 3.309201 3.309201 4.467859 5.374126 5.374126 17 O 3.698438 3.698438 5.032594 6.079171 6.079171 18 H 3.306955 2.166955 2.806084 4.145341 4.827984 19 H 2.166955 3.306955 4.501007 4.827984 4.145341 6 7 8 9 10 6 C 0.000000 7 C 2.557257 0.000000 8 C 3.752937 2.674662 0.000000 9 H 3.909222 4.613258 2.813440 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 2.813440 4.613258 4.997528 4.312712 13 H 3.018263 1.108758 3.273837 5.222246 5.920232 14 H 4.372344 3.273837 1.108758 3.089103 5.122079 15 S 3.925420 1.782029 1.782029 4.439325 5.927412 16 O 4.467859 2.639356 2.639356 4.925185 6.331279 17 O 5.032594 2.650668 2.650668 5.444582 7.092034 18 H 4.501007 3.601530 1.108210 2.716781 4.885728 19 H 2.806083 1.108210 3.601530 5.414993 5.897254 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.122079 3.089103 0.000000 14 H 5.920232 5.222245 3.547613 0.000000 15 S 5.927412 4.439326 2.433916 2.433916 0.000000 16 O 6.331279 4.925185 3.529126 3.529126 1.445394 17 O 7.092034 5.444582 2.738730 2.738730 1.445998 18 H 5.897254 5.414993 4.316645 1.748689 2.434831 19 H 4.885728 2.716781 1.748689 4.316645 2.434831 16 17 18 19 16 O 0.000000 17 O 2.490234 0.000000 18 H 2.773528 3.290550 0.000000 19 H 2.773527 3.290550 4.390420 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124578 0.6888473 0.6126185 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7019801345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.chk" B after Tr= 0.000215 0.000000 0.000355 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) = -0.993316456655E-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 0.000094107 -0.000005879 0.000447642 2 6 0.000094108 0.000005879 0.000447634 3 6 0.000134670 -0.000026453 -0.000102636 4 6 0.000172263 0.000010381 -0.000705164 5 6 0.000172264 -0.000010381 -0.000705172 6 6 0.000134670 0.000026453 -0.000102633 7 6 0.000095362 -0.000064505 0.000825280 8 6 0.000095362 0.000064505 0.000825278 9 1 0.000010856 -0.000002300 -0.000009289 10 1 0.000006994 -0.000003604 -0.000101030 11 1 0.000006994 0.000003604 -0.000101032 12 1 0.000010857 0.000002300 -0.000009288 13 1 0.000015869 -0.000046907 0.000109188 14 1 0.000015868 0.000046910 0.000109189 15 16 -0.000325534 -0.000000005 0.000124136 16 8 -0.001535032 0.000000003 -0.000224929 17 8 0.000768414 0.000000000 -0.001025048 18 1 0.000015954 -0.000044641 0.000098938 19 1 0.000015953 0.000044640 0.000098935 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535032 RMS 0.000354503 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 = 0.011251905 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.63040 # 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 0.724802 -0.710595 -0.228654 2 6 0 0.724802 0.710595 -0.228655 3 6 0 1.924969 1.410350 -0.143528 4 6 0 3.129664 0.697625 -0.045286 5 6 0 3.129664 -0.697624 -0.045285 6 6 0 1.924969 -1.410350 -0.143527 7 6 0 -0.628209 -1.338146 -0.261505 8 6 0 -0.628209 1.338145 -0.261506 9 1 0 1.931138 2.498668 -0.141620 10 1 0 4.069755 1.242191 0.035950 11 1 0 4.069756 -1.242190 0.035951 12 1 0 1.931138 -2.498668 -0.141618 13 1 0 -0.851633 -1.783282 -1.252207 14 1 0 -0.851634 1.783281 -1.252208 15 16 0 -1.729883 0.000000 0.151598 16 8 0 -1.967615 0.000000 1.577345 17 8 0 -2.863467 -0.000001 -0.746236 18 1 0 -0.708367 2.190395 0.442494 19 1 0 -0.708366 -2.190394 0.442495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421190 0.000000 3 C 2.438453 1.391871 0.000000 4 C 2.792860 2.411878 1.403182 0.000000 5 C 2.411878 2.792860 2.429917 1.395250 0.000000 6 C 1.391871 2.438453 2.820700 2.429917 1.403182 7 C 1.491824 2.455414 3.753247 4.279337 3.818197 8 C 2.455414 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 3.882281 3.415888 2.157141 1.089460 12 H 2.158710 3.429605 3.909023 3.414972 2.165526 13 H 2.164132 3.122856 4.374697 4.843788 4.299539 14 H 3.122856 2.164132 3.012934 4.299540 4.843788 15 S 2.583605 2.583605 3.928629 4.913313 4.913313 16 O 3.318989 3.318989 4.483603 5.394614 5.394614 17 O 3.694389 3.694389 5.028068 6.074178 6.074178 18 H 3.304565 2.166615 2.808264 4.146898 4.827946 19 H 2.166615 3.304565 4.499248 4.827946 4.146898 6 7 8 9 10 6 C 0.000000 7 C 2.556922 0.000000 8 C 3.753247 2.676291 0.000000 9 H 3.909023 4.613650 2.812729 0.000000 10 H 3.415888 5.368192 4.708350 2.486755 0.000000 11 H 2.158842 4.708350 5.368192 4.312684 2.484382 12 H 1.088337 2.812729 4.613650 4.997336 4.312684 13 H 3.012934 1.108853 3.282486 5.226118 5.918860 14 H 4.374697 3.282486 1.108853 3.080422 5.115877 15 S 3.928629 1.781846 1.781846 4.442116 5.932303 16 O 4.483603 2.639320 2.639320 4.939479 6.353643 17 O 5.028068 2.649901 2.649901 5.440326 7.086920 18 H 4.499248 3.598977 1.108318 2.720883 4.888233 19 H 2.808264 1.108318 3.598977 5.412530 5.897319 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.115877 3.080422 0.000000 14 H 5.918860 5.226118 3.566563 0.000000 15 S 5.932303 4.442116 2.433534 2.433534 0.000000 16 O 6.353643 4.939479 3.525886 3.525886 1.445431 17 O 7.086920 5.440326 2.735613 2.735613 1.446070 18 H 5.897319 5.412530 4.322342 1.748794 2.434326 19 H 4.888233 2.720883 1.748794 4.322342 2.434326 16 17 18 19 16 O 0.000000 17 O 2.490297 0.000000 18 H 2.769733 3.294748 0.000000 19 H 2.769733 3.294748 4.380789 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136644 0.6878827 0.6116833 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6466689318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.995119347443E-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 0.000089219 -0.000006286 0.000425237 2 6 0.000089218 0.000006287 0.000425251 3 6 0.000123874 -0.000025860 -0.000099016 4 6 0.000154652 0.000010279 -0.000671835 5 6 0.000154650 -0.000010280 -0.000671823 6 6 0.000123875 0.000025860 -0.000099021 7 6 0.000090019 -0.000060663 0.000791202 8 6 0.000090018 0.000060665 0.000791206 9 1 0.000009964 -0.000002252 -0.000008940 10 1 0.000005131 -0.000003577 -0.000096113 11 1 0.000005130 0.000003577 -0.000096111 12 1 0.000009964 0.000002252 -0.000008942 13 1 0.000015137 -0.000044121 0.000106328 14 1 0.000015138 0.000044116 0.000106325 15 16 -0.000302185 0.000000006 0.000118718 16 8 -0.001457899 -0.000000005 -0.000232500 17 8 0.000753482 0.000000000 -0.000967677 18 1 0.000015305 -0.000044391 0.000093853 19 1 0.000015307 0.000044393 0.000093858 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457899 RMS 0.000338018 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 = 0.011916444 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.87471 # 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 0.725903 -0.710524 -0.222313 2 6 0 0.725903 0.710524 -0.222313 3 6 0 1.926724 1.410250 -0.145026 4 6 0 3.132092 0.697642 -0.055311 5 6 0 3.132092 -0.697642 -0.055310 6 6 0 1.926724 -1.410250 -0.145025 7 6 0 -0.626730 -1.338940 -0.249640 8 6 0 -0.626730 1.338940 -0.249641 9 1 0 1.932848 2.498575 -0.143231 10 1 0 4.072746 1.242215 0.019053 11 1 0 4.072747 -1.242214 0.019054 12 1 0 1.932848 -2.498575 -0.143229 13 1 0 -0.849588 -1.792775 -1.236618 14 1 0 -0.849588 1.792774 -1.236620 15 16 0 -1.731320 0.000000 0.152187 16 8 0 -1.984047 0.000000 1.575391 17 8 0 -2.855486 -0.000001 -0.757520 18 1 0 -0.705784 2.185440 0.461550 19 1 0 -0.705784 -2.185440 0.461552 --------------------------------------------------------------------- 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 3.126899 4.377083 4.842669 4.295181 14 H 3.126898 2.163852 3.007625 4.295181 4.842669 15 S 2.585158 2.585158 3.931721 4.917574 4.917574 16 O 3.328725 3.328725 4.499197 5.414865 5.414865 17 O 3.690209 3.690209 5.023295 6.068846 6.068846 18 H 3.302122 2.166281 2.810508 4.148491 4.827898 19 H 2.166281 3.302122 4.497446 4.827898 4.148491 6 7 8 9 10 6 C 0.000000 7 C 2.556591 0.000000 8 C 3.753547 2.677880 0.000000 9 H 3.908830 4.614031 2.812030 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 2.812030 4.614031 4.997150 4.312656 13 H 3.007625 1.108945 3.291114 5.230022 5.917537 14 H 4.377082 3.291114 1.108945 3.071743 5.109717 15 S 3.931721 1.781669 1.781669 4.444803 5.937004 16 O 4.499197 2.639282 2.639282 4.953645 6.375737 17 O 5.023295 2.649162 2.649162 5.435842 7.081425 18 H 4.497446 3.596290 1.108424 2.725104 4.890791 19 H 2.810508 1.108424 3.596289 5.410003 5.897370 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.109717 3.071743 0.000000 14 H 5.917537 5.230022 3.585549 0.000000 15 S 5.937004 4.444803 2.433161 2.433161 0.000000 16 O 6.375737 4.953645 3.522561 3.522561 1.445469 17 O 7.081425 5.435842 2.732619 2.732619 1.446138 18 H 5.897370 5.410003 4.327893 1.748899 2.433841 19 H 4.890790 2.725104 1.748899 4.327892 2.433841 16 17 18 19 16 O 0.000000 17 O 2.490357 0.000000 18 H 2.765998 3.299015 0.000000 19 H 2.765998 3.299015 4.370880 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148096 0.6869560 0.6107848 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5934732894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.996838299654E-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 0.000084452 -0.000006684 0.000403467 2 6 0.000084452 0.000006684 0.000403457 3 6 0.000113594 -0.000025286 -0.000095347 4 6 0.000138073 0.000010176 -0.000639195 5 6 0.000138074 -0.000010176 -0.000639204 6 6 0.000113592 0.000025286 -0.000095343 7 6 0.000084796 -0.000056922 0.000757411 8 6 0.000084797 0.000056921 0.000757407 9 1 0.000009118 -0.000002206 -0.000008593 10 1 0.000003386 -0.000003550 -0.000091310 11 1 0.000003387 0.000003550 -0.000091312 12 1 0.000009118 0.000002206 -0.000008591 13 1 0.000014468 -0.000041332 0.000103438 14 1 0.000014466 0.000041336 0.000103438 15 16 -0.000280081 -0.000000005 0.000113327 16 8 -0.001382411 0.000000004 -0.000238867 17 8 0.000737395 0.000000000 -0.000911785 18 1 0.000014662 -0.000044089 0.000088803 19 1 0.000014661 0.000044088 0.000088800 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382411 RMS 0.000321885 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 = 0.012634022 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.11901 # 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 0.726987 -0.710456 -0.215996 2 6 0 0.726987 0.710456 -0.215997 3 6 0 1.928408 1.410153 -0.146540 4 6 0 3.134385 0.697659 -0.065322 5 6 0 3.134385 -0.697659 -0.065322 6 6 0 1.928409 -1.410153 -0.146539 7 6 0 -0.625258 -1.339714 -0.237720 8 6 0 -0.625258 1.339714 -0.237721 9 1 0 1.934486 2.498485 -0.144855 10 1 0 4.075550 1.242237 0.002198 11 1 0 4.075551 -1.242236 0.002199 12 1 0 1.934486 -2.498485 -0.144853 13 1 0 -0.847581 -1.802282 -1.220857 14 1 0 -0.847581 1.802281 -1.220858 15 16 0 -1.732699 0.000000 0.152775 16 8 0 -2.000414 0.000000 1.573276 17 8 0 -2.847307 -0.000001 -0.768718 18 1 0 -0.703196 2.180346 0.480678 19 1 0 -0.703196 -2.180346 0.480680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420911 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 3.753838 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 3.397540 3.882459 3.415774 2.157208 1.089457 12 H 2.158741 3.429346 3.908643 3.414882 2.165423 13 H 2.163584 3.130952 4.379499 4.841592 4.290863 14 H 3.130952 2.163584 3.002340 4.290863 4.841592 15 S 2.586657 2.586657 3.934695 4.921666 4.921666 16 O 3.338407 3.338407 4.514636 5.434877 5.434877 17 O 3.685895 3.685895 5.018276 6.063178 6.063178 18 H 3.299624 2.165955 2.812818 4.150121 4.827842 19 H 2.165955 3.299624 4.495601 4.827842 4.150121 6 7 8 9 10 6 C 0.000000 7 C 2.556265 0.000000 8 C 3.753838 2.679428 0.000000 9 H 3.908643 4.614400 2.811346 0.000000 10 H 3.415774 5.368578 4.707936 2.486753 0.000000 11 H 2.158828 4.707936 5.368578 4.312630 2.484473 12 H 1.088350 2.811346 4.614400 4.996970 4.312630 13 H 3.002340 1.109033 3.299715 5.233954 5.916264 14 H 4.379499 3.299715 1.109033 3.063067 5.103601 15 S 3.934695 1.781500 1.781500 4.447387 5.941513 16 O 4.514636 2.639241 2.639241 4.967679 6.397560 17 O 5.018276 2.648450 2.648450 5.431130 7.075550 18 H 4.495601 3.593465 1.108528 2.729445 4.893405 19 H 2.812818 1.108528 3.593465 5.407413 5.897409 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.103601 3.063067 0.000000 14 H 5.916264 5.233954 3.604562 0.000000 15 S 5.941513 4.447387 2.432800 2.432800 0.000000 16 O 6.397560 4.967679 3.519151 3.519151 1.445509 17 O 7.075550 5.431130 2.729753 2.729753 1.446202 18 H 5.897409 5.407413 4.333289 1.749002 2.433373 19 H 4.893405 2.729445 1.749002 4.333289 2.433373 16 17 18 19 16 O 0.000000 17 O 2.490414 0.000000 18 H 2.762327 3.303349 0.000000 19 H 2.762327 3.303349 4.360692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158950 0.6860671 0.6099229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5423934683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.998474972996E-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 0.000079858 -0.000007152 0.000382293 2 6 0.000079858 0.000007153 0.000382306 3 6 0.000103754 -0.000024732 -0.000091626 4 6 0.000122546 0.000010001 -0.000607263 5 6 0.000122545 -0.000010002 -0.000607253 6 6 0.000103755 0.000024732 -0.000091632 7 6 0.000079690 -0.000053248 0.000723898 8 6 0.000079689 0.000053250 0.000723900 9 1 0.000008317 -0.000002163 -0.000008239 10 1 0.000001758 -0.000003524 -0.000086628 11 1 0.000001758 0.000003524 -0.000086626 12 1 0.000008317 0.000002163 -0.000008241 13 1 0.000013809 -0.000038572 0.000100523 14 1 0.000013810 0.000038567 0.000100521 15 16 -0.000259138 0.000000006 0.000107989 16 8 -0.001308564 -0.000000004 -0.000244124 17 8 0.000720200 -0.000000001 -0.000857343 18 1 0.000014018 -0.000043729 0.000083770 19 1 0.000014019 0.000043731 0.000083775 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308564 RMS 0.000306094 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 = 0.013415296 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.36331 # 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 0.728055 -0.710389 -0.209704 2 6 0 0.728055 0.710389 -0.209705 3 6 0 1.930021 1.410060 -0.148067 4 6 0 3.136543 0.697676 -0.075320 5 6 0 3.136543 -0.697676 -0.075319 6 6 0 1.930021 -1.410060 -0.148066 7 6 0 -0.623795 -1.340466 -0.225747 8 6 0 -0.623795 1.340465 -0.225748 9 1 0 1.936052 2.498398 -0.146492 10 1 0 4.078168 1.242258 -0.014617 11 1 0 4.078169 -1.242257 -0.014616 12 1 0 1.936053 -2.498398 -0.146490 13 1 0 -0.845612 -1.811797 -1.204924 14 1 0 -0.845613 1.811795 -1.204926 15 16 0 -1.734018 0.000000 0.153361 16 8 0 -2.016712 0.000000 1.571000 17 8 0 -2.838929 -0.000001 -0.779828 18 1 0 -0.700604 2.175112 0.499872 19 1 0 -0.700604 -2.175111 0.499874 --------------------------------------------------------------------- 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 2.820119 2.429719 1.403024 7 C 1.491560 2.456371 3.754118 4.279812 3.817846 8 C 2.456371 1.491560 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 3.135014 4.381945 4.840560 4.286588 14 H 3.135014 2.163329 2.997079 4.286588 4.840560 15 S 2.588102 2.588102 3.937551 4.925587 4.925587 16 O 3.348030 3.348030 4.529918 5.454645 5.454645 17 O 3.681449 3.681449 5.013011 6.057173 6.057173 18 H 3.297071 2.165636 2.815194 4.151789 4.827779 19 H 2.165636 3.297071 4.493714 4.827779 4.151789 6 7 8 9 10 6 C 0.000000 7 C 2.555945 0.000000 8 C 3.754118 2.680931 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 2.997079 1.109119 3.308284 5.237911 5.915040 14 H 4.381945 3.308284 1.109119 3.054401 5.097531 15 S 3.937551 1.781338 1.781338 4.449867 5.945833 16 O 4.529918 2.639198 2.639198 4.981577 6.419108 17 O 5.013011 2.647767 2.647767 5.426192 7.069299 18 H 4.493714 3.590502 1.108629 2.733909 4.896078 19 H 2.815194 1.108629 3.590502 5.404760 5.897438 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.097532 3.054401 0.000000 14 H 5.915040 5.237911 3.623592 0.000000 15 S 5.945833 4.449867 2.432449 2.432449 0.000000 16 O 6.419108 4.981577 3.515656 3.515656 1.445550 17 O 7.069299 5.426192 2.727017 2.727017 1.446261 18 H 5.897438 5.404760 4.338525 1.749103 2.432925 19 H 4.896078 2.733909 1.749103 4.338524 2.432925 16 17 18 19 16 O 0.000000 17 O 2.490468 0.000000 18 H 2.758725 3.307745 0.000000 19 H 2.758725 3.307745 4.350223 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169222 0.6852158 0.6090974 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4934283807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.100003098500 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 0.000075357 -0.000007505 0.000361712 2 6 0.000075357 0.000007505 0.000361699 3 6 0.000094525 -0.000024200 -0.000087847 4 6 0.000107936 0.000009922 -0.000575999 5 6 0.000107938 -0.000009922 -0.000576010 6 6 0.000094524 0.000024200 -0.000087841 7 6 0.000074719 -0.000049718 0.000690677 8 6 0.000074719 0.000049717 0.000690673 9 1 0.000007557 -0.000002121 -0.000007885 10 1 0.000000243 -0.000003498 -0.000082057 11 1 0.000000244 0.000003498 -0.000082060 12 1 0.000007557 0.000002121 -0.000007883 13 1 0.000013180 -0.000035810 0.000097573 14 1 0.000013178 0.000035814 0.000097574 15 16 -0.000239414 -0.000000006 0.000102734 16 8 -0.001236330 0.000000005 -0.000248267 17 8 0.000701954 0.000000000 -0.000804350 18 1 0.000013379 -0.000043314 0.000078781 19 1 0.000013377 0.000043313 0.000078777 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236330 RMS 0.000290637 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 = 0.014258073 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.60762 # 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 0.729106 -0.710325 -0.203436 2 6 0 0.729105 0.710325 -0.203436 3 6 0 1.931561 1.409970 -0.149609 4 6 0 3.138566 0.697693 -0.085303 5 6 0 3.138566 -0.697692 -0.085302 6 6 0 1.931561 -1.409969 -0.149608 7 6 0 -0.622340 -1.341194 -0.213724 8 6 0 -0.622341 1.341194 -0.213725 9 1 0 1.937546 2.498314 -0.148140 10 1 0 4.080601 1.242279 -0.031392 11 1 0 4.080601 -1.242278 -0.031391 12 1 0 1.937547 -2.498314 -0.148138 13 1 0 -0.843681 -1.821314 -1.188823 14 1 0 -0.843681 1.821313 -1.188825 15 16 0 -1.735278 0.000000 0.153946 16 8 0 -2.032939 0.000000 1.568562 17 8 0 -2.830355 -0.000001 -0.790848 18 1 0 -0.698009 2.169736 0.519125 19 1 0 -0.698008 -2.169736 0.519127 --------------------------------------------------------------------- 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 1.491478 2.456673 3.754388 4.279950 3.817723 8 C 2.456673 1.491478 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 3.139082 4.384419 4.839571 4.282357 14 H 3.139082 2.163087 2.991846 4.282357 4.839571 15 S 2.589492 2.589492 3.940288 4.929338 4.929338 16 O 3.357592 3.357592 4.545039 5.474167 5.474167 17 O 3.676870 3.676870 5.007499 6.050834 6.050834 18 H 3.294465 2.165325 2.817639 4.153499 4.827710 19 H 2.165325 3.294465 4.491785 4.827710 4.153499 6 7 8 9 10 6 C 0.000000 7 C 2.555632 0.000000 8 C 3.754388 2.682388 0.000000 9 H 3.908289 4.615100 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 4.615100 4.996628 4.312580 13 H 2.991846 1.109201 3.316815 5.241892 5.913865 14 H 4.384419 3.316815 1.109201 3.045748 5.091511 15 S 3.940288 1.781183 1.781183 4.452243 5.949963 16 O 4.545039 2.639153 2.639153 4.995337 6.440379 17 O 5.007499 2.647112 2.647112 5.421027 7.062673 18 H 4.491785 3.587398 1.108727 2.738495 4.898812 19 H 2.817639 1.108727 3.587398 5.402044 5.897459 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.091511 3.045748 0.000000 14 H 5.913865 5.241892 3.642627 0.000000 15 S 5.949963 4.452243 2.432110 2.432110 0.000000 16 O 6.440379 4.995337 3.512078 3.512078 1.445593 17 O 7.062673 5.421027 2.724416 2.724416 1.446316 18 H 5.897459 5.402044 4.343592 1.749203 2.432496 19 H 4.898812 2.738495 1.749203 4.343592 2.432496 16 17 18 19 16 O 0.000000 17 O 2.490519 0.000000 18 H 2.755196 3.312202 0.000000 19 H 2.755196 3.312202 4.339472 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178927 0.6844020 0.6083082 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4465782962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.100150790804 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 0.000071017 -0.000007919 0.000341689 2 6 0.000071017 0.000007919 0.000341693 3 6 0.000085724 -0.000023689 -0.000084037 4 6 0.000094311 0.000009780 -0.000545419 5 6 0.000094310 -0.000009781 -0.000545413 6 6 0.000085725 0.000023689 -0.000084039 7 6 0.000069862 -0.000046273 0.000657743 8 6 0.000069862 0.000046274 0.000657745 9 1 0.000006841 -0.000002080 -0.000007528 10 1 -0.000001168 -0.000003475 -0.000077591 11 1 -0.000001168 0.000003475 -0.000077590 12 1 0.000006841 0.000002080 -0.000007528 13 1 0.000012583 -0.000033078 0.000094599 14 1 0.000012584 0.000033077 0.000094600 15 16 -0.000220764 0.000000005 0.000097533 16 8 -0.001165712 -0.000000003 -0.000251302 17 8 0.000682656 -0.000000001 -0.000752792 18 1 0.000012740 -0.000042840 0.000073818 19 1 0.000012740 0.000042839 0.000073820 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165712 RMS 0.000275505 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 = 0.015175169 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.85192 # 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 0.730138 -0.710262 -0.197190 2 6 0 0.730138 0.710262 -0.197190 3 6 0 1.933028 1.409883 -0.151162 4 6 0 3.140456 0.697709 -0.095272 5 6 0 3.140456 -0.697709 -0.095271 6 6 0 1.933029 -1.409883 -0.151161 7 6 0 -0.620894 -1.341898 -0.201651 8 6 0 -0.620895 1.341898 -0.201652 9 1 0 1.938967 2.498234 -0.149799 10 1 0 4.082850 1.242298 -0.048128 11 1 0 4.082850 -1.242297 -0.048127 12 1 0 1.938968 -2.498233 -0.149797 13 1 0 -0.841786 -1.830829 -1.172555 14 1 0 -0.841786 1.830828 -1.172557 15 16 0 -1.736479 0.000000 0.154530 16 8 0 -2.049091 0.000000 1.565961 17 8 0 -2.821586 -0.000001 -0.801775 18 1 0 -0.695412 2.164219 0.538431 19 1 0 -0.695411 -2.164219 0.538433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420525 0.000000 3 C 2.438048 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 2.438048 2.819766 2.429598 1.402924 7 C 1.491400 2.456964 3.754647 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 2.162857 3.143155 4.386918 4.838625 4.278171 14 H 3.143155 2.162857 2.986643 4.278171 4.838625 15 S 2.590826 2.590826 3.942905 4.932919 4.932919 16 O 3.367089 3.367089 4.559996 5.493441 5.493441 17 O 3.672157 3.672157 5.001742 6.044161 6.044161 18 H 3.291804 2.165022 2.820153 4.155251 4.827638 19 H 2.165022 3.291804 4.489815 4.827638 4.155251 6 7 8 9 10 6 C 0.000000 7 C 2.555327 0.000000 8 C 3.754647 2.683797 0.000000 9 H 3.908121 4.615430 2.809394 0.000000 10 H 3.415613 5.369065 4.707303 2.486754 0.000000 11 H 2.158804 4.707303 5.369065 4.312557 2.484596 12 H 1.088368 2.809394 4.615430 4.996467 4.312557 13 H 2.986643 1.109279 3.325304 5.245894 5.912739 14 H 4.386918 3.325304 1.109279 3.037113 5.085543 15 S 3.942905 1.781035 1.781035 4.454514 5.953903 16 O 4.559996 2.639108 2.639108 5.008954 6.461369 17 O 5.001742 2.646485 2.646485 5.415636 7.055673 18 H 4.489815 3.584150 1.108823 2.743207 4.901610 19 H 2.820153 1.108823 3.584150 5.399266 5.897474 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.085543 3.037113 0.000000 14 H 5.912739 5.245894 3.661657 0.000000 15 S 5.953903 4.454514 2.431783 2.431783 0.000000 16 O 6.461369 5.008954 3.508418 3.508418 1.445636 17 O 7.055673 5.415636 2.721951 2.721951 1.446367 18 H 5.897474 5.399266 4.348484 1.749301 2.432086 19 H 4.901610 2.743207 1.749301 4.348483 2.432086 16 17 18 19 16 O 0.000000 17 O 2.490567 0.000000 18 H 2.751746 3.316717 0.000000 19 H 2.751746 3.316717 4.328437 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188081 0.6836257 0.6075553 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4018426767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.100290726696 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 0.000066809 -0.000008298 0.000322218 2 6 0.000066808 0.000008299 0.000322214 3 6 0.000077429 -0.000023199 -0.000080198 4 6 0.000081587 0.000009657 -0.000515475 5 6 0.000081588 -0.000009657 -0.000515482 6 6 0.000077428 0.000023199 -0.000080195 7 6 0.000065131 -0.000042957 0.000625106 8 6 0.000065132 0.000042957 0.000625106 9 1 0.000006166 -0.000002041 -0.000007169 10 1 -0.000002475 -0.000003452 -0.000073224 11 1 -0.000002475 0.000003452 -0.000073226 12 1 0.000006166 0.000002041 -0.000007169 13 1 0.000012017 -0.000030361 0.000091595 14 1 0.000012016 0.000030363 0.000091596 15 16 -0.000203215 -0.000000004 0.000092408 16 8 -0.001096681 0.000000003 -0.000253253 17 8 0.000662360 0.000000001 -0.000702649 18 1 0.000012106 -0.000042308 0.000068899 19 1 0.000012105 0.000042307 0.000068897 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096681 RMS 0.000260688 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 = 0.016174358 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.09622 # 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 0.731152 -0.710202 -0.190965 2 6 0 0.731152 0.710202 -0.190966 3 6 0 1.934422 1.409800 -0.152728 4 6 0 3.142211 0.697725 -0.105226 5 6 0 3.142211 -0.697724 -0.105226 6 6 0 1.934423 -1.409800 -0.152727 7 6 0 -0.619458 -1.342577 -0.189532 8 6 0 -0.619458 1.342577 -0.189533 9 1 0 1.940316 2.498156 -0.151469 10 1 0 4.084916 1.242317 -0.064826 11 1 0 4.084916 -1.242316 -0.064825 12 1 0 1.940316 -2.498156 -0.151467 13 1 0 -0.839926 -1.840337 -1.156122 14 1 0 -0.839926 1.840336 -1.156123 15 16 0 -1.737621 0.000000 0.155112 16 8 0 -2.065166 0.000000 1.563199 17 8 0 -2.812622 -0.000001 -0.812609 18 1 0 -0.692815 2.158560 0.557784 19 1 0 -0.692814 -2.158560 0.557786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420404 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 2.457245 3.754895 4.280198 3.817473 8 C 2.457245 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 3.147231 4.389442 4.837722 4.274034 14 H 3.147231 2.162641 2.981472 4.274034 4.837722 15 S 2.592103 2.592103 3.945403 4.936330 4.936330 16 O 3.376518 3.376518 4.574784 5.512462 5.512463 17 O 3.667310 3.667310 4.995740 6.037156 6.037156 18 H 3.289089 2.164728 2.822737 4.157048 4.827563 19 H 2.164728 3.289089 4.487805 4.827563 4.157048 6 7 8 9 10 6 C 0.000000 7 C 2.555030 0.000000 8 C 3.754895 2.685154 0.000000 9 H 3.907961 4.615747 2.808782 0.000000 10 H 3.415563 5.369205 4.707094 2.486755 0.000000 11 H 2.158796 4.707094 5.369205 4.312534 2.484633 12 H 1.088373 2.808782 4.615747 4.996313 4.312534 13 H 2.981472 1.109354 3.333743 5.249914 5.911662 14 H 4.389442 3.333743 1.109354 3.028499 5.079628 15 S 3.945403 1.780894 1.780894 4.456680 5.957655 16 O 4.574784 2.639063 2.639063 5.022425 6.482077 17 O 4.995740 2.645885 2.645885 5.410020 7.048302 18 H 4.487805 3.580758 1.108915 2.748043 4.904473 19 H 2.822737 1.108915 3.580758 5.396427 5.897483 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.079628 3.028499 0.000000 14 H 5.911662 5.249914 3.680673 0.000000 15 S 5.957655 4.456680 2.431467 2.431467 0.000000 16 O 6.482077 5.022425 3.504677 3.504677 1.445681 17 O 7.048302 5.410020 2.719627 2.719627 1.446413 18 H 5.897483 5.396427 4.353194 1.749396 2.431696 19 H 4.904473 2.748043 1.749396 4.353194 2.431696 16 17 18 19 16 O 0.000000 17 O 2.490613 0.000000 18 H 2.748379 3.321287 0.000000 19 H 2.748379 3.321287 4.317120 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196699 0.6828867 0.6068385 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3592202436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.100423053608 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 0.000062743 -0.000008669 0.000303259 2 6 0.000062744 0.000008669 0.000303264 3 6 0.000069607 -0.000022731 -0.000076326 4 6 0.000069751 0.000009533 -0.000486171 5 6 0.000069750 -0.000009533 -0.000486165 6 6 0.000069607 0.000022732 -0.000076329 7 6 0.000060520 -0.000039763 0.000592761 8 6 0.000060519 0.000039764 0.000592762 9 1 0.000005531 -0.000002004 -0.000006809 10 1 -0.000003683 -0.000003430 -0.000068960 11 1 -0.000003683 0.000003430 -0.000068959 12 1 0.000005531 0.000002004 -0.000006810 13 1 0.000011478 -0.000027670 0.000088563 14 1 0.000011479 0.000027669 0.000088562 15 16 -0.000186730 0.000000005 0.000087357 16 8 -0.001029216 -0.000000004 -0.000254147 17 8 0.000641105 0.000000000 -0.000653891 18 1 0.000011474 -0.000041717 0.000064018 19 1 0.000011474 0.000041718 0.000064020 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029216 RMS 0.000246174 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 = 0.017268764 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.34053 # 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 0.732147 -0.710145 -0.184762 2 6 0 0.732147 0.710145 -0.184762 3 6 0 1.935742 1.409720 -0.154304 4 6 0 3.143833 0.697740 -0.115166 5 6 0 3.143833 -0.697740 -0.115166 6 6 0 1.935743 -1.409720 -0.154303 7 6 0 -0.618030 -1.343230 -0.177368 8 6 0 -0.618031 1.343230 -0.177369 9 1 0 1.941591 2.498082 -0.153147 10 1 0 4.086799 1.242334 -0.081485 11 1 0 4.086799 -1.242334 -0.081484 12 1 0 1.941592 -2.498082 -0.153145 13 1 0 -0.838101 -1.849832 -1.139526 14 1 0 -0.838101 1.849831 -1.139528 15 16 0 -1.738704 0.000000 0.155691 16 8 0 -2.081161 0.000000 1.560273 17 8 0 -2.803466 -0.000001 -0.823346 18 1 0 -0.690219 2.152760 0.577178 19 1 0 -0.690218 -2.152759 0.577180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420289 0.000000 3 C 2.437909 1.392472 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 1.392472 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 3.151306 4.391987 4.836862 4.269945 14 H 3.151306 2.162438 2.976335 4.269945 4.836862 15 S 2.593322 2.593322 3.947780 4.939572 4.939572 16 O 3.385876 3.385876 4.589401 5.531230 5.531230 17 O 3.662329 3.662329 4.989492 6.029820 6.029820 18 H 3.286320 2.164443 2.825393 4.158891 4.827488 19 H 2.164443 3.286320 4.485755 4.827488 4.158891 6 7 8 9 10 6 C 0.000000 7 C 2.554743 0.000000 8 C 3.755133 2.686460 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 2.976335 1.109425 3.342128 5.253950 5.910632 14 H 4.391987 3.342128 1.109425 3.019911 5.073770 15 S 3.947780 1.780760 1.780760 4.458741 5.961219 16 O 4.589401 2.639018 2.639018 5.035748 6.502499 17 O 4.989492 2.645314 2.645314 5.404179 7.040562 18 H 4.485755 3.577219 1.109005 2.753006 4.907403 19 H 2.825393 1.109005 3.577219 5.393526 5.897490 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 5.073770 3.019911 0.000000 14 H 5.910632 5.253950 3.699663 0.000000 15 S 5.961219 4.458741 2.431163 2.431163 0.000000 16 O 6.502499 5.035748 3.500857 3.500857 1.445727 17 O 7.040562 5.404179 2.717445 2.717445 1.446456 18 H 5.897490 5.393526 4.357715 1.749489 2.431326 19 H 4.907403 2.753007 1.749489 4.357715 2.431326 16 17 18 19 16 O 0.000000 17 O 2.490656 0.000000 18 H 2.745099 3.325907 0.000000 19 H 2.745099 3.325907 4.305519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204794 0.6821849 0.6061577 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3187101159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.100547913695 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 0.000058833 -0.000009050 0.000284808 2 6 0.000058832 0.000009050 0.000284800 3 6 0.000062229 -0.000022287 -0.000072439 4 6 0.000058781 0.000009389 -0.000457457 5 6 0.000058782 -0.000009389 -0.000457465 6 6 0.000062228 0.000022287 -0.000072435 7 6 0.000056022 -0.000036691 0.000560709 8 6 0.000056023 0.000036691 0.000560708 9 1 0.000004935 -0.000001969 -0.000006450 10 1 -0.000004795 -0.000003408 -0.000064790 11 1 -0.000004795 0.000003408 -0.000064792 12 1 0.000004935 0.000001969 -0.000006449 13 1 0.000010967 -0.000025003 0.000085501 14 1 0.000010965 0.000025006 0.000085502 15 16 -0.000171273 -0.000000005 0.000082381 16 8 -0.000963290 0.000000004 -0.000254011 17 8 0.000618925 0.000000000 -0.000606486 18 1 0.000010848 -0.000041070 0.000059185 19 1 0.000010848 0.000041068 0.000059182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963290 RMS 0.000231953 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 = 0.018479901 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.58483 # 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 0.733122 -0.710089 -0.178578 2 6 0 0.733122 0.710089 -0.178578 3 6 0 1.936988 1.409645 -0.155891 4 6 0 3.145321 0.697755 -0.125092 5 6 0 3.145322 -0.697755 -0.125091 6 6 0 1.936989 -1.409644 -0.155890 7 6 0 -0.616613 -1.343855 -0.165161 8 6 0 -0.616613 1.343855 -0.165162 9 1 0 1.942793 2.498012 -0.154834 10 1 0 4.088500 1.242351 -0.098108 11 1 0 4.088500 -1.242350 -0.098107 12 1 0 1.942793 -2.498012 -0.154832 13 1 0 -0.836309 -1.859309 -1.122771 14 1 0 -0.836309 1.859308 -1.122772 15 16 0 -1.739728 0.000000 0.156269 16 8 0 -2.097073 0.000000 1.557185 17 8 0 -2.794119 -0.000001 -0.833985 18 1 0 -0.687625 2.146818 0.596606 19 1 0 -0.687625 -2.146817 0.596607 --------------------------------------------------------------------- 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 3.755360 4.280412 3.817224 8 C 2.457774 1.491182 2.554465 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 3.155379 4.394552 4.836044 4.265906 14 H 3.155380 2.162249 2.971235 4.265906 4.836044 15 S 2.594482 2.594482 3.950036 4.942645 4.942645 16 O 3.395159 3.395159 4.603844 5.549741 5.549741 17 O 3.657215 3.657215 4.983000 6.022155 6.022155 18 H 3.283497 2.164168 2.828122 4.160782 4.827413 19 H 2.164168 3.283497 4.483667 4.827414 4.160782 6 7 8 9 10 6 C 0.000000 7 C 2.554465 0.000000 8 C 3.755360 2.687710 0.000000 9 H 3.907661 4.616341 2.807622 0.000000 10 H 3.415468 5.369455 4.706685 2.486757 0.000000 11 H 2.158779 4.706685 5.369455 4.312492 2.484702 12 H 1.088383 2.807622 4.616341 4.996023 4.312492 13 H 2.971235 1.109493 3.350453 5.257999 5.909651 14 H 4.394552 3.350453 1.109493 3.011354 5.067970 15 S 3.950036 1.780632 1.780632 4.460696 5.964595 16 O 4.603844 2.638975 2.638975 5.048919 6.522633 17 O 4.983000 2.644770 2.644770 5.398115 7.032454 18 H 4.483667 3.573532 1.109091 2.758097 4.910403 19 H 2.828122 1.109091 3.573532 5.390566 5.897496 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.067970 3.011354 0.000000 14 H 5.909651 5.257999 3.718616 0.000000 15 S 5.964595 4.460696 2.430871 2.430872 0.000000 16 O 6.522634 5.048919 3.496958 3.496958 1.445774 17 O 7.032454 5.398115 2.715409 2.715409 1.446494 18 H 5.897496 5.390566 4.362042 1.749580 2.430976 19 H 4.910403 2.758097 1.749580 4.362042 2.430976 16 17 18 19 16 O 0.000000 17 O 2.490696 0.000000 18 H 2.741912 3.330576 0.000000 19 H 2.741912 3.330576 4.293635 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212381 0.6815201 0.6055127 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2803116145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.100665443571 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 0.000055041 -0.000009366 0.000266814 2 6 0.000055041 0.000009367 0.000266827 3 6 0.000055360 -0.000021866 -0.000068522 4 6 0.000048616 0.000009298 -0.000429348 5 6 0.000048615 -0.000009299 -0.000429337 6 6 0.000055361 0.000021866 -0.000068529 7 6 0.000051649 -0.000033764 0.000528939 8 6 0.000051649 0.000033766 0.000528942 9 1 0.000004380 -0.000001935 -0.000006088 10 1 -0.000005815 -0.000003388 -0.000060716 11 1 -0.000005816 0.000003388 -0.000060714 12 1 0.000004380 0.000001935 -0.000006091 13 1 0.000010477 -0.000022368 0.000082409 14 1 0.000010479 0.000022363 0.000082406 15 16 -0.000156818 0.000000006 0.000077492 16 8 -0.000898879 -0.000000006 -0.000252835 17 8 0.000595831 0.000000001 -0.000560438 18 1 0.000010224 -0.000040359 0.000054392 19 1 0.000010226 0.000040362 0.000054398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898879 RMS 0.000218014 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 = 0.019806805 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.82914 # 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 0.734078 -0.710037 -0.172413 2 6 0 0.734078 0.710037 -0.172413 3 6 0 1.938160 1.409573 -0.157487 4 6 0 3.146677 0.697770 -0.135003 5 6 0 3.146677 -0.697769 -0.135003 6 6 0 1.938160 -1.409572 -0.157486 7 6 0 -0.615205 -1.344452 -0.152913 8 6 0 -0.615205 1.344452 -0.152915 9 1 0 1.943921 2.497945 -0.156527 10 1 0 4.090021 1.242367 -0.114694 11 1 0 4.090021 -1.242366 -0.114693 12 1 0 1.943921 -2.497945 -0.156526 13 1 0 -0.834550 -1.868762 -1.105857 14 1 0 -0.834550 1.868761 -1.105859 15 16 0 -1.740693 0.000000 0.156843 16 8 0 -2.112900 0.000000 1.553933 17 8 0 -2.784582 -0.000001 -0.844524 18 1 0 -0.685036 2.140735 0.616061 19 1 0 -0.685035 -2.140734 0.616063 --------------------------------------------------------------------- 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 2.554199 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 3.907521 3.414626 2.165113 13 H 2.162072 3.159449 4.397136 4.835267 4.261918 14 H 3.159448 2.162072 2.966173 4.261918 4.835267 15 S 2.595584 2.595584 3.952171 4.945548 4.945548 16 O 3.404365 3.404365 4.618109 5.567992 5.567992 17 O 3.651966 3.651966 4.976265 6.014162 6.014162 18 H 3.280621 2.163902 2.830924 4.162723 4.827341 19 H 2.163902 3.280621 4.481541 4.827341 4.162723 6 7 8 9 10 6 C 0.000000 7 C 2.554199 0.000000 8 C 3.755575 2.688904 0.000000 9 H 3.907521 4.616617 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 2.807077 4.616617 4.995889 4.312473 13 H 2.966173 1.109556 3.358713 5.262058 5.908716 14 H 4.397136 3.358713 1.109556 3.002832 5.062230 15 S 3.952171 1.780512 1.780512 4.462545 5.967783 16 O 4.618109 2.638933 2.638933 5.061936 6.542477 17 O 4.976265 2.644253 2.644253 5.391828 7.023980 18 H 4.481541 3.569695 1.109174 2.763314 4.913474 19 H 2.830924 1.109174 3.569695 5.387546 5.897503 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.062230 3.002832 0.000000 14 H 5.908716 5.262058 3.737523 0.000000 15 S 5.967783 4.462545 2.430593 2.430593 0.000000 16 O 6.542477 5.061936 3.492984 3.492984 1.445821 17 O 7.023980 5.391828 2.713520 2.713520 1.446527 18 H 5.897503 5.387546 4.366168 1.749667 2.430646 19 H 4.913474 2.763314 1.749667 4.366168 2.430646 16 17 18 19 16 O 0.000000 17 O 2.490734 0.000000 18 H 2.738821 3.335289 0.000000 19 H 2.738821 3.335289 4.281469 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219473 0.6808924 0.6049037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2440228208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.100775774085 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 0.000051399 -0.000009680 0.000249297 2 6 0.000051399 0.000009679 0.000249278 3 6 0.000048928 -0.000021463 -0.000064607 4 6 0.000039259 0.000009194 -0.000401776 5 6 0.000039260 -0.000009194 -0.000401786 6 6 0.000048928 0.000021463 -0.000064597 7 6 0.000047387 -0.000030975 0.000497457 8 6 0.000047388 0.000030974 0.000497454 9 1 0.000003860 -0.000001903 -0.000005735 10 1 -0.000006746 -0.000003369 -0.000056727 11 1 -0.000006746 0.000003370 -0.000056729 12 1 0.000003860 0.000001903 -0.000005730 13 1 0.000010015 -0.000019754 0.000079282 14 1 0.000010012 0.000019763 0.000079286 15 16 -0.000143323 -0.000000007 0.000072676 16 8 -0.000835950 0.000000007 -0.000250660 17 8 0.000571856 -0.000000001 -0.000515692 18 1 0.000009608 -0.000039596 0.000049659 19 1 0.000009606 0.000039591 0.000049650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835950 RMS 0.000204345 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 = 0.021279891 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.07344 # 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 0.735013 -0.709987 -0.166265 2 6 0 0.735013 0.709987 -0.166266 3 6 0 1.939256 1.409504 -0.159091 4 6 0 3.147899 0.697784 -0.144900 5 6 0 3.147899 -0.697783 -0.144899 6 6 0 1.939256 -1.409504 -0.159090 7 6 0 -0.613807 -1.345020 -0.140627 8 6 0 -0.613808 1.345019 -0.140628 9 1 0 1.944975 2.497881 -0.158229 10 1 0 4.091361 1.242382 -0.131245 11 1 0 4.091361 -1.242381 -0.131244 12 1 0 1.944975 -2.497881 -0.158226 13 1 0 -0.832822 -1.878187 -1.088790 14 1 0 -0.832823 1.878186 -1.088791 15 16 0 -1.741600 0.000000 0.157415 16 8 0 -2.128637 0.000000 1.550518 17 8 0 -2.774857 -0.000001 -0.854961 18 1 0 -0.682452 2.134511 0.635538 19 1 0 -0.682451 -2.134511 0.635540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419974 0.000000 3 C 2.437723 1.392687 0.000000 4 C 2.793616 2.413012 1.402699 0.000000 5 C 2.413012 2.793616 2.429337 1.395566 0.000000 6 C 1.392687 2.437723 2.819008 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 3.163511 4.399735 4.834531 4.257984 14 H 3.163511 2.161909 2.961153 4.257984 4.834531 15 S 2.596625 2.596625 3.954185 4.948282 4.948282 16 O 3.413491 3.413491 4.632194 5.585980 5.585980 17 O 3.646584 3.646584 4.969286 6.005842 6.005842 18 H 3.277691 2.163646 2.833800 4.164715 4.827272 19 H 2.163646 3.277692 4.479378 4.827272 4.164716 6 7 8 9 10 6 C 0.000000 7 C 2.553945 0.000000 8 C 3.755779 2.690039 0.000000 9 H 3.907390 4.616878 2.806558 0.000000 10 H 3.415381 5.369669 4.706297 2.486761 0.000000 11 H 2.158764 4.706297 5.369669 4.312455 2.484763 12 H 1.088392 2.806558 4.616878 4.995762 4.312455 13 H 2.961153 1.109616 3.366903 5.266125 5.907827 14 H 4.399736 3.366903 1.109616 2.994349 5.056553 15 S 3.954185 1.780399 1.780399 4.464289 5.970784 16 O 4.632194 2.638894 2.638894 5.074794 6.562028 17 O 4.969286 2.643764 2.643764 5.385319 7.015143 18 H 4.479378 3.565708 1.109253 2.768659 4.916618 19 H 2.833800 1.109253 3.565708 5.384467 5.897511 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 5.056553 2.994349 0.000000 14 H 5.907827 5.266125 3.756373 0.000000 15 S 5.970784 4.464289 2.430327 2.430327 0.000000 16 O 6.562028 5.074794 3.488936 3.488936 1.445868 17 O 7.015143 5.385319 2.711782 2.711782 1.446557 18 H 5.897511 5.384467 4.370087 1.749750 2.430336 19 H 4.916618 2.768659 1.749750 4.370087 2.430336 16 17 18 19 16 O 0.000000 17 O 2.490769 0.000000 18 H 2.735832 3.340043 0.000000 19 H 2.735832 3.340043 4.269021 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226083 0.6803016 0.6043303 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2098425322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.100879030102 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 0.000047910 -0.000009995 0.000232166 2 6 0.000047909 0.000009998 0.000232180 3 6 0.000042916 -0.000021088 -0.000060654 4 6 0.000030692 0.000009079 -0.000374762 5 6 0.000030691 -0.000009081 -0.000374758 6 6 0.000042917 0.000021088 -0.000060668 7 6 0.000043236 -0.000028315 0.000466242 8 6 0.000043236 0.000028317 0.000466243 9 1 0.000003377 -0.000001873 -0.000005371 10 1 -0.000007592 -0.000003350 -0.000052825 11 1 -0.000007593 0.000003350 -0.000052825 12 1 0.000003377 0.000001873 -0.000005378 13 1 0.000009569 -0.000017192 0.000076133 14 1 0.000009572 0.000017181 0.000076130 15 16 -0.000130776 0.000000008 0.000067938 16 8 -0.000774467 -0.000000006 -0.000247497 17 8 0.000547035 0.000000000 -0.000472223 18 1 0.000008994 -0.000038765 0.000044959 19 1 0.000008997 0.000038769 0.000044969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774467 RMS 0.000190934 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 = 0.022926393 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.31775 # 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 0.735927 -0.709940 -0.160134 2 6 0 0.735927 0.709940 -0.160135 3 6 0 1.940277 1.409440 -0.160702 4 6 0 3.148989 0.697797 -0.154782 5 6 0 3.148989 -0.697796 -0.154782 6 6 0 1.940277 -1.409440 -0.160702 7 6 0 -0.612420 -1.345557 -0.128304 8 6 0 -0.612421 1.345557 -0.128305 9 1 0 1.945955 2.497821 -0.159935 10 1 0 4.092521 1.242396 -0.147761 11 1 0 4.092522 -1.242395 -0.147760 12 1 0 1.945955 -2.497821 -0.159933 13 1 0 -0.831125 -1.887578 -1.071571 14 1 0 -0.831126 1.887577 -1.071573 15 16 0 -1.742447 0.000000 0.157984 16 8 0 -2.144283 0.000000 1.546941 17 8 0 -2.764946 -0.000001 -0.865294 18 1 0 -0.679875 2.128147 0.655030 19 1 0 -0.679874 -2.128147 0.655032 --------------------------------------------------------------------- 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 2.553702 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 3.167565 4.402349 4.833836 4.254103 14 H 3.167565 2.161759 2.956175 4.254103 4.833836 15 S 2.597606 2.597606 3.956077 4.950847 4.950847 16 O 3.422533 3.422533 4.646095 5.603705 5.603705 17 O 3.641068 3.641068 4.962065 5.997196 5.997196 18 H 3.274710 2.163400 2.836751 4.166760 4.827209 19 H 2.163400 3.274710 4.477179 4.827209 4.166760 6 7 8 9 10 6 C 0.000000 7 C 2.553702 0.000000 8 C 3.755971 2.691113 0.000000 9 H 3.907265 4.617125 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 4.617125 4.995642 4.312437 13 H 2.956175 1.109672 3.375017 5.270198 5.906984 14 H 4.402349 3.375017 1.109672 2.985910 5.050939 15 S 3.956077 1.780294 1.780293 4.465926 5.973599 16 O 4.646095 2.638858 2.638858 5.087492 6.581283 17 O 4.962065 2.643301 2.643301 5.378590 7.005944 18 H 4.477179 3.561570 1.109329 2.774132 4.919837 19 H 2.836751 1.109329 3.561570 5.381331 5.897524 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 5.050939 2.985910 0.000000 14 H 5.906984 5.270197 3.775155 0.000000 15 S 5.973599 4.465926 2.430075 2.430075 0.000000 16 O 6.581284 5.087493 3.484815 3.484815 1.445916 17 O 7.005944 5.378590 2.710195 2.710195 1.446582 18 H 5.897524 5.381332 4.373794 1.749831 2.430047 19 H 4.919837 2.774132 1.749831 4.373794 2.430047 16 17 18 19 16 O 0.000000 17 O 2.490802 0.000000 18 H 2.732948 3.344835 0.000000 19 H 2.732948 3.344835 4.256294 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232224 0.6797475 0.6037926 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1777705271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.100975330308 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 0.000044526 -0.000010235 0.000215463 2 6 0.000044526 0.000010232 0.000215466 3 6 0.000037415 -0.000020736 -0.000056730 4 6 0.000022836 0.000009036 -0.000348248 5 6 0.000022837 -0.000009035 -0.000348243 6 6 0.000037413 0.000020734 -0.000056714 7 6 0.000039194 -0.000025813 0.000435295 8 6 0.000039194 0.000025810 0.000435296 9 1 0.000002931 -0.000001845 -0.000005022 10 1 -0.000008355 -0.000003333 -0.000049004 11 1 -0.000008355 0.000003334 -0.000049001 12 1 0.000002931 0.000001845 -0.000005014 13 1 0.000009149 -0.000014643 0.000072946 14 1 0.000009146 0.000014654 0.000072948 15 16 -0.000119102 -0.000000008 0.000063316 16 8 -0.000714401 0.000000001 -0.000243361 17 8 0.000521336 0.000000003 -0.000430039 18 1 0.000008391 -0.000037883 0.000040330 19 1 0.000008389 0.000037880 0.000040319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714401 RMS 0.000177769 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 = 0.024776674 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.56205 # 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 0.736821 -0.709895 -0.154019 2 6 0 0.736821 0.709895 -0.154019 3 6 0 1.941222 1.409379 -0.162321 4 6 0 3.149946 0.697809 -0.164650 5 6 0 3.149946 -0.697809 -0.164649 6 6 0 1.941223 -1.409379 -0.162319 7 6 0 -0.611044 -1.346063 -0.115947 8 6 0 -0.611044 1.346063 -0.115947 9 1 0 1.946860 2.497765 -0.161647 10 1 0 4.093503 1.242409 -0.164244 11 1 0 4.093503 -1.242408 -0.164243 12 1 0 1.946861 -2.497765 -0.161644 13 1 0 -0.829458 -1.896930 -1.054204 14 1 0 -0.829459 1.896929 -1.054205 15 16 0 -1.743236 0.000000 0.158550 16 8 0 -2.159835 0.000000 1.543200 17 8 0 -2.754849 -0.000001 -0.875521 18 1 0 -0.677306 2.121644 0.674531 19 1 0 -0.677306 -2.121644 0.674532 --------------------------------------------------------------------- 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 1.402622 0.000000 5 C 2.413179 2.793728 2.429251 1.395618 0.000000 6 C 1.392814 2.437617 2.818759 2.429251 1.402622 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 3.907148 3.414545 2.165009 13 H 2.161623 3.171608 4.404975 4.833180 4.250277 14 H 3.171608 2.161623 2.951243 4.250277 4.833181 15 S 2.598525 2.598525 3.957846 4.953244 4.953244 16 O 3.431489 3.431489 4.659809 5.621162 5.621162 17 O 3.635419 3.635419 4.954603 5.988228 5.988228 18 H 3.271676 2.163165 2.839777 4.168859 4.827152 19 H 2.163165 3.271676 4.474946 4.827152 4.168859 6 7 8 9 10 6 C 0.000000 7 C 2.553473 0.000000 8 C 3.756152 2.692126 0.000000 9 H 3.907148 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 2.951243 1.109723 3.383050 5.274272 5.906185 14 H 4.404976 3.383050 1.109723 2.977518 5.045392 15 S 3.957846 1.780195 1.780195 4.467457 5.976228 16 O 4.659809 2.638827 2.638827 5.100027 6.600241 17 O 4.954603 2.642865 2.642865 5.371640 6.996386 18 H 4.474945 3.557280 1.109402 2.779732 4.923131 19 H 2.839777 1.109402 3.557280 5.378139 5.897543 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 5.045392 2.977518 0.000000 14 H 5.906185 5.274273 3.793859 0.000000 15 S 5.976228 4.467457 2.429836 2.429836 0.000000 16 O 6.600241 5.100027 3.480625 3.480625 1.445963 17 O 6.996386 5.371640 2.708763 2.708763 1.446604 18 H 5.897543 5.378139 4.377283 1.749907 2.429777 19 H 4.923131 2.779731 1.749907 4.377283 2.429777 16 17 18 19 16 O 0.000000 17 O 2.490833 0.000000 18 H 2.730174 3.349660 0.000000 19 H 2.730174 3.349660 4.243288 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237906 0.6792302 0.6032905 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1478032134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.101064786986 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=1.31D-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 0.000041307 -0.000010488 0.000199137 2 6 0.000041307 0.000010491 0.000199127 3 6 0.000032295 -0.000020403 -0.000052775 4 6 0.000015736 0.000008962 -0.000322210 5 6 0.000015735 -0.000008963 -0.000322222 6 6 0.000032297 0.000020404 -0.000052785 7 6 0.000035244 -0.000023437 0.000404601 8 6 0.000035244 0.000023441 0.000404601 9 1 0.000002518 -0.000001819 -0.000004661 10 1 -0.000009040 -0.000003318 -0.000045255 11 1 -0.000009039 0.000003316 -0.000045260 12 1 0.000002518 0.000001818 -0.000004669 13 1 0.000008744 -0.000012155 0.000069732 14 1 0.000008746 0.000012145 0.000069731 15 16 -0.000108352 0.000000005 0.000058797 16 8 -0.000655693 0.000000001 -0.000238327 17 8 0.000494850 -0.000000005 -0.000389037 18 1 0.000007792 -0.000036937 0.000035732 19 1 0.000007793 0.000036940 0.000035742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655693 RMS 0.000164839 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 = 0.026884554 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.80635 # 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 0.737693 -0.709853 -0.147918 2 6 0 0.737693 0.709854 -0.147918 3 6 0 1.942092 1.409323 -0.163944 4 6 0 3.150770 0.697821 -0.174503 5 6 0 3.150771 -0.697820 -0.174503 6 6 0 1.942092 -1.409323 -0.163943 7 6 0 -0.609679 -1.346537 -0.103556 8 6 0 -0.609679 1.346537 -0.103558 9 1 0 1.947692 2.497713 -0.163361 10 1 0 4.094306 1.242421 -0.180695 11 1 0 4.094307 -1.242420 -0.180694 12 1 0 1.947692 -2.497712 -0.163360 13 1 0 -0.827821 -1.906238 -1.036691 14 1 0 -0.827821 1.906236 -1.036693 15 16 0 -1.743966 0.000000 0.159112 16 8 0 -2.175290 0.000000 1.539296 17 8 0 -2.744568 -0.000001 -0.885640 18 1 0 -0.674747 2.115004 0.694032 19 1 0 -0.674747 -2.115003 0.694035 --------------------------------------------------------------------- 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 3.756321 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 3.175639 4.407612 4.832564 4.246508 14 H 3.175639 2.161501 2.946359 4.246508 4.832564 15 S 2.599383 2.599383 3.959492 4.955472 4.955472 16 O 3.440356 3.440356 4.673334 5.638349 5.638349 17 O 3.629637 3.629637 4.946900 5.978937 5.978937 18 H 3.268591 2.162941 2.842878 4.171013 4.827103 19 H 2.162941 3.268591 4.472678 4.827103 4.171013 6 7 8 9 10 6 C 0.000000 7 C 2.553257 0.000000 8 C 3.756321 2.693074 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 2.946359 1.109770 3.390998 5.278348 5.905431 14 H 4.407612 3.390998 1.109770 2.969179 5.039913 15 S 3.959492 1.780103 1.780103 4.468881 5.978671 16 O 4.673334 2.638800 2.638800 5.112396 6.618899 17 O 4.946900 2.642455 2.642455 5.364472 6.986470 18 H 4.472678 3.552837 1.109471 2.785458 4.926502 19 H 2.842878 1.109471 3.552836 5.374891 5.897569 11 12 13 14 15 11 H 0.000000 12 H 2.486767 0.000000 13 H 5.039913 2.969178 0.000000 14 H 5.905431 5.278347 3.812474 0.000000 15 S 5.978671 4.468881 2.429611 2.429611 0.000000 16 O 6.618899 5.112396 3.476367 3.476367 1.446011 17 O 6.986470 5.364472 2.707485 2.707485 1.446621 18 H 5.897569 5.374892 4.380550 1.749979 2.429529 19 H 4.926502 2.785459 1.749979 4.380550 2.429529 16 17 18 19 16 O 0.000000 17 O 2.490862 0.000000 18 H 2.727515 3.354514 0.000000 19 H 2.727515 3.354514 4.230007 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243141 0.6787494 0.6028238 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1199404512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.101147505879 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=4.38D-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 0.000038220 -0.000010708 0.000183140 2 6 0.000038218 0.000010705 0.000183149 3 6 0.000027610 -0.000020096 -0.000048851 4 6 0.000009337 0.000008912 -0.000296650 5 6 0.000009337 -0.000008911 -0.000296632 6 6 0.000027607 0.000020095 -0.000048848 7 6 0.000031410 -0.000021228 0.000374164 8 6 0.000031410 0.000021225 0.000374163 9 1 0.000002140 -0.000001794 -0.000004313 10 1 -0.000009645 -0.000003301 -0.000041587 11 1 -0.000009646 0.000003303 -0.000041580 12 1 0.000002139 0.000001794 -0.000004305 13 1 0.000008362 -0.000009682 0.000066480 14 1 0.000008360 0.000009691 0.000066479 15 16 -0.000098507 -0.000000003 0.000054311 16 8 -0.000598324 -0.000000004 -0.000232323 17 8 0.000467580 0.000000004 -0.000349203 18 1 0.000007196 -0.000035935 0.000031207 19 1 0.000007196 0.000035934 0.000031198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598324 RMS 0.000152134 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 = 0.029297599 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.05066 # 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 0.738543 -0.709815 -0.141830 2 6 0 0.738543 0.709815 -0.141831 3 6 0 1.942885 1.409271 -0.165573 4 6 0 3.151463 0.697832 -0.184343 5 6 0 3.151463 -0.697831 -0.184342 6 6 0 1.942885 -1.409270 -0.165571 7 6 0 -0.608325 -1.346979 -0.091137 8 6 0 -0.608325 1.346979 -0.091137 9 1 0 1.948449 2.497664 -0.165081 10 1 0 4.094932 1.242432 -0.197114 11 1 0 4.094932 -1.242431 -0.197113 12 1 0 1.948449 -2.497664 -0.165078 13 1 0 -0.826211 -1.915496 -1.019037 14 1 0 -0.826211 1.915495 -1.019038 15 16 0 -1.744637 0.000000 0.159671 16 8 0 -2.190646 0.000000 1.535229 17 8 0 -2.734106 -0.000001 -0.895650 18 1 0 -0.672200 2.108226 0.713531 19 1 0 -0.672200 -2.108226 0.713532 --------------------------------------------------------------------- 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 2.553055 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 3.179654 4.410257 4.831986 4.242795 14 H 3.179655 2.161392 2.941523 4.242795 4.831986 15 S 2.600178 2.600178 3.961016 4.957531 4.957531 16 O 3.449132 3.449132 4.686667 5.655265 5.655265 17 O 3.623723 3.623723 4.938957 5.969326 5.969326 18 H 3.265454 2.162728 2.846056 4.173223 4.827063 19 H 2.162728 3.265455 4.470377 4.827063 4.173223 6 7 8 9 10 6 C 0.000000 7 C 2.553055 0.000000 8 C 3.756477 2.693958 0.000000 9 H 3.906938 4.617774 2.804752 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 2.804752 4.617774 4.995327 4.312392 13 H 2.941523 1.109814 3.398855 5.282419 5.904719 14 H 4.410257 3.398855 1.109814 2.960895 5.034503 15 S 3.961016 1.780018 1.780018 4.470199 5.980928 16 O 4.686667 2.638780 2.638780 5.124596 6.637254 17 O 4.938957 2.642071 2.642071 5.357086 6.976199 18 H 4.470377 3.548240 1.109535 2.791312 4.929952 19 H 2.846056 1.109535 3.548241 5.371590 5.897604 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.034503 2.960895 0.000000 14 H 5.904720 5.282420 3.830991 0.000000 15 S 5.980928 4.470198 2.429400 2.429400 0.000000 16 O 6.637254 5.124596 3.472044 3.472044 1.446058 17 O 6.976199 5.357087 2.706365 2.706365 1.446634 18 H 5.897604 5.371590 4.383589 1.750046 2.429300 19 H 4.929952 2.791312 1.750046 4.383589 2.429300 16 17 18 19 16 O 0.000000 17 O 2.490888 0.000000 18 H 2.724973 3.359395 0.000000 19 H 2.724973 3.359395 4.216452 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247939 0.6783053 0.6023926 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0941804500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.101223585984 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=1.32D-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 0.000035308 -0.000010969 0.000167483 2 6 0.000035309 0.000010972 0.000167473 3 6 0.000023255 -0.000019811 -0.000044915 4 6 0.000003666 0.000008801 -0.000271486 5 6 0.000003665 -0.000008802 -0.000271507 6 6 0.000023257 0.000019811 -0.000044915 7 6 0.000027662 -0.000019150 0.000343956 8 6 0.000027662 0.000019154 0.000343956 9 1 0.000001795 -0.000001771 -0.000003952 10 1 -0.000010177 -0.000003288 -0.000037976 11 1 -0.000010176 0.000003287 -0.000037983 12 1 0.000001795 0.000001771 -0.000003958 13 1 0.000007993 -0.000007270 0.000063195 14 1 0.000007995 0.000007262 0.000063195 15 16 -0.000089490 0.000000001 0.000049905 16 8 -0.000542247 0.000000004 -0.000225401 17 8 0.000439510 -0.000000004 -0.000310515 18 1 0.000006609 -0.000034870 0.000026719 19 1 0.000006609 0.000034871 0.000026726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542247 RMS 0.000139640 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 = 0.032091715 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.29496 # 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 0.739371 -0.709779 -0.135754 2 6 0 0.739371 0.709779 -0.135755 3 6 0 1.943602 1.409222 -0.167204 4 6 0 3.152024 0.697842 -0.194168 5 6 0 3.152024 -0.697842 -0.194167 6 6 0 1.943602 -1.409222 -0.167203 7 6 0 -0.606982 -1.347387 -0.078688 8 6 0 -0.606982 1.347387 -0.078690 9 1 0 1.949131 2.497619 -0.166802 10 1 0 4.095380 1.242442 -0.213503 11 1 0 4.095380 -1.242441 -0.213502 12 1 0 1.949132 -2.497619 -0.166800 13 1 0 -0.824628 -1.924701 -1.001245 14 1 0 -0.824628 1.924700 -1.001247 15 16 0 -1.745250 0.000000 0.160226 16 8 0 -2.205900 0.000000 1.531000 17 8 0 -2.723463 -0.000001 -0.905549 18 1 0 -0.669667 2.101313 0.733018 19 1 0 -0.669666 -2.101313 0.733021 --------------------------------------------------------------------- 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 2.552868 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 3.183653 4.412908 4.831445 4.239141 14 H 3.183653 2.161297 2.936740 4.239141 4.831445 15 S 2.600910 2.600910 3.962417 4.959422 4.959422 16 O 3.457814 3.457814 4.699805 5.671907 5.671907 17 O 3.617678 3.617678 4.930776 5.959395 5.959395 18 H 3.262268 2.162527 2.849309 4.175491 4.827034 19 H 2.162527 3.262268 4.468045 4.827034 4.175491 6 7 8 9 10 6 C 0.000000 7 C 2.552868 0.000000 8 C 3.756622 2.694774 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 4.312379 2.484883 12 H 1.088411 2.804374 4.617959 4.995237 4.312379 13 H 2.936740 1.109852 3.406617 5.286487 5.904050 14 H 4.412908 3.406617 1.109852 2.952673 5.029165 15 S 3.962417 1.779940 1.779940 4.471409 5.983001 16 O 4.699805 2.638766 2.638766 5.136624 6.655304 17 O 4.930776 2.641712 2.641712 5.349485 6.965574 18 H 4.468045 3.543492 1.109596 2.797291 4.933481 19 H 2.849309 1.109596 3.543491 5.368235 5.897649 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 5.029165 2.952672 0.000000 14 H 5.904050 5.286487 3.849400 0.000000 15 S 5.983001 4.471409 2.429204 2.429204 0.000000 16 O 6.655305 5.136624 3.467658 3.467658 1.446104 17 O 6.965574 5.349485 2.705403 2.705403 1.446644 18 H 5.897650 5.368235 4.386396 1.750109 2.429092 19 H 4.933481 2.797291 1.750109 4.386396 2.429092 16 17 18 19 16 O 0.000000 17 O 2.490912 0.000000 18 H 2.722554 3.364298 0.000000 19 H 2.722554 3.364298 4.202626 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252310 0.6778975 0.6019968 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0705202815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.101293119394 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 0.000032524 -0.000011193 0.000152116 2 6 0.000032524 0.000011191 0.000152124 3 6 0.000019332 -0.000019548 -0.000041003 4 6 -0.000001345 0.000008723 -0.000246770 5 6 -0.000001345 -0.000008723 -0.000246747 6 6 0.000019330 0.000019548 -0.000041005 7 6 0.000024010 -0.000017233 0.000313965 8 6 0.000024010 0.000017229 0.000313966 9 1 0.000001482 -0.000001751 -0.000003603 10 1 -0.000010635 -0.000003274 -0.000034435 11 1 -0.000010637 0.000003275 -0.000034429 12 1 0.000001482 0.000001751 -0.000003598 13 1 0.000007643 -0.000004882 0.000059875 14 1 0.000007641 0.000004891 0.000059875 15 16 -0.000081349 0.000000001 0.000045637 16 8 -0.000487392 -0.000000006 -0.000217642 17 8 0.000410673 0.000000002 -0.000272922 18 1 0.000006027 -0.000033750 0.000022300 19 1 0.000006027 0.000033749 0.000022293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487392 RMS 0.000127351 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 = 0.035372559 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.53927 # 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 0.740178 -0.709746 -0.129690 2 6 0 0.740177 0.709746 -0.129690 3 6 0 1.944242 1.409178 -0.168839 4 6 0 3.152453 0.697852 -0.203979 5 6 0 3.152453 -0.697851 -0.203978 6 6 0 1.944242 -1.409178 -0.168838 7 6 0 -0.605651 -1.347761 -0.066215 8 6 0 -0.605651 1.347761 -0.066215 9 1 0 1.949739 2.497578 -0.168525 10 1 0 4.095651 1.242451 -0.229863 11 1 0 4.095652 -1.242451 -0.229861 12 1 0 1.949739 -2.497577 -0.168522 13 1 0 -0.823071 -1.933846 -0.983320 14 1 0 -0.823071 1.933845 -0.983321 15 16 0 -1.745804 0.000000 0.160777 16 8 0 -2.221049 0.000000 1.526608 17 8 0 -2.712642 -0.000001 -0.915335 18 1 0 -0.667148 2.094267 0.752490 19 1 0 -0.667147 -2.094266 0.752491 --------------------------------------------------------------------- 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 3.816373 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 3.187633 4.415564 4.830941 4.235545 14 H 3.187634 2.161215 2.932009 4.235545 4.830941 15 S 2.601579 2.601579 3.963694 4.961145 4.961145 16 O 3.466399 3.466399 4.712745 5.688272 5.688272 17 O 3.611501 3.611501 4.922358 5.949148 5.949148 18 H 3.259032 2.162337 2.852639 4.177817 4.827018 19 H 2.162337 3.259032 4.465683 4.827018 4.177817 6 7 8 9 10 6 C 0.000000 7 C 2.552697 0.000000 8 C 3.756754 2.695523 0.000000 9 H 3.906759 4.618129 2.804026 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 2.804026 4.618129 4.995155 4.312368 13 H 2.932009 1.109887 3.414278 5.290546 5.903422 14 H 4.415564 3.414278 1.109887 2.944514 5.023899 15 S 3.963694 1.779869 1.779869 4.472513 5.984888 16 O 4.712745 2.638760 2.638760 5.148479 6.673048 17 O 4.922358 2.641377 2.641377 5.341668 6.954597 18 H 4.465683 3.538589 1.109653 2.803395 4.937090 19 H 2.852639 1.109653 3.538589 5.364829 5.897708 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 5.023899 2.944514 0.000000 14 H 5.903422 5.290546 3.867691 0.000000 15 S 5.984888 4.472513 2.429023 2.429023 0.000000 16 O 6.673048 5.148478 3.463212 3.463212 1.446150 17 O 6.954597 5.341668 2.704599 2.704599 1.446649 18 H 5.897707 5.364829 4.388968 1.750167 2.428904 19 H 4.937090 2.803394 1.750167 4.388968 2.428904 16 17 18 19 16 O 0.000000 17 O 2.490934 0.000000 18 H 2.720261 3.369220 0.000000 19 H 2.720261 3.369220 4.188533 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256263 0.6775262 0.6016362 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0489622066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.101356191242 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 0.000029882 -0.000011404 0.000137034 2 6 0.000029883 0.000011406 0.000137031 3 6 0.000015780 -0.000019307 -0.000037094 4 6 -0.000005692 0.000008639 -0.000222379 5 6 -0.000005692 -0.000008639 -0.000222401 6 6 0.000015782 0.000019307 -0.000037092 7 6 0.000020455 -0.000015469 0.000284175 8 6 0.000020455 0.000015472 0.000284175 9 1 0.000001202 -0.000001732 -0.000003253 10 1 -0.000011025 -0.000003262 -0.000030943 11 1 -0.000011024 0.000003261 -0.000030949 12 1 0.000001202 0.000001731 -0.000003258 13 1 0.000007303 -0.000002556 0.000056518 14 1 0.000007304 0.000002548 0.000056518 15 16 -0.000073942 -0.000000003 0.000041451 16 8 -0.000433768 0.000000007 -0.000208904 17 8 0.000380987 -0.000000002 -0.000236482 18 1 0.000005454 -0.000032568 0.000017922 19 1 0.000005455 0.000032569 0.000017930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433768 RMS 0.000115253 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 = 0.039260525 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.78358 # 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 0.740961 -0.709716 -0.123635 2 6 0 0.740961 0.709716 -0.123635 3 6 0 1.944805 1.409138 -0.170476 4 6 0 3.152750 0.697860 -0.213776 5 6 0 3.152750 -0.697860 -0.213776 6 6 0 1.944806 -1.409138 -0.170475 7 6 0 -0.604332 -1.348101 -0.053717 8 6 0 -0.604333 1.348101 -0.053718 9 1 0 1.950272 2.497540 -0.170248 10 1 0 4.095746 1.242460 -0.246194 11 1 0 4.095746 -1.242459 -0.246194 12 1 0 1.950272 -2.497540 -0.170247 13 1 0 -0.821540 -1.942928 -0.965264 14 1 0 -0.821540 1.942926 -0.965266 15 16 0 -1.746299 0.000000 0.161324 16 8 0 -2.236090 0.000001 1.522054 17 8 0 -2.701644 -0.000001 -0.925007 18 1 0 -0.664645 2.087088 0.771937 19 1 0 -0.664645 -2.087088 0.771939 --------------------------------------------------------------------- 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 3.427987 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 3.427987 3.906682 3.414445 2.164878 13 H 2.161147 3.191593 4.418223 4.830473 4.232010 14 H 3.191593 2.161147 2.927334 4.232009 4.830473 15 S 2.602184 2.602184 3.964847 4.962700 4.962700 16 O 3.474885 3.474885 4.725485 5.704359 5.704359 17 O 3.605194 3.605194 4.913703 5.938584 5.938584 18 H 3.255748 2.162160 2.856045 4.180202 4.827015 19 H 2.162160 3.255748 4.463291 4.827015 4.180202 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 2.927334 1.109917 3.421836 5.294595 5.902834 14 H 4.418223 3.421836 1.109917 2.936424 5.018707 15 S 3.964847 1.779805 1.779805 4.473509 5.986591 16 O 4.725486 2.638762 2.638762 5.160157 6.690483 17 O 4.913703 2.641067 2.641067 5.333638 6.943271 18 H 4.463291 3.533535 1.109706 2.809622 4.940781 19 H 2.856045 1.109706 3.533535 5.361373 5.897779 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 5.018707 2.936424 0.000000 14 H 5.902834 5.294595 3.885854 0.000000 15 S 5.986591 4.473509 2.428857 2.428857 0.000000 16 O 6.690483 5.160157 3.458710 3.458710 1.446195 17 O 6.943270 5.333637 2.703956 2.703956 1.446651 18 H 5.897780 5.361373 4.391299 1.750221 2.428737 19 H 4.940781 2.809622 1.750221 4.391299 2.428737 16 17 18 19 16 O 0.000000 17 O 2.490953 0.000000 18 H 2.718097 3.374155 0.000000 19 H 2.718097 3.374155 4.174176 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259807 0.6771912 0.6013109 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0295031249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.101412879425 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 0.000027375 -0.000011608 0.000122181 2 6 0.000027373 0.000011606 0.000122180 3 6 0.000012614 -0.000019093 -0.000033193 4 6 -0.000009397 0.000008564 -0.000198379 5 6 -0.000009397 -0.000008565 -0.000198360 6 6 0.000012612 0.000019092 -0.000033195 7 6 0.000016992 -0.000013867 0.000254574 8 6 0.000016991 0.000013865 0.000254572 9 1 0.000000953 -0.000001714 -0.000002906 10 1 -0.000011342 -0.000003251 -0.000027515 11 1 -0.000011344 0.000003251 -0.000027511 12 1 0.000000953 0.000001715 -0.000002902 13 1 0.000006980 -0.000000259 0.000053124 14 1 0.000006978 0.000000267 0.000053124 15 16 -0.000067305 0.000000005 0.000037334 16 8 -0.000381316 -0.000000008 -0.000199249 17 8 0.000350504 -0.000000001 -0.000201099 18 1 0.000004889 -0.000031330 0.000013614 19 1 0.000004887 0.000031329 0.000013606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381316 RMS 0.000103342 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 = 0.043970448 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.02788 # 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 0.741722 -0.709689 -0.117589 2 6 0 0.741722 0.709689 -0.117589 3 6 0 1.945292 1.409102 -0.172114 4 6 0 3.152916 0.697868 -0.223560 5 6 0 3.152916 -0.697868 -0.223559 6 6 0 1.945292 -1.409102 -0.172112 7 6 0 -0.603026 -1.348405 -0.041199 8 6 0 -0.603026 1.348405 -0.041199 9 1 0 1.950730 2.497507 -0.171972 10 1 0 4.095665 1.242467 -0.262499 11 1 0 4.095665 -1.242467 -0.262498 12 1 0 1.950730 -2.497507 -0.171970 13 1 0 -0.820032 -1.951940 -0.947082 14 1 0 -0.820033 1.951939 -0.947083 15 16 0 -1.746736 0.000000 0.161867 16 8 0 -2.251022 0.000000 1.517339 17 8 0 -2.690471 -0.000001 -0.934563 18 1 0 -0.662161 2.079780 0.791357 19 1 0 -0.662161 -2.079780 0.791358 --------------------------------------------------------------------- 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 2.459662 3.756981 4.281073 3.816222 8 C 2.459662 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 3.195529 4.420882 4.830040 4.228534 14 H 3.195529 2.161093 2.922716 4.228534 4.830040 15 S 2.602725 2.602725 3.965877 4.964087 4.964087 16 O 3.483270 3.483270 4.738024 5.720165 5.720165 17 O 3.598757 3.598757 4.904813 5.927707 5.927707 18 H 3.252416 2.161994 2.859527 4.182648 4.827027 19 H 2.161994 3.252416 4.460872 4.827027 4.182648 6 7 8 9 10 6 C 0.000000 7 C 2.552400 0.000000 8 C 3.756981 2.696810 0.000000 9 H 3.906612 4.618420 2.803427 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 2.803427 4.618420 4.995014 4.312348 13 H 2.922716 1.109942 3.429284 5.298631 5.902285 14 H 4.420882 3.429284 1.109942 2.928407 5.013590 15 S 3.965877 1.779748 1.779748 4.474398 5.988110 16 O 4.738023 2.638774 2.638774 5.171656 6.707606 17 O 4.904813 2.640780 2.640780 5.325395 6.931597 18 H 4.460872 3.528328 1.109755 2.815971 4.944553 19 H 2.859527 1.109755 3.528328 5.357868 5.897867 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 5.013590 2.928407 0.000000 14 H 5.902285 5.298632 3.903879 0.000000 15 S 5.988110 4.474398 2.428707 2.428707 0.000000 16 O 6.707606 5.171656 3.454153 3.454153 1.446239 17 O 6.931597 5.325395 2.703473 2.703473 1.446649 18 H 5.897867 5.357868 4.393388 1.750269 2.428589 19 H 4.944553 2.815971 1.750269 4.393388 2.428589 16 17 18 19 16 O 0.000000 17 O 2.490971 0.000000 18 H 2.716066 3.379101 0.000000 19 H 2.716066 3.379101 4.159560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262950 0.6768924 0.6010209 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0121414655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.101463254599 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 0.000024997 -0.000011780 0.000107553 2 6 0.000024998 0.000011783 0.000107556 3 6 0.000009826 -0.000018897 -0.000029314 4 6 -0.000012474 0.000008492 -0.000174656 5 6 -0.000012474 -0.000008492 -0.000174672 6 6 0.000009829 0.000018896 -0.000029315 7 6 0.000013612 -0.000012415 0.000225136 8 6 0.000013613 0.000012417 0.000225141 9 1 0.000000734 -0.000001699 -0.000002557 10 1 -0.000011596 -0.000003241 -0.000024127 11 1 -0.000011595 0.000003241 -0.000024129 12 1 0.000000735 0.000001699 -0.000002560 13 1 0.000006664 0.000001976 0.000049693 14 1 0.000006666 -0.000001984 0.000049692 15 16 -0.000061444 -0.000000009 0.000033301 16 8 -0.000329982 0.000000008 -0.000188696 17 8 0.000319228 0.000000003 -0.000166743 18 1 0.000004331 -0.000030029 0.000009344 19 1 0.000004333 0.000030030 0.000009352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329982 RMS 0.000091616 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 = 0.049795243 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.27219 # 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 0.742461 -0.709666 -0.111550 2 6 0 0.742461 0.709666 -0.111550 3 6 0 1.945701 1.409070 -0.173751 4 6 0 3.152950 0.697875 -0.233329 5 6 0 3.152950 -0.697875 -0.233329 6 6 0 1.945701 -1.409070 -0.173750 7 6 0 -0.601731 -1.348673 -0.028661 8 6 0 -0.601732 1.348673 -0.028662 9 1 0 1.951113 2.497477 -0.173694 10 1 0 4.095407 1.242474 -0.278778 11 1 0 4.095408 -1.242473 -0.278777 12 1 0 1.951114 -2.497477 -0.173692 13 1 0 -0.818549 -1.960879 -0.928778 14 1 0 -0.818549 1.960878 -0.928780 15 16 0 -1.747114 0.000000 0.162406 16 8 0 -2.265842 0.000000 1.512462 17 8 0 -2.679125 -0.000001 -0.944000 18 1 0 -0.659696 2.072344 0.810740 19 1 0 -0.659696 -2.072343 0.810742 --------------------------------------------------------------------- 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 3.199441 4.423540 4.829641 4.225120 14 H 3.199441 2.161053 2.918157 4.225120 4.829640 15 S 2.603202 2.603202 3.966782 4.965306 4.965306 16 O 3.491550 3.491550 4.750356 5.735688 5.735688 17 O 3.592192 3.592192 4.895690 5.916517 5.916517 18 H 3.249037 2.161841 2.863084 4.185155 4.827056 19 H 2.161841 3.249037 4.458426 4.827055 4.185154 6 7 8 9 10 6 C 0.000000 7 C 2.552276 0.000000 8 C 3.757075 2.697347 0.000000 9 H 3.906551 4.618542 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 4.618542 4.994955 4.312340 13 H 2.918157 1.109963 3.436620 5.302653 5.901774 14 H 4.423540 3.436620 1.109963 2.920466 5.008550 15 S 3.966782 1.779699 1.779699 4.475180 5.989444 16 O 4.750356 2.638796 2.638796 5.182974 6.724416 17 O 4.895690 2.640517 2.640517 5.316942 6.919577 18 H 4.458426 3.522970 1.109799 2.822441 4.948408 19 H 2.863084 1.109799 3.522969 5.354316 5.897972 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.008550 2.920466 0.000000 14 H 5.901774 5.302652 3.921758 0.000000 15 S 5.989444 4.475180 2.428572 2.428572 0.000000 16 O 6.724416 5.182974 3.449545 3.449545 1.446282 17 O 6.919577 5.316942 2.703150 2.703150 1.446644 18 H 5.897972 5.354316 4.395230 1.750311 2.428461 19 H 4.948408 2.822441 1.750311 4.395230 2.428461 16 17 18 19 16 O 0.000000 17 O 2.490986 0.000000 18 H 2.714171 3.384053 0.000000 19 H 2.714171 3.384053 4.144688 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265698 0.6766298 0.6007659 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9968790221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.101507380065 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=3.11D-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 -0.000011963 0.000093133 2 6 0.000022762 0.000011961 0.000093130 3 6 0.000007398 -0.000018725 -0.000025456 4 6 -0.000014924 0.000008415 -0.000151252 5 6 -0.000014923 -0.000008416 -0.000151238 6 6 0.000007396 0.000018725 -0.000025451 7 6 0.000010329 -0.000011146 0.000195849 8 6 0.000010328 0.000011145 0.000195845 9 1 0.000000546 -0.000001686 -0.000002226 10 1 -0.000011784 -0.000003232 -0.000020782 11 1 -0.000011785 0.000003233 -0.000020780 12 1 0.000000545 0.000001686 -0.000002223 13 1 0.000006357 0.000004179 0.000046220 14 1 0.000006356 -0.000004171 0.000046221 15 16 -0.000056265 0.000000013 0.000029257 16 8 -0.000279779 -0.000000011 -0.000177109 17 8 0.000287108 -0.000000004 -0.000133423 18 1 0.000003787 -0.000028673 0.000005146 19 1 0.000003786 0.000028672 0.000005139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287108 RMS 0.000080074 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 = 0.057187998 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.51650 # 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 0.743177 -0.709645 -0.105517 2 6 0 0.743176 0.709646 -0.105517 3 6 0 1.946033 1.409043 -0.175388 4 6 0 3.152853 0.697881 -0.243086 5 6 0 3.152853 -0.697881 -0.243085 6 6 0 1.946033 -1.409043 -0.175387 7 6 0 -0.600450 -1.348906 -0.016106 8 6 0 -0.600450 1.348906 -0.016107 9 1 0 1.951422 2.497452 -0.175415 10 1 0 4.094974 1.242480 -0.295033 11 1 0 4.094975 -1.242479 -0.295031 12 1 0 1.951422 -2.497452 -0.175413 13 1 0 -0.817088 -1.969741 -0.910358 14 1 0 -0.817089 1.969740 -0.910359 15 16 0 -1.747433 0.000000 0.162940 16 8 0 -2.280547 0.000000 1.507425 17 8 0 -2.667607 -0.000001 -0.953319 18 1 0 -0.657253 2.064783 0.830083 19 1 0 -0.657253 -2.064782 0.830084 --------------------------------------------------------------------- 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 3.816102 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 3.203327 4.426194 4.829274 4.221767 14 H 3.203327 2.161026 2.913658 4.221767 4.829275 15 S 2.603614 2.603614 3.967564 4.966357 4.966357 16 O 3.499726 3.499726 4.762482 5.750927 5.750927 17 O 3.585500 3.585500 4.886334 5.905017 5.905017 18 H 3.245613 2.161700 2.866717 4.187723 4.827102 19 H 2.161700 3.245613 4.455955 4.827102 4.187723 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 2.802960 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 2.802960 4.618646 4.994904 4.312332 13 H 2.913658 1.109980 3.443839 5.306656 5.901300 14 H 4.426195 3.443839 1.109980 2.912605 5.003588 15 S 3.967564 1.779656 1.779656 4.475855 5.990595 16 O 4.762482 2.638829 2.638829 5.194109 6.740911 17 O 4.886334 2.640275 2.640275 5.308279 6.907214 18 H 4.455955 3.517461 1.109839 2.829030 4.952346 19 H 2.866717 1.109839 3.517461 5.350719 5.898096 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 5.003588 2.912606 0.000000 14 H 5.901300 5.306656 3.939481 0.000000 15 S 5.990595 4.475855 2.428454 2.428454 0.000000 16 O 6.740910 5.194109 3.444889 3.444889 1.446323 17 O 6.907214 5.308279 2.702988 2.702988 1.446635 18 H 5.898095 5.350719 4.396824 1.750348 2.428354 19 H 4.952346 2.829030 1.750348 4.396824 2.428354 16 17 18 19 16 O 0.000000 17 O 2.490999 0.000000 18 H 2.712416 3.389008 0.000000 19 H 2.712416 3.389008 4.129565 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268056 0.6764034 0.6005461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9837094666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.101545311572 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 0.000020640 -0.000012090 0.000078867 2 6 0.000020640 0.000012093 0.000078868 3 6 0.000005357 -0.000018577 -0.000021606 4 6 -0.000016781 0.000008369 -0.000128077 5 6 -0.000016782 -0.000008368 -0.000128088 6 6 0.000005361 0.000018576 -0.000021616 7 6 0.000007112 -0.000010023 0.000166692 8 6 0.000007113 0.000010024 0.000166694 9 1 0.000000385 -0.000001674 -0.000001886 10 1 -0.000011907 -0.000003225 -0.000017475 11 1 -0.000011905 0.000003224 -0.000017476 12 1 0.000000386 0.000001674 -0.000001888 13 1 0.000006062 0.000006317 0.000042708 14 1 0.000006063 -0.000006325 0.000042707 15 16 -0.000051867 -0.000000014 0.000025372 16 8 -0.000230569 0.000000012 -0.000164724 17 8 0.000254193 0.000000004 -0.000101049 18 1 0.000003248 -0.000027258 0.000000985 19 1 0.000003250 0.000027260 0.000000992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254193 RMS 0.000068742 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 = 0.066935617 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.76080 # 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 -0.667269 2 6 0 0.697454 0.732721 -0.667269 3 6 0 1.846403 1.414259 -0.077531 4 6 0 2.895984 0.725179 0.426633 5 6 0 2.895984 -0.725178 0.426633 6 6 0 1.846404 -1.414259 -0.077530 7 6 0 -0.429299 -1.421899 -1.023572 8 6 0 -0.429300 1.421897 -1.023573 9 1 0 1.828385 2.504138 -0.077839 10 1 0 3.763579 1.231421 0.848711 11 1 0 3.763579 -1.231420 0.848712 12 1 0 1.828386 -2.504138 -0.077837 13 1 0 -1.142247 -1.089300 -1.772465 14 1 0 -1.142248 1.089297 -1.772466 15 16 0 -1.775480 0.000000 0.359265 16 8 0 -1.377224 0.000001 1.724210 17 8 0 -3.084205 0.000000 -0.202266 18 1 0 -0.543804 2.475905 -0.798379 19 1 0 -0.543803 -2.475906 -0.798377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465443 0.000000 3 C 2.505474 1.460263 0.000000 4 C 2.855806 2.455649 1.353009 0.000000 5 C 2.455649 2.855806 2.435773 1.450356 0.000000 6 C 1.460264 2.505474 2.828517 2.435773 1.353008 7 C 1.368024 2.457420 3.757340 4.215512 3.694052 8 C 2.457419 1.368024 2.464524 3.694053 4.215512 9 H 3.479036 2.182739 1.090028 2.135171 3.438421 10 H 3.944258 3.456591 2.137035 1.089565 2.181548 11 H 3.456591 3.944258 3.396043 2.181548 1.089566 12 H 2.182740 3.479037 3.918438 3.438421 2.135171 13 H 2.175571 2.815266 4.251193 4.943246 4.612584 14 H 2.815265 2.175572 3.451151 4.612585 4.943246 15 S 2.775979 2.775979 3.912666 4.727896 4.727896 16 O 3.249668 3.249668 3.954512 4.524367 4.524367 17 O 3.879955 3.879955 5.130943 6.056736 6.056736 18 H 3.442847 2.143968 2.712896 4.049424 4.855896 19 H 2.143968 3.442847 4.622346 4.855896 4.049424 6 7 8 9 10 6 C 0.000000 7 C 2.464524 0.000000 8 C 3.757340 2.843796 0.000000 9 H 3.918438 4.626588 2.676341 0.000000 10 H 3.396043 5.303374 4.595864 2.494650 0.000000 11 H 2.137034 4.595863 5.303374 4.307884 2.462841 12 H 1.090028 2.676340 4.626587 5.008276 4.307884 13 H 3.451150 1.086167 2.715740 4.960767 6.026893 14 H 4.251193 2.715740 1.086167 3.701107 5.563983 15 S 3.912667 2.397132 2.397130 4.410171 5.695361 16 O 3.954513 3.235842 3.235840 4.449046 5.358242 17 O 5.130944 3.121676 3.121675 5.515408 7.036554 18 H 4.622347 3.905982 1.083862 2.479366 4.776525 19 H 2.712896 1.083861 3.905981 5.563028 5.916985 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 5.563982 3.701107 0.000000 14 H 6.026894 4.960767 2.178598 0.000000 15 S 5.695361 4.410172 2.476254 2.476254 0.000000 16 O 5.358242 4.449047 3.669950 3.669950 1.421859 17 O 7.036554 5.515409 2.724573 2.724572 1.424105 18 H 5.916985 5.563029 3.744017 1.797126 2.997878 19 H 4.776525 2.479366 1.797125 3.744017 2.997878 16 17 18 19 16 O 0.000000 17 O 2.573926 0.000000 18 H 3.631549 3.597095 0.000000 19 H 3.631550 3.597096 4.951811 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899150 0.6992488 0.6531737 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4177903668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.chk" B after Tr= -0.014230 0.000000 -0.026969 Rot= 0.999997 0.000000 0.002401 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) = 0.376837075191E-02 A.U. after 18 cycles NFock= 17 Conv=0.94D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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=2.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160599 -0.000134759 -0.000144314 2 6 0.000159890 0.000134087 -0.000144809 3 6 -0.000011739 0.000135609 0.000079281 4 6 0.000060482 -0.000027405 0.000116362 5 6 0.000061161 0.000027517 0.000116849 6 6 -0.000012833 -0.000135439 0.000078720 7 6 0.001477882 -0.001537949 -0.002360504 8 6 0.001477847 0.001538468 -0.002360458 9 1 0.000014252 0.000010690 0.000024959 10 1 0.000000765 -0.000009284 0.000013729 11 1 0.000000720 0.000009395 0.000013664 12 1 0.000014236 -0.000010637 0.000024925 13 1 0.000085828 -0.000108121 0.000234275 14 1 0.000085983 0.000108156 0.000234377 15 16 -0.003907138 0.000000035 0.004247674 16 8 0.000246964 -0.000000016 0.000982402 17 8 -0.000432584 -0.000000019 -0.000401359 18 1 0.000258814 0.000145959 -0.000377923 19 1 0.000258870 -0.000146287 -0.000377848 ------------------------------------------------------------------- Cartesian Forces: Max 0.004247674 RMS 0.000989014 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 = 0.000004093 at pt 20 Maximum DWI gradient std dev = 0.054362366 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 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 0.696140 -0.734876 -0.668846 2 6 0 0.696140 0.734875 -0.668847 3 6 0 1.847400 1.414800 -0.076504 4 6 0 2.895802 0.725959 0.427085 5 6 0 2.895803 -0.725958 0.427085 6 6 0 1.847401 -1.414800 -0.076503 7 6 0 -0.417805 -1.430188 -1.036610 8 6 0 -0.417806 1.430186 -1.036611 9 1 0 1.829244 2.504774 -0.076425 10 1 0 3.763814 1.231073 0.849691 11 1 0 3.763815 -1.231071 0.849692 12 1 0 1.829246 -2.504774 -0.076423 13 1 0 -1.147619 -1.088668 -1.764280 14 1 0 -1.147619 1.088665 -1.764282 15 16 0 -1.783979 0.000000 0.368530 16 8 0 -1.376247 0.000001 1.728688 17 8 0 -3.086229 0.000000 -0.203969 18 1 0 -0.527335 2.486686 -0.821515 19 1 0 -0.527334 -2.486688 -0.821514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469752 0.000000 3 C 2.509457 1.462384 0.000000 4 C 2.858954 2.457572 1.351759 0.000000 5 C 2.457572 2.858954 2.436308 1.451917 0.000000 6 C 1.462384 2.509457 2.829600 2.436308 1.351759 7 C 1.363665 2.462442 3.761238 4.215610 3.690303 8 C 2.462442 1.363665 2.460325 3.690303 4.215610 9 H 3.482847 2.183445 1.090125 2.134304 3.439288 10 H 3.947345 3.458727 2.136407 1.089578 2.182203 11 H 3.458727 3.947345 3.395750 2.182203 1.089578 12 H 2.183445 3.482847 3.919616 3.439288 2.134304 13 H 2.173612 2.815090 4.252773 4.944108 4.613339 14 H 2.815089 2.173612 3.453273 4.613339 4.944108 15 S 2.786967 2.786967 3.922579 4.736117 4.736117 16 O 3.253153 3.253152 3.956296 4.524555 4.524555 17 O 3.881039 3.881039 5.134063 6.058873 6.058873 18 H 3.449444 2.142205 2.709862 4.046855 4.857773 19 H 2.142205 3.449444 4.627744 4.857773 4.046855 6 7 8 9 10 6 C 0.000000 7 C 2.460325 0.000000 8 C 3.761238 2.860374 0.000000 9 H 3.919616 4.631966 2.669444 0.000000 10 H 3.395750 5.303431 4.591702 2.494507 0.000000 11 H 2.136407 4.591702 5.303431 4.307760 2.462144 12 H 1.090125 2.669444 4.631966 5.009548 4.307760 13 H 3.453273 1.085711 2.721535 4.962197 6.027953 14 H 4.252773 2.721535 1.085711 3.703504 5.565546 15 S 3.922580 2.426167 2.426166 4.418966 5.703075 16 O 3.956296 3.257441 3.257440 4.450562 5.358023 17 O 5.134063 3.139938 3.139937 5.518337 7.039093 18 H 4.627744 3.924304 1.083723 2.471630 4.773202 19 H 2.709861 1.083723 3.924305 5.569858 5.918498 11 12 13 14 15 11 H 0.000000 12 H 2.494507 0.000000 13 H 5.565546 3.703504 0.000000 14 H 6.027953 4.962196 2.177333 0.000000 15 S 5.703075 4.418967 2.477707 2.477707 0.000000 16 O 5.358023 4.450563 3.665828 3.665828 1.419955 17 O 7.039093 5.518338 2.716243 2.716243 1.422536 18 H 5.918499 5.569858 3.749228 1.796670 3.029682 19 H 4.773202 2.471630 1.796670 3.749228 3.029683 16 17 18 19 16 O 0.000000 17 O 2.580542 0.000000 18 H 3.661665 3.621175 0.000000 19 H 3.661667 3.621177 4.973374 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745208 0.6972197 0.6516936 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1098361795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = 0.318122078079E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-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=4.94D-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=5.09D-08 Max=6.04D-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 -0.000052612 -0.000357805 -0.000336991 2 6 -0.000052614 0.000357810 -0.000336991 3 6 0.000141423 0.000160142 0.000195503 4 6 0.000024309 0.000083763 0.000164055 5 6 0.000024312 -0.000083763 0.000164054 6 6 0.000141446 -0.000160146 0.000195516 7 6 0.002754925 -0.002283706 -0.003676063 8 6 0.002754944 0.002283708 -0.003676066 9 1 0.000020847 0.000013889 0.000035848 10 1 0.000002401 -0.000010718 0.000024789 11 1 0.000002398 0.000010720 0.000024788 12 1 0.000020850 -0.000013894 0.000035848 13 1 0.000011528 -0.000082100 0.000244944 14 1 0.000011527 0.000082109 0.000244944 15 16 -0.006247475 -0.000000003 0.006827078 16 8 0.000338009 -0.000000002 0.001652367 17 8 -0.000712384 -0.000000004 -0.000608515 18 1 0.000408087 0.000217214 -0.000587556 19 1 0.000408080 -0.000217213 -0.000587552 ------------------------------------------------------------------- Cartesian Forces: Max 0.006827078 RMS 0.001589337 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 = 0.000003101 at pt 14 Maximum DWI gradient std dev = 0.030179720 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 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 0.695175 -0.736694 -0.670347 2 6 0 0.695174 0.736693 -0.670347 3 6 0 1.848320 1.415247 -0.075618 4 6 0 2.895701 0.726586 0.427620 5 6 0 2.895701 -0.726585 0.427621 6 6 0 1.848321 -1.415247 -0.075617 7 6 0 -0.406652 -1.438094 -1.049819 8 6 0 -0.406653 1.438092 -1.049820 9 1 0 1.830044 2.505299 -0.074967 10 1 0 3.763950 1.230758 0.850876 11 1 0 3.763950 -1.230756 0.850876 12 1 0 1.830046 -2.505298 -0.074965 13 1 0 -1.151670 -1.088954 -1.757613 14 1 0 -1.151671 1.088952 -1.757614 15 16 0 -1.792555 0.000000 0.377939 16 8 0 -1.375403 0.000001 1.733375 17 8 0 -3.088248 0.000000 -0.205605 18 1 0 -0.509910 2.497321 -0.846069 19 1 0 -0.509909 -2.497322 -0.846067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473387 0.000000 3 C 2.512826 1.464200 0.000000 4 C 2.861649 2.459258 1.350744 0.000000 5 C 2.459258 2.861649 2.436740 1.453171 0.000000 6 C 1.464200 2.512826 2.830494 2.436740 1.350744 7 C 1.360141 2.467330 3.765039 4.215946 3.687087 8 C 2.467330 1.360141 2.456521 3.687087 4.215946 9 H 3.486104 2.184118 1.090205 2.133550 3.439955 10 H 3.949983 3.460578 2.135899 1.089583 2.182702 11 H 3.460578 3.949983 3.395492 2.182702 1.089583 12 H 2.184118 3.486104 3.920588 3.439955 2.133550 13 H 2.171882 2.815310 4.254418 4.944961 4.613868 14 H 2.815310 2.171882 3.454783 4.613868 4.944961 15 S 2.798289 2.798289 3.932507 4.744485 4.744485 16 O 3.256976 3.256975 3.958253 4.524959 4.524959 17 O 3.882395 3.882395 5.137074 6.061068 6.061068 18 H 3.455714 2.140775 2.706608 4.044252 4.859428 19 H 2.140775 3.455714 4.632821 4.859428 4.044252 6 7 8 9 10 6 C 0.000000 7 C 2.456521 0.000000 8 C 3.765039 2.876186 0.000000 9 H 3.920588 4.637186 2.663097 0.000000 10 H 3.395491 5.303709 4.587980 2.494319 0.000000 11 H 2.135899 4.587979 5.303709 4.307584 2.461514 12 H 1.090205 2.663096 4.637186 5.010597 4.307584 13 H 3.454783 1.085321 2.728000 4.963927 6.028980 14 H 4.254418 2.728000 1.085321 3.705127 5.566655 15 S 3.932507 2.455063 2.455062 4.427739 5.710795 16 O 3.958254 3.279141 3.279140 4.452135 5.357846 17 O 5.137074 3.157811 3.157810 5.521158 7.041557 18 H 4.632821 3.942038 1.083578 2.463747 4.769663 19 H 2.706608 1.083578 3.942038 5.576396 5.919803 11 12 13 14 15 11 H 0.000000 12 H 2.494319 0.000000 13 H 5.566655 3.705127 0.000000 14 H 6.028980 4.963927 2.177906 0.000000 15 S 5.710795 4.427740 2.481358 2.481358 0.000000 16 O 5.357846 4.452137 3.663725 3.663725 1.418176 17 O 7.041558 5.521159 2.710145 2.710144 1.421036 18 H 5.919803 5.576396 3.755547 1.796183 3.062676 19 H 4.769663 2.463747 1.796183 3.755547 3.062677 16 17 18 19 16 O 0.000000 17 O 2.587176 0.000000 18 H 3.693131 3.646180 0.000000 19 H 3.693132 3.646182 4.994643 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9592973 0.6951110 0.6502221 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7978648635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = 0.238060723109E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-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 -0.000081062 -0.000411718 -0.000429439 2 6 -0.000081062 0.000411714 -0.000429444 3 6 0.000208516 0.000147285 0.000221215 4 6 0.000027839 0.000103861 0.000216522 5 6 0.000027842 -0.000103859 0.000216522 6 6 0.000208521 -0.000147287 0.000221217 7 6 0.003402453 -0.002601241 -0.004500117 8 6 0.003402463 0.002601250 -0.004500124 9 1 0.000022962 0.000012952 0.000043099 10 1 0.000000783 -0.000010508 0.000036467 11 1 0.000000783 0.000010509 0.000036468 12 1 0.000022963 -0.000012952 0.000043099 13 1 0.000007614 -0.000089766 0.000217898 14 1 0.000007616 0.000089768 0.000217898 15 16 -0.007668184 0.000000002 0.008437430 16 8 0.000336811 -0.000000003 0.002128208 17 8 -0.000876220 -0.000000005 -0.000698042 18 1 0.000514682 0.000252992 -0.000739439 19 1 0.000514681 -0.000252993 -0.000739438 ------------------------------------------------------------------- Cartesian Forces: Max 0.008437430 RMS 0.001946721 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 = 0.000002224 at pt 67 Maximum DWI gradient std dev = 0.016379593 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73273 # 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 -0.738196 -0.671803 2 6 0 0.694543 0.738196 -0.671803 3 6 0 1.849185 1.415583 -0.074870 4 6 0 2.895678 0.727074 0.428251 5 6 0 2.895679 -0.727073 0.428252 6 6 0 1.849185 -1.415583 -0.074869 7 6 0 -0.395811 -1.445491 -1.063234 8 6 0 -0.395812 1.445489 -1.063235 9 1 0 1.830783 2.505696 -0.073494 10 1 0 3.763981 1.230488 0.852289 11 1 0 3.763982 -1.230487 0.852290 12 1 0 1.830785 -2.505696 -0.073492 13 1 0 -1.154318 -1.089966 -1.752673 14 1 0 -1.154318 1.089963 -1.752675 15 16 0 -1.801195 0.000000 0.387493 16 8 0 -1.374752 0.000001 1.738311 17 8 0 -3.090267 0.000000 -0.207122 18 1 0 -0.491712 2.507585 -0.871913 19 1 0 -0.491710 -2.507587 -0.871911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476392 0.000000 3 C 2.515610 1.465736 0.000000 4 C 2.863937 2.460740 1.349935 0.000000 5 C 2.460740 2.863937 2.437059 1.454148 0.000000 6 C 1.465736 2.515610 2.831166 2.437059 1.349935 7 C 1.357334 2.471958 3.768635 4.216452 3.684367 8 C 2.471958 1.357334 2.453114 3.684367 4.216452 9 H 3.488818 2.184737 1.090269 2.132896 3.440428 10 H 3.952218 3.462176 2.135493 1.089580 2.183072 11 H 3.462176 3.952218 3.395255 2.183072 1.089580 12 H 2.184737 3.488818 3.921322 3.440428 2.132896 13 H 2.170325 2.815802 4.256034 4.945760 4.614174 14 H 2.815802 2.170325 3.455732 4.614174 4.945759 15 S 2.809938 2.809938 3.942452 4.752991 4.752991 16 O 3.261221 3.261221 3.960463 4.525646 4.525646 17 O 3.884025 3.884025 5.139995 6.063323 6.063323 18 H 3.461552 2.139622 2.703247 4.041665 4.860850 19 H 2.139622 3.461552 4.637491 4.860850 4.041665 6 7 8 9 10 6 C 0.000000 7 C 2.453114 0.000000 8 C 3.768635 2.890980 0.000000 9 H 3.921322 4.642110 2.657321 0.000000 10 H 3.395255 5.304146 4.584685 2.494089 0.000000 11 H 2.135493 4.584685 5.304146 4.307365 2.460975 12 H 1.090269 2.657321 4.642110 5.011392 4.307365 13 H 3.455732 1.084923 2.734810 4.965809 6.029926 14 H 4.256034 2.734810 1.084923 3.706046 5.567338 15 S 3.942453 2.483779 2.483779 4.436473 5.718508 16 O 3.960463 3.300974 3.300973 4.453830 5.357772 17 O 5.139996 3.175290 3.175289 5.523867 7.043947 18 H 4.637491 3.958865 1.083443 2.455903 4.766002 19 H 2.703247 1.083443 3.958865 5.582513 5.920894 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 4.965809 2.179929 0.000000 15 S 5.718508 4.436474 2.487326 2.487326 0.000000 16 O 5.357772 4.453831 3.663822 3.663822 1.416531 17 O 7.043947 5.523868 2.706410 2.706409 1.419604 18 H 5.920894 5.582513 3.762600 1.795673 3.096585 19 H 4.766002 2.455903 1.795673 3.762600 3.096586 16 17 18 19 16 O 0.000000 17 O 2.593782 0.000000 18 H 3.725723 3.671842 0.000000 19 H 3.725724 3.671844 5.015172 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9442862 0.6929158 0.6487671 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4831529696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.chk" B after Tr= 0.000342 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) = 0.146255602914E-02 A.U. after 13 cycles NFock= 12 Conv=0.74D-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 -0.000048700 -0.000396872 -0.000487293 2 6 -0.000048701 0.000396870 -0.000487297 3 6 0.000241518 0.000113936 0.000211553 4 6 0.000040117 0.000096485 0.000264026 5 6 0.000040119 -0.000096483 0.000264027 6 6 0.000241520 -0.000113937 0.000211554 7 6 0.003696804 -0.002621173 -0.004948611 8 6 0.003696812 0.002621177 -0.004948619 9 1 0.000022649 0.000010056 0.000046224 10 1 -0.000001736 -0.000009263 0.000046639 11 1 -0.000001736 0.000009263 0.000046638 12 1 0.000022649 -0.000010057 0.000046224 13 1 0.000020965 -0.000096669 0.000166468 14 1 0.000020965 0.000096672 0.000166469 15 16 -0.008398873 -0.000000003 0.009317466 16 8 0.000257465 0.000000001 0.002441258 17 8 -0.000956264 -0.000000002 -0.000692342 18 1 0.000577214 0.000255151 -0.000832193 19 1 0.000577212 -0.000255151 -0.000832191 ------------------------------------------------------------------- Cartesian Forces: Max 0.009317466 RMS 0.002128677 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 = 0.011093668 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.97700 # 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 -0.739432 -0.673277 2 6 0 0.694215 0.739432 -0.673277 3 6 0 1.850015 1.415811 -0.074239 4 6 0 2.895720 0.727455 0.428984 5 6 0 2.895720 -0.727454 0.428984 6 6 0 1.850016 -1.415811 -0.074238 7 6 0 -0.385219 -1.452303 -1.076858 8 6 0 -0.385220 1.452302 -1.076859 9 1 0 1.831466 2.505973 -0.072032 10 1 0 3.763915 1.230267 0.853931 11 1 0 3.763916 -1.230266 0.853932 12 1 0 1.831467 -2.505972 -0.072031 13 1 0 -1.155703 -1.091415 -1.749405 14 1 0 -1.155704 1.091413 -1.749407 15 16 0 -1.809875 0.000000 0.397178 16 8 0 -1.374356 0.000001 1.743498 17 8 0 -3.092283 0.000000 -0.208480 18 1 0 -0.473005 2.517267 -0.898763 19 1 0 -0.473004 -2.517268 -0.898761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478864 0.000000 3 C 2.517895 1.467042 0.000000 4 C 2.865896 2.462062 1.349283 0.000000 5 C 2.462062 2.865896 2.437277 1.454909 0.000000 6 C 1.467042 2.517895 2.831622 2.437277 1.349283 7 C 1.355080 2.476238 3.771949 4.217045 3.682055 8 C 2.476238 1.355080 2.450073 3.682055 4.217045 9 H 3.491058 2.185292 1.090322 2.132318 3.440742 10 H 3.954130 3.463574 2.135167 1.089570 2.183350 11 H 3.463574 3.954130 3.395031 2.183350 1.089570 12 H 2.185292 3.491058 3.921828 3.440742 2.132318 13 H 2.168903 2.816425 4.257548 4.946483 4.614313 14 H 2.816425 2.168903 3.456265 4.614313 4.946483 15 S 2.821897 2.821896 3.952411 4.761598 4.761599 16 O 3.265968 3.265968 3.962986 4.526663 4.526664 17 O 3.885918 3.885918 5.142845 6.065618 6.065618 18 H 3.466891 2.138678 2.699901 4.039139 4.862040 19 H 2.138678 3.466891 4.641699 4.862040 4.039139 6 7 8 9 10 6 C 0.000000 7 C 2.450072 0.000000 8 C 3.771949 2.904605 0.000000 9 H 3.921828 4.646646 2.652092 0.000000 10 H 3.395031 5.304663 4.581765 2.493831 0.000000 11 H 2.135167 4.581765 5.304663 4.307116 2.460533 12 H 1.090322 2.652092 4.646646 5.011945 4.307116 13 H 3.456265 1.084530 2.741616 4.967692 6.030773 14 H 4.257548 2.741616 1.084530 3.706446 5.567701 15 S 3.952411 2.512292 2.512291 4.445157 5.726196 16 O 3.962986 3.322948 3.322947 4.455708 5.357865 17 O 5.142845 3.192406 3.192405 5.526465 7.046256 18 H 4.641699 3.974533 1.083317 2.448305 4.762331 19 H 2.699901 1.083317 3.974533 5.588113 5.921776 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 4.967692 2.182828 0.000000 15 S 5.726196 4.445157 2.495386 2.495386 0.000000 16 O 5.357865 4.455710 3.665975 3.665975 1.415010 17 O 7.046257 5.526466 2.704807 2.704806 1.418236 18 H 5.921776 5.588113 3.769915 1.795197 3.131025 19 H 4.762331 2.448304 1.795197 3.769915 3.131026 16 17 18 19 16 O 0.000000 17 O 2.600286 0.000000 18 H 3.759069 3.697802 0.000000 19 H 3.759071 3.697804 5.034535 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295228 0.6906366 0.6473350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1674516427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = 0.493599897709E-03 A.U. after 13 cycles NFock= 12 Conv=0.63D-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= 56 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 0.000016932 -0.000349916 -0.000533080 2 6 0.000016931 0.000349915 -0.000533082 3 6 0.000255223 0.000074684 0.000185830 4 6 0.000053364 0.000078821 0.000306051 5 6 0.000053366 -0.000078820 0.000306051 6 6 0.000255225 -0.000074685 0.000185830 7 6 0.003762041 -0.002451515 -0.005135801 8 6 0.003762048 0.002451519 -0.005135809 9 1 0.000021152 0.000006564 0.000046267 10 1 -0.000004504 -0.000007573 0.000055059 11 1 -0.000004504 0.000007573 0.000055059 12 1 0.000021152 -0.000006564 0.000046267 13 1 0.000042385 -0.000097600 0.000107350 14 1 0.000042386 0.000097601 0.000107350 15 16 -0.008638792 -0.000000002 0.009674493 16 8 0.000121254 0.000000001 0.002631698 17 8 -0.000979516 -0.000000002 -0.000618237 18 1 0.000601929 0.000234624 -0.000875649 19 1 0.000601928 -0.000234624 -0.000875648 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674493 RMS 0.002189451 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 = 0.008585363 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.22127 # 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 -0.740444 -0.674835 2 6 0 0.694185 0.740443 -0.674835 3 6 0 1.850830 1.415942 -0.073709 4 6 0 2.895810 0.727752 0.429828 5 6 0 2.895811 -0.727751 0.429828 6 6 0 1.850831 -1.415942 -0.073708 7 6 0 -0.374832 -1.458469 -1.090698 8 6 0 -0.374833 1.458467 -1.090699 9 1 0 1.832098 2.506141 -0.070601 10 1 0 3.763753 1.230093 0.855810 11 1 0 3.763754 -1.230091 0.855811 12 1 0 1.832099 -2.506141 -0.070600 13 1 0 -1.155930 -1.093034 -1.747757 14 1 0 -1.155930 1.093032 -1.747759 15 16 0 -1.818570 0.000000 0.406982 16 8 0 -1.374279 0.000001 1.748946 17 8 0 -3.094295 0.000000 -0.209631 18 1 0 -0.454067 2.526185 -0.926344 19 1 0 -0.454066 -2.526187 -0.926342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480888 0.000000 3 C 2.519759 1.468156 0.000000 4 C 2.867583 2.463250 1.348755 0.000000 5 C 2.463250 2.867583 2.437407 1.455502 0.000000 6 C 1.468156 2.519759 2.831885 2.437407 1.348755 7 C 1.353255 2.480112 3.774928 4.217661 3.680089 8 C 2.480112 1.353255 2.447377 3.680089 4.217661 9 H 3.492887 2.185780 1.090364 2.131803 3.440926 10 H 3.955773 3.464806 2.134905 1.089556 2.183560 11 H 3.464806 3.955773 3.394816 2.183560 1.089556 12 H 2.185780 3.492887 3.922130 3.440926 2.131803 13 H 2.167581 2.817042 4.258874 4.947094 4.614316 14 H 2.817042 2.167581 3.456490 4.614316 4.947094 15 S 2.834171 2.834171 3.962380 4.770276 4.770276 16 O 3.271317 3.271317 3.965891 4.528064 4.528064 17 O 3.888091 3.888090 5.145642 6.067940 6.067940 18 H 3.471687 2.137899 2.696697 4.036737 4.863022 19 H 2.137899 3.471687 4.645418 4.863022 4.036737 6 7 8 9 10 6 C 0.000000 7 C 2.447377 0.000000 8 C 3.774928 2.916936 0.000000 9 H 3.922130 4.650728 2.647407 0.000000 10 H 3.394816 5.305200 4.579187 2.493558 0.000000 11 H 2.134905 4.579187 5.305200 4.306851 2.460184 12 H 1.090364 2.647407 4.650728 5.012283 4.306851 13 H 3.456490 1.084151 2.748090 4.969430 6.031481 14 H 4.258874 2.748090 1.084151 3.706487 5.567822 15 S 3.962381 2.540582 2.540582 4.453786 5.733839 16 O 3.965892 3.345088 3.345087 4.457841 5.358189 17 O 5.145642 3.209188 3.209187 5.528962 7.048483 18 H 4.645418 3.988829 1.083195 2.441157 4.758775 19 H 2.696697 1.083195 3.988829 5.593135 5.922474 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 6.031481 4.969430 2.186066 0.000000 15 S 5.733839 4.453787 2.505338 2.505338 0.000000 16 O 5.358190 4.457843 3.670060 3.670060 1.413599 17 O 7.048484 5.528963 2.705146 2.705145 1.416928 18 H 5.922474 5.593135 3.777047 1.794788 3.165634 19 H 4.758774 2.441157 1.794788 3.777047 3.165635 16 17 18 19 16 O 0.000000 17 O 2.606623 0.000000 18 H 3.792832 3.723720 0.000000 19 H 3.792833 3.723721 5.052372 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150236 0.6882730 0.6459293 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8518719638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.480833403117E-03 A.U. after 13 cycles NFock= 12 Conv=0.49D-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 0.000099382 -0.000293303 -0.000579320 2 6 0.000099383 0.000293302 -0.000579323 3 6 0.000259122 0.000038558 0.000154540 4 6 0.000063087 0.000059805 0.000342659 5 6 0.000063088 -0.000059804 0.000342658 6 6 0.000259123 -0.000038558 0.000154541 7 6 0.003681520 -0.002168921 -0.005139617 8 6 0.003681524 0.002168923 -0.005139624 9 1 0.000019188 0.000003306 0.000044239 10 1 -0.000007261 -0.000005827 0.000061914 11 1 -0.000007260 0.000005827 0.000061913 12 1 0.000019188 -0.000003306 0.000044239 13 1 0.000065119 -0.000090641 0.000048644 14 1 0.000065119 0.000090642 0.000048644 15 16 -0.008533603 -0.000000002 0.009660235 16 8 -0.000053357 0.000000001 0.002730704 17 8 -0.000965921 -0.000000001 -0.000497849 18 1 0.000596280 0.000200419 -0.000879600 19 1 0.000596279 -0.000200419 -0.000879599 ------------------------------------------------------------------- Cartesian Forces: Max 0.009660235 RMS 0.002167580 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= -0.0001838329 Current lowest Hessian eigenvalue = 0.0000546850 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000779 at pt 45 Maximum DWI gradient std dev = 0.007307014 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.46554 # 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 0.694465 -0.741268 -0.676545 2 6 0 0.694465 0.741267 -0.676546 3 6 0 1.851646 1.415993 -0.073267 4 6 0 2.895937 0.727983 0.430796 5 6 0 2.895937 -0.727982 0.430796 6 6 0 1.851646 -1.415993 -0.073266 7 6 0 -0.364620 -1.463934 -1.104764 8 6 0 -0.364620 1.463933 -1.104765 9 1 0 1.832689 2.506220 -0.069213 10 1 0 3.763492 1.229961 0.857947 11 1 0 3.763493 -1.229959 0.857947 12 1 0 1.832691 -2.506220 -0.069211 13 1 0 -1.155077 -1.094572 -1.747685 14 1 0 -1.155078 1.094570 -1.747687 15 16 0 -1.827258 0.000000 0.416894 16 8 0 -1.374589 0.000001 1.754673 17 8 0 -3.096307 0.000000 -0.210533 18 1 0 -0.435173 2.534196 -0.954387 19 1 0 -0.435172 -2.534197 -0.954385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482536 0.000000 3 C 2.521267 1.469104 0.000000 4 C 2.869038 2.464317 1.348325 0.000000 5 C 2.464317 2.869038 2.437468 1.455964 0.000000 6 C 1.469104 2.521267 2.831986 2.437468 1.348325 7 C 1.351769 2.483535 3.777539 4.218254 3.678424 8 C 2.483535 1.351769 2.445020 3.678424 4.218254 9 H 3.494365 2.186199 1.090399 2.131345 3.441012 10 H 3.957188 3.465893 2.134695 1.089538 2.183724 11 H 3.465893 3.957188 3.394611 2.183724 1.089538 12 H 2.186199 3.494365 3.922261 3.441012 2.131345 13 H 2.166327 2.817526 4.259929 4.947545 4.614205 14 H 2.817526 2.166327 3.456498 4.614205 4.947545 15 S 2.846784 2.846784 3.972358 4.778988 4.778988 16 O 3.277391 3.277390 3.969255 4.529901 4.529901 17 O 3.890578 3.890578 5.148409 6.070276 6.070276 18 H 3.475909 2.137257 2.693750 4.034529 4.863828 19 H 2.137257 3.475909 4.648646 4.863828 4.034529 6 7 8 9 10 6 C 0.000000 7 C 2.445019 0.000000 8 C 3.777539 2.927867 0.000000 9 H 3.922261 4.654316 2.643275 0.000000 10 H 3.394611 5.305715 4.576930 2.493283 0.000000 11 H 2.134695 4.576930 5.305715 4.306584 2.459920 12 H 1.090399 2.643274 4.654316 5.012440 4.306584 13 H 3.456498 1.083790 2.753928 4.970888 6.032006 14 H 4.259929 2.753928 1.083790 3.706317 5.567763 15 S 3.972358 2.568630 2.568629 4.462360 5.741413 16 O 3.969256 3.367421 3.367421 4.460306 5.358806 17 O 5.148409 3.225658 3.225657 5.531376 7.050624 18 H 4.648646 4.001579 1.083076 2.434649 4.755457 19 H 2.693750 1.083076 4.001579 5.597547 5.923024 11 12 13 14 15 11 H 0.000000 12 H 2.493283 0.000000 13 H 5.567763 3.706317 0.000000 14 H 6.032006 4.970888 2.189142 0.000000 15 S 5.741413 4.462361 2.517006 2.517006 0.000000 16 O 5.358806 4.460307 3.675975 3.675975 1.412290 17 O 7.050624 5.531377 2.707268 2.707267 1.415680 18 H 5.923024 5.597547 3.783588 1.794467 3.200072 19 H 4.755456 2.434649 1.794467 3.783589 3.200073 16 17 18 19 16 O 0.000000 17 O 2.612728 0.000000 18 H 3.826703 3.749280 0.000000 19 H 3.826704 3.749282 5.068393 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9007926 0.6858239 0.6445520 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5370698242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.143022758851E-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 0.000190110 -0.000238124 -0.000631134 2 6 0.000190110 0.000238124 -0.000631135 3 6 0.000258548 0.000010420 0.000122220 4 6 0.000067231 0.000043114 0.000374422 5 6 0.000067232 -0.000043113 0.000374422 6 6 0.000258548 -0.000010420 0.000122220 7 6 0.003508803 -0.001828168 -0.005014963 8 6 0.003508808 0.001828169 -0.005014970 9 1 0.000017160 0.000000720 0.000040930 10 1 -0.000009962 -0.000004269 0.000067576 11 1 -0.000009962 0.000004269 0.000067576 12 1 0.000017160 -0.000000720 0.000040930 13 1 0.000085835 -0.000076577 -0.000005321 14 1 0.000085835 0.000076578 -0.000005321 15 16 -0.008190196 -0.000000002 0.009385736 16 8 -0.000250601 0.000000002 0.002762757 17 8 -0.000930103 -0.000000001 -0.000349075 18 1 0.000567722 0.000159815 -0.000853436 19 1 0.000567721 -0.000159815 -0.000853435 ------------------------------------------------------------------- Cartesian Forces: Max 0.009385736 RMS 0.002090467 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 = 0.006531679 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70981 # 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 0.695082 -0.741935 -0.678482 2 6 0 0.695082 0.741934 -0.678483 3 6 0 1.852478 1.415983 -0.072907 4 6 0 2.896083 0.728163 0.431903 5 6 0 2.896083 -0.728162 0.431903 6 6 0 1.852479 -1.415983 -0.072906 7 6 0 -0.354564 -1.468655 -1.119055 8 6 0 -0.354565 1.468653 -1.119056 9 1 0 1.833250 2.506229 -0.067877 10 1 0 3.763121 1.229865 0.860372 11 1 0 3.763122 -1.229864 0.860373 12 1 0 1.833252 -2.506229 -0.067876 13 1 0 -1.153206 -1.095804 -1.749154 14 1 0 -1.153206 1.095801 -1.749155 15 16 0 -1.835911 0.000000 0.426899 16 8 0 -1.375359 0.000001 1.760699 17 8 0 -3.098327 0.000000 -0.211138 18 1 0 -0.416587 2.541190 -0.982633 19 1 0 -0.416586 -2.541191 -0.982631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483869 0.000000 3 C 2.522478 1.469908 0.000000 4 C 2.870287 2.465269 1.347976 0.000000 5 C 2.465269 2.870287 2.437479 1.456325 0.000000 6 C 1.469908 2.522478 2.831966 2.437479 1.347976 7 C 1.350549 2.486476 3.779761 4.218789 3.677024 8 C 2.486476 1.350549 2.442998 3.677024 4.218789 9 H 3.495545 2.186550 1.090427 2.130941 3.441029 10 H 3.958400 3.466845 2.134527 1.089516 2.183852 11 H 3.466845 3.958400 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 4.947787 4.613991 14 H 2.817762 2.165116 3.456365 4.613991 4.947787 15 S 2.859766 2.859766 3.982340 4.787694 4.787694 16 O 3.284326 3.284326 3.973166 4.532232 4.532233 17 O 3.893434 3.893434 5.151174 6.072617 6.072617 18 H 3.479543 2.136735 2.691161 4.032587 4.864500 19 H 2.136735 3.479543 4.651395 4.864500 4.032587 6 7 8 9 10 6 C 0.000000 7 C 2.442998 0.000000 8 C 3.779761 2.937308 0.000000 9 H 3.922262 4.657382 2.639711 0.000000 10 H 3.394418 5.306173 4.574985 2.493021 0.000000 11 H 2.134527 4.574985 5.306173 4.306325 2.459729 12 H 1.090427 2.639711 4.657382 5.012457 4.306325 13 H 3.456365 1.083453 2.758856 4.971946 6.032299 14 H 4.260635 2.758856 1.083453 3.706065 5.567573 15 S 3.982340 2.596403 2.596402 4.470876 5.748880 16 O 3.973167 3.389978 3.389977 4.463187 5.359769 17 O 5.151174 3.241835 3.241834 5.533729 7.052671 18 H 4.651395 4.012643 1.082955 2.428944 4.752494 19 H 2.691161 1.082955 4.012643 5.601338 5.923468 11 12 13 14 15 11 H 0.000000 12 H 2.493021 0.000000 13 H 5.567573 3.706065 0.000000 14 H 6.032299 4.971946 2.191605 0.000000 15 S 5.748881 4.470877 2.530232 2.530232 0.000000 16 O 5.359770 4.463188 3.683640 3.683640 1.411074 17 O 7.052672 5.533730 2.711047 2.711046 1.414491 18 H 5.923468 5.601338 3.789179 1.794244 3.234023 19 H 4.752494 2.428944 1.794244 3.789179 3.234024 16 17 18 19 16 O 0.000000 17 O 2.618542 0.000000 18 H 3.860408 3.774199 0.000000 19 H 3.860409 3.774200 5.082381 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868268 0.6832874 0.6432035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2233708459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.233481067590E-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 0.000283567 -0.000189221 -0.000689088 2 6 0.000283568 0.000189221 -0.000689090 3 6 0.000256531 -0.000007961 0.000090133 4 6 0.000065076 0.000029926 0.000402066 5 6 0.000065077 -0.000029926 0.000402065 6 6 0.000256532 0.000007961 0.000090133 7 6 0.003279799 -0.001468652 -0.004801200 8 6 0.003279803 0.001468652 -0.004801206 9 1 0.000015335 -0.000001042 0.000036843 10 1 -0.000012683 -0.000003033 0.000072437 11 1 -0.000012682 0.000003033 0.000072437 12 1 0.000015335 0.000001042 0.000036843 13 1 0.000102900 -0.000057345 -0.000052312 14 1 0.000102900 0.000057345 -0.000052312 15 16 -0.007687772 -0.000000001 0.008933017 16 8 -0.000457269 0.000000001 0.002746636 17 8 -0.000882512 -0.000000001 -0.000186157 18 1 0.000523249 0.000118337 -0.000805623 19 1 0.000523248 -0.000118337 -0.000805623 ------------------------------------------------------------------- Cartesian Forces: Max 0.008933017 RMS 0.001977873 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 = 0.006030312 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.95408 # 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 0.696070 -0.742470 -0.680721 2 6 0 0.696070 0.742469 -0.680722 3 6 0 1.853346 1.415933 -0.072632 4 6 0 2.896231 0.728305 0.433170 5 6 0 2.896232 -0.728304 0.433170 6 6 0 1.853347 -1.415933 -0.072631 7 6 0 -0.344662 -1.472595 -1.133560 8 6 0 -0.344662 1.472593 -1.133561 9 1 0 1.833794 2.506189 -0.066607 10 1 0 3.762622 1.229798 0.863133 11 1 0 3.762623 -1.229796 0.863133 12 1 0 1.833795 -2.506189 -0.066606 13 1 0 -1.150365 -1.096534 -1.752126 14 1 0 -1.150365 1.096532 -1.752127 15 16 0 -1.844495 0.000000 0.436976 16 8 0 -1.376662 0.000001 1.767047 17 8 0 -3.100365 0.000000 -0.211399 18 1 0 -0.398558 2.547095 -1.010830 19 1 0 -0.398557 -2.547096 -1.010828 --------------------------------------------------------------------- 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 2.871348 2.466103 1.347694 0.000000 5 C 2.466103 2.871348 2.437458 1.456609 0.000000 6 C 1.470583 2.523443 2.831866 2.437458 1.347694 7 C 1.349544 2.488914 3.781587 4.219240 3.675867 8 C 2.488914 1.349544 2.441315 3.675867 4.219240 9 H 3.496475 2.186838 1.090448 2.130592 3.441003 10 H 3.959427 3.467667 2.134394 1.089493 2.183956 11 H 3.467667 3.959427 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 2.873148 2.873148 3.992317 4.796346 4.796346 16 O 3.292271 3.292271 3.977717 4.535116 4.535116 17 O 3.896722 3.896722 5.153967 6.074954 6.074954 18 H 3.482588 2.136319 2.689017 4.030976 4.865081 19 H 2.136319 3.482588 4.653696 4.865081 4.030976 6 7 8 9 10 6 C 0.000000 7 C 2.441315 0.000000 8 C 3.781587 2.945188 0.000000 9 H 3.922176 4.659912 2.636737 0.000000 10 H 3.394242 5.306551 4.573349 2.492784 0.000000 11 H 2.134394 4.573349 5.306551 4.306087 2.459594 12 H 1.090448 2.636737 4.659912 5.012378 4.306087 13 H 3.456154 1.083146 2.762643 4.972504 6.032316 14 H 4.260924 2.762643 1.083146 3.705849 5.567296 15 S 3.992318 2.623856 2.623856 4.479329 5.756194 16 O 3.977718 3.412782 3.412782 4.466575 5.361129 17 O 5.153967 3.257732 3.257731 5.536052 7.054616 18 H 4.653696 4.021924 1.082831 2.424175 4.749992 19 H 2.689017 1.082831 4.021924 5.604520 5.923856 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 2.193066 0.000000 15 S 5.756195 4.479330 2.544872 2.544872 0.000000 16 O 5.361129 4.466576 3.692990 3.692990 1.409949 17 O 7.054616 5.536053 2.716381 2.716380 1.413364 18 H 5.923856 5.604520 3.793516 1.794121 3.267196 19 H 4.749992 2.424175 1.794121 3.793516 3.267197 16 17 18 19 16 O 0.000000 17 O 2.624004 0.000000 18 H 3.893709 3.798228 0.000000 19 H 3.893710 3.798230 5.094191 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731181 0.6806626 0.6418837 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9108776999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.318272221011E-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 0.000375070 -0.000148179 -0.000750909 2 6 0.000375070 0.000148179 -0.000750911 3 6 0.000254807 -0.000017005 0.000057862 4 6 0.000056675 0.000020280 0.000426297 5 6 0.000056675 -0.000020279 0.000426296 6 6 0.000254807 0.000017005 0.000057861 7 6 0.003019695 -0.001118782 -0.004527538 8 6 0.003019698 0.001118781 -0.004527543 9 1 0.000013886 -0.000002001 0.000032192 10 1 -0.000015517 -0.000002157 0.000076800 11 1 -0.000015517 0.000002157 0.000076800 12 1 0.000013886 0.000002001 0.000032192 13 1 0.000115671 -0.000035396 -0.000091164 14 1 0.000115672 0.000035396 -0.000091165 15 16 -0.007086017 0.000000001 0.008363965 16 8 -0.000662454 0.000000001 0.002696410 17 8 -0.000830353 -0.000000001 -0.000020347 18 1 0.000469123 0.000079895 -0.000743549 19 1 0.000469123 -0.000079896 -0.000743549 ------------------------------------------------------------------- Cartesian Forces: Max 0.008363965 RMS 0.001844312 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 = 0.005660204 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.19834 # 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 -0.683336 2 6 0 0.697465 0.742894 -0.683336 3 6 0 1.854266 1.415866 -0.072452 4 6 0 2.896362 0.728418 0.434618 5 6 0 2.896362 -0.728417 0.434618 6 6 0 1.854266 -1.415866 -0.072451 7 6 0 -0.334917 -1.475736 -1.148255 8 6 0 -0.334918 1.475734 -1.148256 9 1 0 1.834338 2.506123 -0.065427 10 1 0 3.761968 1.229750 0.866285 11 1 0 3.761968 -1.229748 0.866286 12 1 0 1.834339 -2.506123 -0.065426 13 1 0 -1.146607 -1.096609 -1.756557 14 1 0 -1.146607 1.096607 -1.756558 15 16 0 -1.852971 0.000000 0.447099 16 8 0 -1.378576 0.000001 1.773742 17 8 0 -3.102433 0.000000 -0.211270 18 1 0 -0.381309 2.551880 -1.038732 19 1 0 -0.381308 -2.551882 -1.038730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485788 0.000000 3 C 2.524205 1.471142 0.000000 4 C 2.872233 2.466815 1.347467 0.000000 5 C 2.466815 2.872233 2.437424 1.456835 0.000000 6 C 1.471142 2.524205 2.831732 2.437424 1.347467 7 C 1.348711 2.490839 3.783019 4.219590 3.674934 8 C 2.490839 1.348711 2.439972 3.674934 4.219590 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 2.162758 2.817122 4.260748 4.947480 4.613286 14 H 2.817122 2.162758 3.455919 4.613286 4.947480 15 S 2.886953 2.886953 4.002276 4.804884 4.804884 16 O 3.301374 3.301374 3.983010 4.538605 4.538605 17 O 3.900508 3.900508 5.156821 6.077277 6.077277 18 H 3.485054 2.135999 2.687381 4.029751 4.865618 19 H 2.135999 3.485054 4.655589 4.865618 4.029751 6 7 8 9 10 6 C 0.000000 7 C 2.439972 0.000000 8 C 3.783019 2.951470 0.000000 9 H 3.922046 4.661908 2.634367 0.000000 10 H 3.394088 5.306834 4.572019 2.492584 0.000000 11 H 2.134290 4.572019 5.306834 4.305878 2.459498 12 H 1.090462 2.634367 4.661908 5.012247 4.305878 13 H 3.455919 1.082870 2.765107 4.972487 6.032027 14 H 4.260748 2.765107 1.082870 3.705765 5.566968 15 S 4.002276 2.650931 2.650930 4.487714 5.763292 16 O 3.983011 3.435853 3.435852 4.470571 5.362924 17 O 5.156822 3.273359 3.273358 5.538378 7.056444 18 H 4.655589 4.029372 1.082700 2.420435 4.748037 19 H 2.687381 1.082700 4.029372 5.607122 5.924234 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.566969 3.705765 0.000000 14 H 6.032027 4.972487 2.193216 0.000000 15 S 5.763293 4.487715 2.560781 2.560781 0.000000 16 O 5.362924 4.470572 3.703967 3.703967 1.408912 17 O 7.056445 5.538379 2.723181 2.723181 1.412305 18 H 5.924234 5.607122 3.796371 1.794095 3.299330 19 H 4.748037 2.420435 1.794095 3.796371 3.299331 16 17 18 19 16 O 0.000000 17 O 2.629060 0.000000 18 H 3.926403 3.821165 0.000000 19 H 3.926404 3.821166 5.103762 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596557 0.6779505 0.6405917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5995510273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.396796393130E-02 A.U. after 12 cycles NFock= 11 Conv=0.75D-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 0.000460127 -0.000114927 -0.000812736 2 6 0.000460127 0.000114927 -0.000812737 3 6 0.000254309 -0.000018511 0.000024393 4 6 0.000042551 0.000013774 0.000447638 5 6 0.000042552 -0.000013773 0.000447637 6 6 0.000254309 0.000018511 0.000024393 7 6 0.002746944 -0.000798928 -0.004216289 8 6 0.002746946 0.000798927 -0.004216293 9 1 0.000012955 -0.000002306 0.000026991 10 1 -0.000018546 -0.000001618 0.000080835 11 1 -0.000018546 0.000001618 0.000080834 12 1 0.000012955 0.000002306 0.000026990 13 1 0.000124045 -0.000013173 -0.000121420 14 1 0.000124045 0.000013174 -0.000121420 15 16 -0.006430852 -0.000000001 0.007726244 16 8 -0.000857316 0.000000001 0.002622357 17 8 -0.000778154 0.000000000 0.000139660 18 1 0.000410775 0.000046956 -0.000673540 19 1 0.000410774 -0.000046956 -0.000673539 ------------------------------------------------------------------- Cartesian Forces: Max 0.007726244 RMS 0.001700578 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 = 0.005331743 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.44259 # 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 0.699301 -0.743227 -0.686394 2 6 0 0.699301 0.743227 -0.686395 3 6 0 1.855257 1.415800 -0.072389 4 6 0 2.896450 0.728510 0.436272 5 6 0 2.896450 -0.728509 0.436272 6 6 0 1.855258 -1.415800 -0.072388 7 6 0 -0.325344 -1.478082 -1.163096 8 6 0 -0.325344 1.478080 -1.163097 9 1 0 1.834907 2.506051 -0.064377 10 1 0 3.761124 1.229713 0.869893 11 1 0 3.761125 -1.229712 0.869894 12 1 0 1.834908 -2.506051 -0.064375 13 1 0 -1.141991 -1.095928 -1.762372 14 1 0 -1.141992 1.095926 -1.762374 15 16 0 -1.861290 0.000000 0.457229 16 8 0 -1.381174 0.000001 1.780806 17 8 0 -3.104545 0.000000 -0.210707 18 1 0 -0.365019 2.555559 -1.066110 19 1 0 -0.365018 -2.555560 -1.066108 --------------------------------------------------------------------- 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 2.492258 3.784074 4.219832 3.674207 8 C 2.492258 1.348018 2.438964 3.674207 4.219832 9 H 3.497759 2.187249 1.090470 2.130064 3.440915 10 H 3.960970 3.468928 2.134210 1.089447 2.184107 11 H 3.468928 3.960970 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 2.901188 2.901187 4.012195 4.813238 4.813238 16 O 3.311773 3.311773 3.989149 4.542749 4.542749 17 O 3.904857 3.904857 5.159773 6.079576 6.079576 18 H 3.486969 2.135769 2.686291 4.028950 4.866152 19 H 2.135769 3.486969 4.657124 4.866152 4.028950 6 7 8 9 10 6 C 0.000000 7 C 2.438964 0.000000 8 C 3.784074 2.956162 0.000000 9 H 3.921912 4.663387 2.632603 0.000000 10 H 3.393959 5.307016 4.570991 2.492431 0.000000 11 H 2.134210 4.570991 5.307016 4.305705 2.459425 12 H 1.090470 2.632603 4.663387 5.012101 4.305705 13 H 3.455701 1.082630 2.766146 4.971858 6.031416 14 H 4.260085 2.766146 1.082630 3.705883 5.566621 15 S 4.012196 2.677557 2.677556 4.496025 5.770098 16 O 3.989150 3.459200 3.459199 4.475283 5.365183 17 O 5.159774 3.288727 3.288727 5.540748 7.058137 18 H 4.657124 4.035001 1.082562 2.417767 4.746687 19 H 2.686291 1.082562 4.035001 5.609193 5.924647 11 12 13 14 15 11 H 0.000000 12 H 2.492431 0.000000 13 H 5.566621 3.705883 0.000000 14 H 6.031416 4.971858 2.191854 0.000000 15 S 5.770098 4.496026 2.577805 2.577805 0.000000 16 O 5.365183 4.475285 3.716501 3.716501 1.407965 17 O 7.058137 5.540749 2.731362 2.731362 1.411318 18 H 5.924648 5.609193 3.797607 1.794156 3.330206 19 H 4.746687 2.417767 1.794156 3.797608 3.330206 16 17 18 19 16 O 0.000000 17 O 2.633652 0.000000 18 H 3.958330 3.842863 0.000000 19 H 3.958331 3.842864 5.111119 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464266 0.6751546 0.6393262 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2892729851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.468884426010E-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=2.00D-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 0.000534623 -0.000088675 -0.000870021 2 6 0.000534623 0.000088675 -0.000870021 3 6 0.000255324 -0.000014957 -0.000011267 4 6 0.000023644 0.000009709 0.000466367 5 6 0.000023644 -0.000009709 0.000466367 6 6 0.000255325 0.000014957 -0.000011267 7 6 0.002475308 -0.000522850 -0.003885125 8 6 0.002475310 0.000522849 -0.003885128 9 1 0.000012646 -0.000002144 0.000021151 10 1 -0.000021795 -0.000001358 0.000084571 11 1 -0.000021795 0.000001358 0.000084571 12 1 0.000012646 0.000002144 0.000021151 13 1 0.000128254 0.000007135 -0.000143125 14 1 0.000128255 -0.000007135 -0.000143125 15 16 -0.005757907 0.000000001 0.007057251 16 8 -0.001034796 0.000000001 0.002532060 17 8 -0.000728673 -0.000000001 0.000287097 18 1 0.000352682 0.000020750 -0.000600753 19 1 0.000352682 -0.000020751 -0.000600753 ------------------------------------------------------------------- Cartesian Forces: Max 0.007057251 RMS 0.001554697 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 = 0.004994970 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.68683 # 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 0.701598 -0.743485 -0.689953 2 6 0 0.701598 0.743484 -0.689954 3 6 0 1.856340 1.415752 -0.072474 4 6 0 2.896471 0.728587 0.438159 5 6 0 2.896471 -0.728586 0.438159 6 6 0 1.856341 -1.415752 -0.072473 7 6 0 -0.315954 -1.479666 -1.178026 8 6 0 -0.315955 1.479665 -1.178027 9 1 0 1.835536 2.505987 -0.063516 10 1 0 3.760051 1.229681 0.874025 11 1 0 3.760052 -1.229679 0.874025 12 1 0 1.835537 -2.505987 -0.063515 13 1 0 -1.136596 -1.094456 -1.769468 14 1 0 -1.136596 1.094454 -1.769469 15 16 0 -1.869402 0.000000 0.467324 16 8 0 -1.384524 0.000001 1.788254 17 8 0 -3.106713 0.000000 -0.209671 18 1 0 -0.349815 2.558188 -1.092756 19 1 0 -0.349813 -2.558189 -1.092754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486968 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 2.493195 3.784779 4.219965 3.673670 8 C 2.493195 1.347439 2.438278 3.673670 4.219965 9 H 3.498186 2.187386 1.090471 2.129886 3.440890 10 H 3.961508 3.469373 2.134150 1.089425 2.184161 11 H 3.469373 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 2.814664 2.160438 3.455531 4.612278 4.945981 15 S 2.915836 2.915836 4.022050 4.821330 4.821331 16 O 3.323580 3.323580 3.996230 4.547582 4.547583 17 O 3.909818 3.909818 5.162856 6.081837 6.081837 18 H 3.488375 2.135619 2.685750 4.028586 4.866718 19 H 2.135619 3.488375 4.658357 4.866718 4.028586 6 7 8 9 10 6 C 0.000000 7 C 2.438278 0.000000 8 C 3.784779 2.959331 0.000000 9 H 3.921804 4.664384 2.631423 0.000000 10 H 3.393860 5.307099 4.570256 2.492328 0.000000 11 H 2.134150 4.570256 5.307099 4.305572 2.459360 12 H 1.090471 2.631423 4.664384 5.011974 4.305572 13 H 3.455531 1.082424 2.765746 4.970617 6.030491 14 H 4.258944 2.765746 1.082424 3.706248 5.566283 15 S 4.022050 2.703662 2.703661 4.504256 5.776527 16 O 3.996231 3.482825 3.482825 4.480826 5.367921 17 O 5.162856 3.303855 3.303855 5.543209 7.059672 18 H 4.658357 4.038896 1.082418 2.416157 4.745962 19 H 2.685750 1.082418 4.038896 5.610790 5.925130 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 2.188911 0.000000 15 S 5.776527 4.504257 2.595780 2.595780 0.000000 16 O 5.367922 4.480828 3.730508 3.730508 1.407112 17 O 7.059672 5.543210 2.740832 2.740832 1.410412 18 H 5.925130 5.610790 3.797206 1.794291 3.359660 19 H 4.745962 2.416157 1.794291 3.797206 3.359661 16 17 18 19 16 O 0.000000 17 O 2.637734 0.000000 18 H 3.989381 3.863244 0.000000 19 H 3.989382 3.863245 5.116377 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334147 0.6722819 0.6380849 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9798614728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.534671665827E-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= 55 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 0.000595121 -0.000068300 -0.000918435 2 6 0.000595121 0.000068300 -0.000918437 3 6 0.000257706 -0.000008918 -0.000049497 4 6 0.000001148 0.000007435 0.000482391 5 6 0.000001148 -0.000007435 0.000482390 6 6 0.000257706 0.000008918 -0.000049497 7 6 0.002214980 -0.000298355 -0.003548204 8 6 0.002214982 0.000298353 -0.003548206 9 1 0.000013017 -0.000001713 0.000014604 10 1 -0.000025229 -0.000001300 0.000087903 11 1 -0.000025229 0.000001300 0.000087903 12 1 0.000013017 0.000001713 0.000014604 13 1 0.000128825 0.000023824 -0.000156761 14 1 0.000128825 -0.000023824 -0.000156761 15 16 -0.005094819 -0.000000001 0.006386404 16 8 -0.001189625 0.000000002 0.002430966 17 8 -0.000683188 0.000000000 0.000417018 18 1 0.000298247 0.000001482 -0.000529193 19 1 0.000298246 -0.000001482 -0.000529192 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386404 RMS 0.001412511 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 = 0.004631975 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.93107 # 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 0.704363 -0.743680 -0.694052 2 6 0 0.704363 0.743680 -0.694052 3 6 0 1.857533 1.415731 -0.072746 4 6 0 2.896397 0.728653 0.440301 5 6 0 2.896397 -0.728652 0.440301 6 6 0 1.857534 -1.415730 -0.072745 7 6 0 -0.306761 -1.480556 -1.192975 8 6 0 -0.306762 1.480555 -1.192976 9 1 0 1.836267 2.505944 -0.062928 10 1 0 3.758707 1.229648 0.878739 11 1 0 3.758708 -1.229646 0.878740 12 1 0 1.836268 -2.505944 -0.062927 13 1 0 -1.130516 -1.092233 -1.777701 14 1 0 -1.130516 1.092230 -1.777702 15 16 0 -1.877251 0.000000 0.477334 16 8 0 -1.388678 0.000001 1.796095 17 8 0 -3.108951 0.000000 -0.208134 18 1 0 -0.335750 2.559870 -1.118491 19 1 0 -0.335749 -2.559872 -1.118489 --------------------------------------------------------------------- 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 2.493696 3.785177 4.220002 3.673306 8 C 2.493696 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 2.159298 2.812765 4.257369 4.944814 4.611698 14 H 2.812765 2.159298 3.455426 4.611698 4.944814 15 S 2.930859 2.930859 4.031810 4.829081 4.829081 16 O 3.336871 3.336871 4.004340 4.553128 4.553128 17 O 3.915423 3.915423 5.166100 6.084045 6.084045 18 H 3.489331 2.135540 2.685727 4.028642 4.867338 19 H 2.135540 3.489331 4.659343 4.867338 4.028642 6 7 8 9 10 6 C 0.000000 7 C 2.437887 0.000000 8 C 3.785177 2.961111 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 4.569792 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 4.257369 2.764003 1.082253 3.706864 5.565974 15 S 4.031811 2.729179 2.729179 4.512412 5.782490 16 O 4.004341 3.506727 3.506726 4.487314 5.371140 17 O 5.166100 3.318769 3.318768 5.545812 7.061024 18 H 4.659343 4.041217 1.082271 2.415528 4.745840 19 H 2.685727 1.082271 4.041217 5.611983 5.925702 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 2.184463 0.000000 15 S 5.782490 4.512413 2.614531 2.614530 0.000000 16 O 5.371140 4.487315 3.745883 3.745883 1.406355 17 O 7.061024 5.545812 2.751493 2.751493 1.409593 18 H 5.925702 5.611983 3.795269 1.794486 3.387598 19 H 4.745840 2.415528 1.794486 3.795269 3.387599 16 17 18 19 16 O 0.000000 17 O 2.641264 0.000000 18 H 4.019502 3.882310 0.000000 19 H 4.019503 3.882311 5.119742 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8206005 0.6693423 0.6368648 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6710817132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.594493263867E-02 A.U. after 12 cycles NFock= 11 Conv=0.51D-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= 55 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 0.000639404 -0.000052678 -0.000954595 2 6 0.000639404 0.000052678 -0.000954595 3 6 0.000261012 -0.000002605 -0.000089739 4 6 -0.000023556 0.000006370 0.000495224 5 6 -0.000023556 -0.000006370 0.000495224 6 6 0.000261012 0.000002604 -0.000089739 7 6 0.001973110 -0.000127691 -0.003216721 8 6 0.001973112 0.000127690 -0.003216723 9 1 0.000014048 -0.000001181 0.000007400 10 1 -0.000028755 -0.000001369 0.000090629 11 1 -0.000028755 0.000001369 0.000090629 12 1 0.000014048 0.000001181 0.000007400 13 1 0.000126358 0.000035869 -0.000163257 14 1 0.000126359 -0.000035869 -0.000163258 15 16 -0.004462529 0.000000002 0.005736474 16 8 -0.001318290 0.000000000 0.002322957 17 8 -0.000641888 -0.000000001 0.000526113 18 1 0.000249731 -0.000011402 -0.000461712 19 1 0.000249731 0.000011402 -0.000461713 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736474 RMS 0.001278055 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 = 0.004245260 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.17531 # 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 0.707582 -0.743827 -0.698708 2 6 0 0.707582 0.743826 -0.698709 3 6 0 1.858853 1.415740 -0.073249 4 6 0 2.896201 0.728711 0.442718 5 6 0 2.896201 -0.728710 0.442718 6 6 0 1.858854 -1.415740 -0.073248 7 6 0 -0.297770 -1.480852 -1.207867 8 6 0 -0.297770 1.480850 -1.207868 9 1 0 1.837149 2.505928 -0.062708 10 1 0 3.757051 1.229611 0.884083 11 1 0 3.757051 -1.229610 0.884084 12 1 0 1.837150 -2.505928 -0.062707 13 1 0 -1.123861 -1.089366 -1.786902 14 1 0 -1.123861 1.089364 -1.786904 15 16 0 -1.884790 0.000000 0.487213 16 8 0 -1.393673 0.000001 1.804327 17 8 0 -3.111267 0.000000 -0.206083 18 1 0 -0.322806 2.560747 -1.143180 19 1 0 -0.322805 -2.560748 -1.143178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487653 0.000000 3 C 2.525936 1.472444 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 1.472444 2.525936 2.831480 2.437413 1.346968 7 C 1.346544 2.493826 3.785317 4.219958 3.673092 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 3.962189 3.393747 2.184236 1.089388 12 H 2.187561 3.498761 3.921743 3.440920 2.129683 13 H 2.158182 2.810506 4.255438 4.943431 4.611094 14 H 2.810506 2.158182 3.455390 4.611094 4.943431 15 S 2.946199 2.946198 4.041448 4.836412 4.836412 16 O 3.351677 3.351676 4.013543 4.559387 4.559388 17 O 3.921679 3.921679 5.169531 6.086184 6.086184 18 H 3.489908 2.135522 2.686155 4.029074 4.868019 19 H 2.135522 3.489908 4.660133 4.868019 4.029074 6 7 8 9 10 6 C 0.000000 7 C 2.437750 0.000000 8 C 3.785317 2.961702 0.000000 9 H 3.921743 4.665156 2.630600 0.000000 10 H 3.393747 5.307018 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 3.455390 1.082114 2.761109 4.966545 6.027862 14 H 4.255438 2.761109 1.082114 3.707706 5.565711 15 S 4.041449 2.754061 2.754061 4.520500 5.787903 16 O 4.013544 3.530898 3.530897 4.494853 5.374825 17 O 5.169532 3.333505 3.333504 5.548608 7.062166 18 H 4.660133 4.042194 1.082122 2.415746 4.746256 19 H 2.686155 1.082122 4.042194 5.612845 5.926368 11 12 13 14 15 11 H 0.000000 12 H 2.492272 0.000000 13 H 5.565711 3.707706 0.000000 14 H 6.027862 4.966545 2.178730 0.000000 15 S 5.787903 4.520501 2.633882 2.633882 0.000000 16 O 5.374825 4.494854 3.762505 3.762505 1.405697 17 O 7.062166 5.548609 2.763239 2.763238 1.408866 18 H 5.926368 5.612845 3.792017 1.794725 3.414001 19 H 4.746256 2.415746 1.794725 3.792017 3.414001 16 17 18 19 16 O 0.000000 17 O 2.644216 0.000000 18 H 4.048700 3.900139 0.000000 19 H 4.048701 3.900140 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): 1.8079615 0.6663487 0.6356620 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3626566130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.648799463511E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-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 0.000666773 -0.000040798 -0.000976500 2 6 0.000666774 0.000040798 -0.000976502 3 6 0.000264602 0.000002435 -0.000130500 4 6 -0.000048997 0.000006095 0.000504051 5 6 -0.000048996 -0.000006094 0.000504049 6 6 0.000264602 -0.000002435 -0.000130499 7 6 0.001753991 -0.000008112 -0.002899241 8 6 0.001753993 0.000008111 -0.002899242 9 1 0.000015623 -0.000000676 -0.000000224 10 1 -0.000032236 -0.000001505 0.000092518 11 1 -0.000032236 0.000001506 0.000092517 12 1 0.000015623 0.000000676 -0.000000224 13 1 0.000121592 0.000042989 -0.000163862 14 1 0.000121591 -0.000042989 -0.000163861 15 16 -0.003876098 -0.000000003 0.005124363 16 8 -0.001419002 0.000000003 0.002210752 17 8 -0.000604195 0.000000002 0.000612593 18 1 0.000208298 -0.000018918 -0.000400095 19 1 0.000208298 0.000018918 -0.000400094 ------------------------------------------------------------------- Cartesian Forces: Max 0.005124363 RMS 0.001153864 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 = 0.003854623 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.41955 # 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 0.711226 -0.743936 -0.703920 2 6 0 0.711226 0.743935 -0.703920 3 6 0 1.860312 1.415779 -0.074025 4 6 0 2.895861 0.728763 0.445420 5 6 0 2.895861 -0.728762 0.445420 6 6 0 1.860313 -1.415779 -0.074024 7 6 0 -0.288978 -1.480675 -1.222626 8 6 0 -0.288978 1.480673 -1.222627 9 1 0 1.838231 2.505940 -0.062953 10 1 0 3.755049 1.229571 0.890079 11 1 0 3.755050 -1.229569 0.890080 12 1 0 1.838232 -2.505940 -0.062952 13 1 0 -1.116748 -1.086023 -1.796886 14 1 0 -1.116748 1.086020 -1.796887 15 16 0 -1.891980 0.000000 0.496919 16 8 0 -1.399524 0.000001 1.812938 17 8 0 -3.113665 0.000000 -0.203519 18 1 0 -0.310900 2.560979 -1.166731 19 1 0 -0.310899 -2.560981 -1.166729 --------------------------------------------------------------------- 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 2.807990 4.253251 4.941904 4.610488 14 H 2.807990 2.157101 3.455413 4.610488 4.941904 15 S 2.961779 2.961779 4.050939 4.843260 4.843260 16 O 3.367979 3.367978 4.023877 4.566348 4.566348 17 O 3.928566 3.928565 5.173166 6.088236 6.088236 18 H 3.490186 2.135553 2.686941 4.029809 4.868752 19 H 2.135553 3.490186 4.660770 4.868752 4.029809 6 7 8 9 10 6 C 0.000000 7 C 2.437816 0.000000 8 C 3.785257 2.961348 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 4.665079 5.011881 4.305403 13 H 3.455413 1.082002 2.757336 4.963932 6.026289 14 H 4.253251 2.757336 1.082002 3.708720 5.565501 15 S 4.050939 2.778282 2.778281 4.528539 5.792699 16 O 4.023878 3.555329 3.555328 4.503527 5.378953 17 O 5.173167 3.348109 3.348108 5.551645 7.063075 18 H 4.660770 4.042100 1.081974 2.416633 4.747111 19 H 2.686941 1.081974 4.042100 5.613445 5.927114 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 4.963932 2.172043 0.000000 15 S 5.792699 4.528540 2.653671 2.653671 0.000000 16 O 5.378954 4.503529 3.780243 3.780243 1.405140 17 O 7.063076 5.551646 2.775957 2.775957 1.408236 18 H 5.927114 5.613446 3.787758 1.794991 3.438918 19 H 4.747111 2.416633 1.794991 3.787758 3.438919 16 17 18 19 16 O 0.000000 17 O 2.646579 0.000000 18 H 4.077026 3.916872 0.000000 19 H 4.077027 3.916873 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): 1.7954738 0.6633149 0.6344718 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0543031525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.698091541199E-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 0.000678102 -0.000031790 -0.000983628 2 6 0.000678101 0.000031790 -0.000983626 3 6 0.000267749 0.000005420 -0.000169577 4 6 -0.000073695 0.000006321 0.000507907 5 6 -0.000073696 -0.000006321 0.000507908 6 6 0.000267750 -0.000005421 -0.000169578 7 6 0.001559437 0.000067063 -0.002601926 8 6 0.001559438 -0.000067063 -0.002601928 9 1 0.000017547 -0.000000281 -0.000007869 10 1 -0.000035508 -0.000001667 0.000093350 11 1 -0.000035508 0.000001667 0.000093351 12 1 0.000017546 0.000000281 -0.000007869 13 1 0.000115228 0.000045593 -0.000160008 14 1 0.000115229 -0.000045593 -0.000160009 15 16 -0.003345332 0.000000000 0.004561608 16 8 -0.001491533 0.000000002 0.002096325 17 8 -0.000569118 0.000000000 0.000676001 18 1 0.000174131 -0.000022281 -0.000345215 19 1 0.000174132 0.000022280 -0.000345216 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561608 RMS 0.001041250 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 = 0.003483584 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66380 # 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 0.715250 -0.744015 -0.709661 2 6 0 0.715250 0.744015 -0.709661 3 6 0 1.861919 1.415840 -0.075106 4 6 0 2.895358 0.728810 0.448405 5 6 0 2.895359 -0.728809 0.448405 6 6 0 1.861920 -1.415840 -0.075105 7 6 0 -0.280374 -1.480156 -1.237187 8 6 0 -0.280375 1.480155 -1.237188 9 1 0 1.839557 2.505978 -0.063745 10 1 0 3.752681 1.229527 0.896724 11 1 0 3.752682 -1.229526 0.896725 12 1 0 1.839558 -2.505977 -0.063744 13 1 0 -1.109290 -1.082396 -1.807467 14 1 0 -1.109290 1.082393 -1.807468 15 16 0 -1.898794 0.000000 0.506421 16 8 0 -1.406223 0.000001 1.821909 17 8 0 -3.116144 0.000000 -0.200463 18 1 0 -0.299900 2.560738 -1.189096 19 1 0 -0.299899 -2.560740 -1.189094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488030 0.000000 3 C 2.526358 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 2.526358 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 2.805334 4.250923 4.940307 4.609902 14 H 2.805334 2.156067 3.455481 4.609902 4.940307 15 S 2.977522 2.977522 4.060263 4.849580 4.849580 16 O 3.385713 3.385713 4.035346 4.573979 4.573979 17 O 3.936041 3.936041 5.177010 6.090185 6.090185 18 H 3.490242 2.135620 2.687978 4.030763 4.869519 19 H 2.135620 3.490241 4.661289 4.869519 4.030763 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 3.393730 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 2.752995 4.961117 6.024650 14 H 4.250923 2.752995 1.081912 3.709833 5.565346 15 S 4.060264 2.801841 2.801840 4.536549 5.796830 16 O 4.035347 3.580009 3.580009 4.513391 5.383493 17 O 5.177010 3.362625 3.362624 5.554960 7.063732 18 H 4.661289 4.041228 1.081830 2.417992 4.748282 19 H 2.687978 1.081830 4.041228 5.613850 5.927914 11 12 13 14 15 11 H 0.000000 12 H 2.492363 0.000000 13 H 5.565346 3.709833 0.000000 14 H 6.024650 4.961117 2.164789 0.000000 15 S 5.796831 4.536550 2.673756 2.673756 0.000000 16 O 5.383493 4.513392 3.798963 3.798963 1.404683 17 O 7.063733 5.554961 2.789535 2.789534 1.407702 18 H 5.927914 5.613850 3.782846 1.795272 3.462459 19 H 4.748282 2.417992 1.795272 3.782846 3.462459 16 17 18 19 16 O 0.000000 17 O 2.648361 0.000000 18 H 4.104568 3.932684 0.000000 19 H 4.104569 3.932686 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): 1.7831157 0.6602554 0.6332895 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7457889923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.742877426586E-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 0.000675495 -0.000024940 -0.000976707 2 6 0.000675497 0.000024940 -0.000976711 3 6 0.000269750 0.000006246 -0.000204527 4 6 -0.000096286 0.000006878 0.000505926 5 6 -0.000096285 -0.000006878 0.000505923 6 6 0.000269749 -0.000006246 -0.000204525 7 6 0.001389250 0.000106943 -0.002328794 8 6 0.001389251 -0.000106944 -0.002328793 9 1 0.000019573 -0.000000040 -0.000015042 10 1 -0.000038398 -0.000001829 0.000092979 11 1 -0.000038398 0.000001829 0.000092978 12 1 0.000019573 0.000000040 -0.000015042 13 1 0.000107916 0.000044582 -0.000153139 14 1 0.000107915 -0.000044582 -0.000153137 15 16 -0.002875476 -0.000000001 0.004054974 16 8 -0.001536981 0.000000002 0.001981183 17 8 -0.000535527 0.000000001 0.000717010 18 1 0.000146691 -0.000022699 -0.000297278 19 1 0.000146690 0.000022699 -0.000297276 ------------------------------------------------------------------- Cartesian Forces: Max 0.004054974 RMS 0.000940576 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 = 0.003157210 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.90805 # 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 0.719603 -0.744074 -0.715890 2 6 0 0.719602 0.744073 -0.715890 3 6 0 1.863674 1.415917 -0.076509 4 6 0 2.894684 0.728853 0.451658 5 6 0 2.894685 -0.728852 0.451658 6 6 0 1.863675 -1.415917 -0.076509 7 6 0 -0.271944 -1.479423 -1.251496 8 6 0 -0.271944 1.479422 -1.251498 9 1 0 1.841156 2.506035 -0.065137 10 1 0 3.749940 1.229483 0.903981 11 1 0 3.749941 -1.229481 0.903982 12 1 0 1.841157 -2.506034 -0.065136 13 1 0 -1.101588 -1.078678 -1.818481 14 1 0 -1.101589 1.078676 -1.818482 15 16 0 -1.905223 0.000000 0.515700 16 8 0 -1.413740 0.000001 1.831209 17 8 0 -3.118696 0.000000 -0.196953 18 1 0 -0.289653 2.560183 -1.210272 19 1 0 -0.289652 -2.560185 -1.210270 --------------------------------------------------------------------- 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 2.874658 2.437618 1.457705 0.000000 6 C 1.472781 2.526513 2.831834 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 3.962556 3.393744 2.184292 1.089353 12 H 2.187663 3.499224 3.922033 3.441147 2.129642 13 H 2.155088 2.802653 4.248559 4.938714 4.609350 14 H 2.802653 2.155088 3.455573 4.609350 4.938714 15 S 2.993354 2.993354 4.069413 4.855351 4.855352 16 O 3.404778 3.404778 4.047920 4.582239 4.582239 17 O 3.944044 3.944043 5.181056 6.092017 6.092017 18 H 3.490147 2.135712 2.689160 4.031847 4.870295 19 H 2.135712 3.490147 4.661718 4.870295 4.031847 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 2.748392 4.958238 6.023017 14 H 4.248559 2.748392 1.081841 3.710973 5.565239 15 S 4.069413 2.824762 2.824761 4.544550 5.800281 16 O 4.047921 3.604923 3.604922 4.524454 5.388411 17 O 5.181057 3.377093 3.377092 5.558572 7.064124 18 H 4.661718 4.039856 1.081692 2.419631 4.749647 19 H 2.689160 1.081692 4.039856 5.614112 5.928739 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 4.958238 2.157354 0.000000 15 S 5.800281 4.544551 2.694026 2.694026 0.000000 16 O 5.388412 4.524456 3.818537 3.818537 1.404322 17 O 7.064124 5.558573 2.803859 2.803859 1.407264 18 H 5.928739 5.614112 3.777627 1.795556 3.484764 19 H 4.749647 2.419631 1.795556 3.777627 3.484765 16 17 18 19 16 O 0.000000 17 O 2.649588 0.000000 18 H 4.131430 3.947764 0.000000 19 H 4.131431 3.947765 5.120368 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708710 0.6571834 0.6321104 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4369900845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.783643428116E-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=2.50D-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 0.000661752 -0.000019705 -0.000957372 2 6 0.000661750 0.000019705 -0.000957367 3 6 0.000270000 0.000005275 -0.000233180 4 6 -0.000115617 0.000007656 0.000497554 5 6 -0.000115619 -0.000007656 0.000497558 6 6 0.000270002 -0.000005275 -0.000233184 7 6 0.001241849 0.000121383 -0.002081981 8 6 0.001241850 -0.000121383 -0.002081984 9 1 0.000021456 0.000000033 -0.000021274 10 1 -0.000040748 -0.000001979 0.000091343 11 1 -0.000040749 0.000001979 0.000091345 12 1 0.000021456 -0.000000034 -0.000021273 13 1 0.000100220 0.000041102 -0.000144524 14 1 0.000100222 -0.000041103 -0.000144526 15 16 -0.002467965 0.000000001 0.003607144 16 8 -0.001557471 0.000000001 0.001866597 17 8 -0.000502398 0.000000000 0.000737180 18 1 0.000125005 -0.000021242 -0.000256026 19 1 0.000125006 0.000021242 -0.000256028 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607144 RMS 0.000851499 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 = 0.002901670 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.15231 # 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 0.724230 -0.744117 -0.722551 2 6 0 0.724230 0.744116 -0.722551 3 6 0 1.865571 1.416001 -0.078234 4 6 0 2.893839 0.728891 0.455149 5 6 0 2.893839 -0.728890 0.455150 6 6 0 1.865572 -1.416001 -0.078234 7 6 0 -0.263665 -1.478584 -1.265520 8 6 0 -0.263666 1.478583 -1.265521 9 1 0 1.843042 2.506105 -0.067140 10 1 0 3.746838 1.229439 0.911786 11 1 0 3.746838 -1.229438 0.911787 12 1 0 1.843043 -2.506105 -0.067139 13 1 0 -1.093724 -1.075035 -1.829793 14 1 0 -1.093724 1.075033 -1.829794 15 16 0 -1.911276 0.000000 0.524755 16 8 0 -1.422025 0.000001 1.840805 17 8 0 -3.121307 0.000000 -0.193043 18 1 0 -0.280007 2.559448 -1.230291 19 1 0 -0.280006 -2.559450 -1.230289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488233 0.000000 3 C 2.526641 1.472832 0.000000 4 C 2.874706 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 2.492218 3.784432 4.219417 3.673225 8 C 2.492218 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 2.154170 2.800044 4.246251 4.937182 4.608843 14 H 2.800044 2.154170 3.455669 4.608843 4.937182 15 S 3.009215 3.009214 4.078386 4.860582 4.860582 16 O 3.425043 3.425042 4.061534 4.591079 4.591079 17 O 3.952498 3.952498 5.185287 6.093719 6.093719 18 H 3.489962 2.135819 2.690392 4.032982 4.871055 19 H 2.135819 3.489962 4.662075 4.871055 4.032982 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 4.570216 2.492511 0.000000 11 H 2.134036 4.570216 5.306429 4.305464 2.458877 12 H 1.090393 2.632515 4.663912 5.012210 4.305464 13 H 3.455669 1.081782 2.743786 4.955411 6.021453 14 H 4.246251 2.743786 1.081782 3.712076 5.565172 15 S 4.078387 2.847089 2.847089 4.552560 5.803065 16 O 4.061535 3.630051 3.630050 4.536681 5.393676 17 O 5.185287 3.391538 3.391538 5.562479 7.064247 18 H 4.662075 4.038219 1.081563 2.421384 4.751094 19 H 2.690392 1.081563 4.038219 5.614276 5.929556 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 6.021453 4.955411 2.150068 0.000000 15 S 5.803065 4.552561 2.714404 2.714404 0.000000 16 O 5.393676 4.536683 3.838851 3.838851 1.404050 17 O 7.064247 5.562480 2.818820 2.818820 1.406915 18 H 5.929556 5.614276 3.772401 1.795837 3.505995 19 H 4.751094 2.421384 1.795837 3.772401 3.505995 16 17 18 19 16 O 0.000000 17 O 2.650302 0.000000 18 H 4.157717 3.962278 0.000000 19 H 4.157718 3.962279 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): 1.7587307 0.6541101 0.6309303 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1279228592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.820837508758E-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 0.000639798 -0.000015689 -0.000927702 2 6 0.000639800 0.000015688 -0.000927707 3 6 0.000268074 0.000003096 -0.000254089 4 6 -0.000130862 0.000008566 0.000482745 5 6 -0.000130860 -0.000008566 0.000482740 6 6 0.000268072 -0.000003095 -0.000254084 7 6 0.001114899 0.000119494 -0.001862069 8 6 0.001114898 -0.000119496 -0.001862066 9 1 0.000022988 -0.000000048 -0.000026213 10 1 -0.000042435 -0.000002110 0.000088493 11 1 -0.000042434 0.000002110 0.000088491 12 1 0.000022988 0.000000048 -0.000026213 13 1 0.000092598 0.000036265 -0.000135185 14 1 0.000092595 -0.000036265 -0.000135182 15 16 -0.002121227 -0.000000003 0.003217506 16 8 -0.001555851 0.000000003 0.001753724 17 8 -0.000468967 0.000000002 0.000738722 18 1 0.000107964 -0.000018785 -0.000220957 19 1 0.000107962 0.000018785 -0.000220955 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217506 RMS 0.000773196 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 = 0.002746224 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.39657 # 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 0.729080 -0.744149 -0.729579 2 6 0 0.729079 0.744148 -0.729580 3 6 0 1.867599 1.416086 -0.080262 4 6 0 2.892831 0.728925 0.458837 5 6 0 2.892832 -0.728924 0.458837 6 6 0 1.867600 -1.416086 -0.080261 7 6 0 -0.255518 -1.477722 -1.279243 8 6 0 -0.255519 1.477720 -1.279244 9 1 0 1.845207 2.506183 -0.069725 10 1 0 3.743401 1.229399 0.920049 11 1 0 3.743402 -1.229397 0.920049 12 1 0 1.845208 -2.506183 -0.069724 13 1 0 -1.085753 -1.071588 -1.841304 14 1 0 -1.085753 1.071585 -1.841305 15 16 0 -1.916979 0.000000 0.533596 16 8 0 -1.431012 0.000001 1.850659 17 8 0 -3.123956 0.000000 -0.188804 18 1 0 -0.270824 2.558638 -1.249220 19 1 0 -0.270823 -2.558640 -1.249218 --------------------------------------------------------------------- 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 2.874735 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 2.153315 2.797578 4.244064 4.935749 4.608383 14 H 2.797578 2.153315 3.455755 4.608383 4.935749 15 S 3.025061 3.025061 4.087194 4.865305 4.865305 16 O 3.446358 3.446357 4.076099 4.600447 4.600448 17 O 3.961323 3.961323 5.189673 6.095285 6.095285 18 H 3.489733 2.135932 2.691606 4.034107 4.871779 19 H 2.135932 3.489733 4.662376 4.871779 4.034107 6 7 8 9 10 6 C 0.000000 7 C 2.439055 0.000000 8 C 3.784086 2.955442 0.000000 9 H 3.922347 4.663419 2.633196 0.000000 10 H 3.393794 5.306293 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 2.739374 4.952722 6.019994 14 H 4.244064 2.739374 1.081733 3.713097 5.565133 15 S 4.087194 2.868884 2.868884 4.560591 5.805228 16 O 4.076100 3.655370 3.655370 4.549992 5.399259 17 O 5.189674 3.405973 3.405972 5.566661 7.064104 18 H 4.662376 4.036500 1.081443 2.423127 4.752537 19 H 2.691606 1.081443 4.036500 5.614376 5.930341 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 2.143173 0.000000 15 S 5.805228 4.560592 2.734846 2.734846 0.000000 16 O 5.399260 4.549994 3.859805 3.859805 1.403859 17 O 7.064105 5.566662 2.834313 2.834312 1.406647 18 H 5.930341 5.614376 3.767388 1.796107 3.526313 19 H 4.752537 2.423127 1.796107 3.767388 3.526314 16 17 18 19 16 O 0.000000 17 O 2.650560 0.000000 18 H 4.183528 3.976365 0.000000 19 H 4.183529 3.976366 5.117278 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7466933 0.6510439 0.6297456 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8187301131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.854860608223E-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 0.000612296 -0.000012611 -0.000889971 2 6 0.000612295 0.000012611 -0.000889966 3 6 0.000263729 0.000000317 -0.000266705 4 6 -0.000141537 0.000009504 0.000461949 5 6 -0.000141539 -0.000009504 0.000461954 6 6 0.000263732 -0.000000318 -0.000266710 7 6 0.001005813 0.000108652 -0.001668349 8 6 0.001005814 -0.000108652 -0.001668352 9 1 0.000024029 -0.000000249 -0.000029682 10 1 -0.000043381 -0.000002219 0.000084561 11 1 -0.000043381 0.000002219 0.000084563 12 1 0.000024028 0.000000249 -0.000029681 13 1 0.000085370 0.000030981 -0.000125835 14 1 0.000085372 -0.000030981 -0.000125838 15 16 -0.001831417 0.000000000 0.002882941 16 8 -0.001535419 0.000000002 0.001643694 17 8 -0.000434837 0.000000000 0.000724271 18 1 0.000094515 -0.000015970 -0.000191421 19 1 0.000094517 0.000015970 -0.000191423 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882941 RMS 0.000704565 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 = 0.002712946 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.64085 # 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 0.734105 -0.744173 -0.736907 2 6 0 0.734105 0.744172 -0.736907 3 6 0 1.869741 1.416166 -0.082558 4 6 0 2.891680 0.728955 0.462669 5 6 0 2.891681 -0.728954 0.462669 6 6 0 1.869742 -1.416166 -0.082557 7 6 0 -0.247480 -1.476891 -1.292668 8 6 0 -0.247480 1.476889 -1.292669 9 1 0 1.847626 2.506264 -0.072826 10 1 0 3.739674 1.229362 0.928662 11 1 0 3.739675 -1.229360 0.928662 12 1 0 1.847628 -2.506264 -0.072824 13 1 0 -1.077709 -1.068409 -1.852949 14 1 0 -1.077709 1.068407 -1.852951 15 16 0 -1.922371 0.000000 0.542250 16 8 0 -1.440624 0.000001 1.860734 17 8 0 -3.126618 0.000000 -0.184312 18 1 0 -0.261989 2.557824 -1.267151 19 1 0 -0.261988 -2.557825 -1.267149 --------------------------------------------------------------------- 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 2.491084 3.783750 4.219157 3.673547 8 C 2.491084 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 3.040872 3.040871 4.095854 4.869579 4.869579 16 O 3.468570 3.468570 4.091506 4.610295 4.610296 17 O 3.970433 3.970432 5.194178 6.096710 6.096710 18 H 3.489490 2.136047 2.692753 4.035179 4.872455 19 H 2.136046 3.489490 4.662631 4.872455 4.035179 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 2.735276 4.950224 6.018662 14 H 4.242035 2.735276 1.081690 3.714010 5.565111 15 S 4.095855 2.890223 2.890223 4.568649 5.806840 16 O 4.091507 3.680862 3.680861 4.564274 5.405143 17 O 5.194178 3.420394 3.420393 5.571076 7.063710 18 H 4.662631 4.034821 1.081333 2.424778 4.753915 19 H 2.692753 1.081333 4.034821 5.614435 5.931076 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 6.018662 4.950223 2.136815 0.000000 15 S 5.806841 4.568650 2.755346 2.755346 0.000000 16 O 5.405144 4.564275 3.881320 3.881320 1.403737 17 O 7.063710 5.571077 2.850241 2.850241 1.406450 18 H 5.931076 5.614435 3.762728 1.796364 3.545880 19 H 4.753915 2.424778 1.796364 3.762728 3.545880 16 17 18 19 16 O 0.000000 17 O 2.650431 0.000000 18 H 4.208955 3.990125 0.000000 19 H 4.208956 3.990127 5.115649 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347617 0.6479900 0.6285534 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5096297714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.886064182936E-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 0.000581399 -0.000010280 -0.000846386 2 6 0.000581401 0.000010279 -0.000846392 3 6 0.000256977 -0.000002555 -0.000271386 4 6 -0.000147569 0.000010381 0.000436105 5 6 -0.000147566 -0.000010381 0.000436100 6 6 0.000256975 0.000002555 -0.000271381 7 6 0.000912104 0.000094119 -0.001499188 8 6 0.000912103 -0.000094120 -0.001499185 9 1 0.000024517 -0.000000520 -0.000031681 10 1 -0.000043568 -0.000002303 0.000079759 11 1 -0.000043567 0.000002302 0.000079757 12 1 0.000024517 0.000000520 -0.000031681 13 1 0.000078756 0.000025873 -0.000116940 14 1 0.000078753 -0.000025873 -0.000116937 15 16 -0.001593148 -0.000000004 0.002598597 16 8 -0.001499717 0.000000003 0.001537564 17 8 -0.000399946 0.000000003 0.000696735 18 1 0.000083790 -0.000013220 -0.000166732 19 1 0.000083788 0.000013220 -0.000166729 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598597 RMS 0.000644403 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 = 0.002804540 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.88513 # 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 0.739267 -0.744191 -0.744466 2 6 0 0.739266 0.744190 -0.744466 3 6 0 1.871977 1.416239 -0.085077 4 6 0 2.890411 0.728981 0.466591 5 6 0 2.890412 -0.728980 0.466592 6 6 0 1.871978 -1.416238 -0.085076 7 6 0 -0.239526 -1.476123 -1.305814 8 6 0 -0.239526 1.476122 -1.305816 9 1 0 1.850264 2.506342 -0.076351 10 1 0 3.735708 1.229329 0.937511 11 1 0 3.735709 -1.229327 0.937511 12 1 0 1.850265 -2.506342 -0.076350 13 1 0 -1.069606 -1.065529 -1.864699 14 1 0 -1.069606 1.065527 -1.864700 15 16 0 -1.927503 0.000000 0.550753 16 8 0 -1.450784 0.000001 1.870995 17 8 0 -3.129264 0.000000 -0.179648 18 1 0 -0.253410 2.557048 -1.284197 19 1 0 -0.253409 -2.557050 -1.284195 --------------------------------------------------------------------- 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 2.490570 3.783438 4.219053 3.673711 8 C 2.490570 1.344943 2.439720 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 2.793210 4.240181 4.933245 4.607593 14 H 2.793210 2.151790 3.455860 4.607593 4.933245 15 S 3.056643 3.056643 4.104395 4.873478 4.873478 16 O 3.491529 3.491529 4.107638 4.620578 4.620578 17 O 3.979745 3.979744 5.198758 6.097994 6.097994 18 H 3.489254 2.136158 2.693809 4.036174 4.873074 19 H 2.136158 3.489254 4.662850 4.873074 4.036174 6 7 8 9 10 6 C 0.000000 7 C 2.439720 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 2.731551 4.947938 6.017457 14 H 4.240181 2.731551 1.081652 3.714805 5.565093 15 S 4.104395 2.911194 2.911193 4.576738 5.807993 16 O 4.107639 3.706509 3.706508 4.579391 5.411316 17 O 5.198759 3.434789 3.434788 5.575672 7.063083 18 H 4.662850 4.033254 1.081232 2.426295 4.755196 19 H 2.693809 1.081232 4.033254 5.614469 5.931753 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 4.947938 2.131056 0.000000 15 S 5.807994 4.576739 2.775922 2.775922 0.000000 16 O 5.411317 4.579392 3.903339 3.903339 1.403673 17 O 7.063083 5.575673 2.866520 2.866520 1.406313 18 H 5.931753 5.614469 3.758487 1.796607 3.564845 19 H 4.755196 2.426295 1.796607 3.758487 3.564846 16 17 18 19 16 O 0.000000 17 O 2.649987 0.000000 18 H 4.234080 4.003631 0.000000 19 H 4.234081 4.003632 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): 1.7229415 0.6449508 0.6273507 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2008516380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.914752772269E-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 0.000548789 -0.000008541 -0.000799035 2 6 0.000548787 0.000008541 -0.000799029 3 6 0.000248002 -0.000005182 -0.000269138 4 6 -0.000149198 0.000011102 0.000406415 5 6 -0.000149200 -0.000011102 0.000406421 6 6 0.000248005 0.000005181 -0.000269144 7 6 0.000831507 0.000079161 -0.001352304 8 6 0.000831508 -0.000079162 -0.001352307 9 1 0.000024463 -0.000000809 -0.000032356 10 1 -0.000043030 -0.000002357 0.000074323 11 1 -0.000043031 0.000002357 0.000074326 12 1 0.000024463 0.000000809 -0.000032356 13 1 0.000072842 0.000021293 -0.000108734 14 1 0.000072844 -0.000021294 -0.000108737 15 16 -0.001400088 0.000000001 0.002358609 16 8 -0.001452335 0.000000002 0.001436303 17 8 -0.000364551 -0.000000001 0.000659113 18 1 0.000075112 -0.000010766 -0.000146183 19 1 0.000075114 0.000010766 -0.000146186 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358609 RMS 0.000591542 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 = 0.002996539 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.12942 # 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 0.744530 -0.744205 -0.752192 2 6 0 0.744529 0.744204 -0.752192 3 6 0 1.874287 1.416303 -0.087770 4 6 0 2.889053 0.729003 0.470547 5 6 0 2.889053 -0.729002 0.470547 6 6 0 1.874287 -1.416303 -0.087769 7 6 0 -0.231633 -1.475433 -1.318712 8 6 0 -0.231634 1.475432 -1.318713 9 1 0 1.853074 2.506415 -0.080198 10 1 0 3.731562 1.229300 0.946481 11 1 0 3.731563 -1.229298 0.946482 12 1 0 1.853076 -2.506415 -0.080197 13 1 0 -1.061439 -1.062949 -1.876543 14 1 0 -1.061439 1.062946 -1.876544 15 16 0 -1.932431 0.000000 0.559147 16 8 0 -1.461415 0.000001 1.881414 17 8 0 -3.131867 0.000000 -0.174896 18 1 0 -0.245014 2.556334 -1.300476 19 1 0 -0.245012 -2.556336 -1.300474 --------------------------------------------------------------------- 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 3.393870 2.184327 1.089326 12 H 2.187656 3.499568 3.922783 3.441584 2.129733 13 H 2.151113 2.791323 4.238500 4.932170 4.607248 14 H 2.791323 2.151113 3.455873 4.607248 4.932170 15 S 3.072388 3.072388 4.112848 4.877090 4.877090 16 O 3.515098 3.515098 4.124379 4.631259 4.631259 17 O 3.989180 3.989180 5.203371 6.099140 6.099140 18 H 3.489035 2.136265 2.694765 4.037082 4.873637 19 H 2.136265 3.489035 4.663040 4.873637 4.037082 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 2.728209 4.945867 6.016371 14 H 4.238500 2.728209 1.081617 3.715488 5.565070 15 S 4.112848 2.931889 2.931889 4.584859 5.808789 16 O 4.124380 3.732302 3.732301 4.595201 5.417775 17 O 5.203372 3.449141 3.449140 5.580387 7.062246 18 H 4.663040 4.031831 1.081139 2.427662 4.756363 19 H 2.694765 1.081139 4.031831 5.614489 5.932368 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 2.125895 0.000000 15 S 5.808789 4.584860 2.796618 2.796618 0.000000 16 O 5.417776 4.595203 3.925823 3.925823 1.403654 17 O 7.062246 5.580388 2.883077 2.883077 1.406223 18 H 5.932368 5.614489 3.754679 1.796834 3.583354 19 H 4.756363 2.427662 1.796834 3.754679 3.583354 16 17 18 19 16 O 0.000000 17 O 2.649305 0.000000 18 H 4.258978 4.016926 0.000000 19 H 4.258980 4.016927 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): 1.7112380 0.6419261 0.6261351 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8925882166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.941190117089E-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 0.000515704 -0.000007280 -0.000749757 2 6 0.000515705 0.000007279 -0.000749762 3 6 0.000237185 -0.000007367 -0.000261407 4 6 -0.000146948 0.000011595 0.000374259 5 6 -0.000146946 -0.000011595 0.000374254 6 6 0.000237183 0.000007368 -0.000261401 7 6 0.000762051 0.000065492 -0.001225135 8 6 0.000762050 -0.000065494 -0.001225132 9 1 0.000023926 -0.000001074 -0.000031944 10 1 -0.000041854 -0.000002381 0.000068516 11 1 -0.000041853 0.000002381 0.000068513 12 1 0.000023927 0.000001074 -0.000031944 13 1 0.000067652 0.000017380 -0.000101323 14 1 0.000067650 -0.000017379 -0.000101319 15 16 -0.001245500 -0.000000004 0.002156691 16 8 -0.001396788 0.000000002 0.001340726 17 8 -0.000329133 0.000000004 0.000614401 18 1 0.000067995 -0.000008697 -0.000129120 19 1 0.000067993 0.000008697 -0.000129118 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156691 RMS 0.000544948 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 = 0.003247747 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.37372 # 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 0.749866 -0.744215 -0.760028 2 6 0 0.749866 0.744214 -0.760029 3 6 0 1.876649 1.416358 -0.090589 4 6 0 2.887635 0.729023 0.474483 5 6 0 2.887636 -0.729022 0.474483 6 6 0 1.876650 -1.416358 -0.090588 7 6 0 -0.223779 -1.474823 -1.331396 8 6 0 -0.223779 1.474821 -1.331397 9 1 0 1.856010 2.506482 -0.084262 10 1 0 3.727296 1.229275 0.955464 11 1 0 3.727296 -1.229273 0.955465 12 1 0 1.856011 -2.506481 -0.084261 13 1 0 -1.053196 -1.060649 -1.888490 14 1 0 -1.053196 1.060647 -1.888491 15 16 0 -1.937215 0.000000 0.567477 16 8 0 -1.472447 0.000001 1.891967 17 8 0 -3.134398 0.000000 -0.170131 18 1 0 -0.236741 2.555689 -1.316107 19 1 0 -0.236740 -2.555691 -1.316105 --------------------------------------------------------------------- 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 3.782900 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 2.789622 2.150486 3.455861 4.606926 4.931198 15 S 3.088128 3.088127 4.121248 4.880502 4.880502 16 O 3.539154 3.539154 4.141623 4.642311 4.642311 17 O 3.998668 3.998667 5.207974 6.100155 6.100155 18 H 3.488838 2.136366 2.695624 4.037902 4.874143 19 H 2.136366 3.488838 4.663205 4.874143 4.037902 6 7 8 9 10 6 C 0.000000 7 C 2.440251 0.000000 8 C 3.782900 2.949644 0.000000 9 H 3.922899 4.661722 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 4.661722 5.012963 4.305648 13 H 3.455861 1.081585 2.725233 4.944000 6.015391 14 H 4.236981 2.725233 1.081585 3.716068 5.565035 15 S 4.121248 2.952403 2.952403 4.593013 5.809331 16 O 4.141624 3.758237 3.758237 4.611567 5.424525 17 O 5.207975 3.463429 3.463428 5.585158 7.061227 18 H 4.663205 4.030562 1.081054 2.428882 4.757415 19 H 2.695624 1.081054 4.030562 5.614502 5.932923 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 2.121296 0.000000 15 S 5.809332 4.593013 2.817488 2.817488 0.000000 16 O 5.424526 4.611568 3.948748 3.948748 1.403668 17 O 7.061227 5.585159 2.899851 2.899851 1.406169 18 H 5.932923 5.614502 3.751283 1.797046 3.601534 19 H 4.757415 2.428882 1.797046 3.751283 3.601535 16 17 18 19 16 O 0.000000 17 O 2.648458 0.000000 18 H 4.283720 4.030040 0.000000 19 H 4.283721 4.030041 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): 1.6996559 0.6389139 0.6249037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5849729744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.965606903748E-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 0.000483071 -0.000006396 -0.000700193 2 6 0.000483066 0.000006396 -0.000700182 3 6 0.000225022 -0.000009046 -0.000249750 4 6 -0.000141508 0.000011830 0.000340966 5 6 -0.000141513 -0.000011830 0.000340976 6 6 0.000225028 0.000009046 -0.000249760 7 6 0.000702034 0.000053793 -0.001115045 8 6 0.000702036 -0.000053793 -0.001115050 9 1 0.000023004 -0.000001285 -0.000030714 10 1 -0.000040150 -0.000002373 0.000062565 11 1 -0.000040152 0.000002373 0.000062569 12 1 0.000023003 0.000001285 -0.000030714 13 1 0.000063135 0.000014131 -0.000094684 14 1 0.000063140 -0.000014131 -0.000094690 15 16 -0.001122710 0.000000007 0.001986646 16 8 -0.001336368 0.000000000 0.001251448 17 8 -0.000294290 -0.000000006 0.000565460 18 1 0.000062074 -0.000007014 -0.000114921 19 1 0.000062078 0.000007013 -0.000114925 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986646 RMS 0.000503752 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 = 0.003516559 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.61802 # 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 0.755254 -0.744223 -0.767924 2 6 0 0.755254 0.744223 -0.767925 3 6 0 1.879047 1.416406 -0.093489 4 6 0 2.886190 0.729041 0.478352 5 6 0 2.886190 -0.729040 0.478352 6 6 0 1.879048 -1.416405 -0.093488 7 6 0 -0.215942 -1.474288 -1.343900 8 6 0 -0.215943 1.474286 -1.343901 9 1 0 1.859024 2.506540 -0.088446 10 1 0 3.722967 1.229252 0.964364 11 1 0 3.722968 -1.229251 0.964365 12 1 0 1.859026 -2.506540 -0.088445 13 1 0 -1.044859 -1.058604 -1.900555 14 1 0 -1.044859 1.058602 -1.900556 15 16 0 -1.941908 0.000000 0.575784 16 8 0 -1.483819 0.000001 1.902637 17 8 0 -3.136834 0.000000 -0.165421 18 1 0 -0.228546 2.555114 -1.331197 19 1 0 -0.228545 -2.555115 -1.331195 --------------------------------------------------------------------- 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 2.788089 4.235609 4.930316 4.606621 14 H 2.788089 2.149905 3.455827 4.606621 4.930316 15 S 3.103886 3.103885 4.129628 4.883802 4.883802 16 O 3.563596 3.563595 4.159277 4.653715 4.653715 17 O 4.008145 4.008144 5.212527 6.101045 6.101045 18 H 3.488662 2.136461 2.696391 4.038637 4.874599 19 H 2.136461 3.488662 4.663351 4.874599 4.038637 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 2.635754 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 2.635754 4.661399 5.013079 4.305674 13 H 3.455827 1.081555 2.722591 4.942320 6.014500 14 H 4.235609 2.722591 1.081555 3.716558 5.564985 15 S 4.129629 2.972822 2.972822 4.601199 5.809722 16 O 4.159278 3.784315 3.784315 4.628363 5.431577 17 O 5.212528 3.477635 3.477634 5.589925 7.060052 18 H 4.663351 4.029441 1.080976 2.429967 4.758357 19 H 2.696391 1.080976 4.029441 5.614510 5.933421 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 5.564985 3.716558 0.000000 14 H 6.014500 4.942320 2.117206 0.000000 15 S 5.809722 4.601200 2.838591 2.838591 0.000000 16 O 5.431578 4.628365 3.972103 3.972103 1.403704 17 O 7.060053 5.589926 2.916795 2.916795 1.406140 18 H 5.933421 5.614510 3.748265 1.797243 3.619502 19 H 4.758357 2.429967 1.797243 3.748265 3.619503 16 17 18 19 16 O 0.000000 17 O 2.647512 0.000000 18 H 4.308363 4.042991 0.000000 19 H 4.308364 4.042992 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): 1.6881992 0.6359114 0.6236536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2780852806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.988208255347E-02 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-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 0.000451586 -0.000005789 -0.000651676 2 6 0.000451595 0.000005788 -0.000651694 3 6 0.000212031 -0.000010224 -0.000235653 4 6 -0.000133634 0.000011785 0.000307759 5 6 -0.000133625 -0.000011786 0.000307742 6 6 0.000212023 0.000010224 -0.000235636 7 6 0.000649992 0.000044142 -0.001019570 8 6 0.000649988 -0.000044144 -0.001019561 9 1 0.000021811 -0.000001427 -0.000028946 10 1 -0.000038062 -0.000002335 0.000056700 11 1 -0.000038059 0.000002335 0.000056694 12 1 0.000021812 0.000001427 -0.000028946 13 1 0.000059240 0.000011477 -0.000088786 14 1 0.000059233 -0.000011477 -0.000088777 15 16 -0.001025444 -0.000000015 0.001842723 16 8 -0.001274015 0.000000004 0.001168896 17 8 -0.000260681 0.000000013 0.000514877 18 1 0.000057108 -0.000005670 -0.000103077 19 1 0.000057102 0.000005670 -0.000103069 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842723 RMS 0.000467248 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 = 0.003770444 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.86232 # 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 0.760674 -0.744229 -0.775839 2 6 0 0.760674 0.744229 -0.775840 3 6 0 1.881464 1.416445 -0.096431 4 6 0 2.884744 0.729056 0.482113 5 6 0 2.884745 -0.729055 0.482113 6 6 0 1.881465 -1.416445 -0.096430 7 6 0 -0.208105 -1.473822 -1.356255 8 6 0 -0.208105 1.473821 -1.356256 9 1 0 1.862078 2.506589 -0.092668 10 1 0 3.718629 1.229232 0.973100 11 1 0 3.718629 -1.229231 0.973100 12 1 0 1.862079 -2.506589 -0.092667 13 1 0 -1.036409 -1.056786 -1.912755 14 1 0 -1.036409 1.056783 -1.912755 15 16 0 -1.946560 0.000000 0.584104 16 8 0 -1.495481 0.000001 1.913408 17 8 0 -3.139153 0.000000 -0.160823 18 1 0 -0.220392 2.554603 -1.345839 19 1 0 -0.220391 -2.554605 -1.345836 --------------------------------------------------------------------- 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 3.119686 3.119686 4.138021 4.887068 4.887068 16 O 3.588338 3.588338 4.177263 4.665459 4.665459 17 O 4.017558 4.017558 5.216997 6.101822 6.101822 18 H 3.488508 2.136550 2.697076 4.039294 4.875007 19 H 2.136550 3.488508 4.663480 4.875007 4.039294 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 6.013686 14 H 4.234369 2.720247 1.081526 3.716972 5.564915 15 S 4.138021 2.993221 2.993221 4.609418 5.810051 16 O 4.177264 3.810537 3.810536 4.645485 5.438946 17 O 5.216998 3.491740 3.491740 5.594635 7.058751 18 H 4.663480 4.028458 1.080903 2.430930 4.759198 19 H 2.697076 1.080903 4.028458 5.614516 5.933866 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 6.013686 4.940807 2.113569 0.000000 15 S 5.810052 4.609419 2.859978 2.859978 0.000000 16 O 5.438947 4.645486 3.995881 3.995881 1.403753 17 O 7.058751 5.594636 2.933870 2.933869 1.406127 18 H 5.933866 5.614516 3.745585 1.797427 3.637353 19 H 4.759198 2.430930 1.797427 3.745585 3.637353 16 17 18 19 16 O 0.000000 17 O 2.646525 0.000000 18 H 4.332959 4.055789 0.000000 19 H 4.332960 4.055790 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): 1.6768718 0.6329156 0.6223823 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9719689536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.100917971537E-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=6.31D-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 0.000421757 -0.000005405 -0.000605342 2 6 0.000421752 0.000005405 -0.000605329 3 6 0.000198777 -0.000010958 -0.000220368 4 6 -0.000124092 0.000011516 0.000275601 5 6 -0.000124098 -0.000011515 0.000275614 6 6 0.000198780 0.000010957 -0.000220377 7 6 0.000604698 0.000036354 -0.000936486 8 6 0.000604700 -0.000036353 -0.000936491 9 1 0.000020447 -0.000001502 -0.000026870 10 1 -0.000035716 -0.000002272 0.000051068 11 1 -0.000035717 0.000002272 0.000051073 12 1 0.000020446 0.000001502 -0.000026869 13 1 0.000055867 0.000009324 -0.000083509 14 1 0.000055872 -0.000009325 -0.000083516 15 16 -0.000948162 -0.000000003 0.001719925 16 8 -0.001212245 0.000000003 0.001093184 17 8 -0.000228828 0.000000001 0.000464916 18 1 0.000052879 -0.000004609 -0.000093108 19 1 0.000052884 0.000004608 -0.000093114 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719925 RMS 0.000434876 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 = 0.003991904 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.10662 # 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 0.766112 -0.744234 -0.783740 2 6 0 0.766112 0.744233 -0.783740 3 6 0 1.883888 1.416477 -0.099386 4 6 0 2.883325 0.729070 0.485734 5 6 0 2.883325 -0.729069 0.485734 6 6 0 1.883889 -1.416477 -0.099385 7 6 0 -0.200253 -1.473418 -1.368486 8 6 0 -0.200254 1.473416 -1.368487 9 1 0 1.865135 2.506630 -0.096861 10 1 0 3.714327 1.229214 0.981606 11 1 0 3.714328 -1.229213 0.981607 12 1 0 1.865136 -2.506630 -0.096860 13 1 0 -1.027832 -1.055167 -1.925101 14 1 0 -1.027832 1.055165 -1.925102 15 16 0 -1.951210 0.000000 0.592465 16 8 0 -1.507397 0.000001 1.924270 17 8 0 -3.141340 0.000000 -0.156382 18 1 0 -0.212252 2.554152 -1.360105 19 1 0 -0.212251 -2.554154 -1.360103 --------------------------------------------------------------------- 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 1.458138 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 2.184336 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 2.148865 2.785458 4.233246 4.928769 4.606041 14 H 2.785458 2.148865 3.455705 4.606041 4.928769 15 S 3.135548 3.135548 4.146450 4.890364 4.890364 16 O 3.613315 3.613314 4.195521 4.677538 4.677538 17 O 4.026865 4.026865 5.221358 6.102495 6.102495 18 H 3.488372 2.136633 2.697688 4.039881 4.875373 19 H 2.136633 3.488372 4.663595 4.875373 4.039881 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 4.146450 3.013659 3.013658 4.617668 5.810397 16 O 4.195522 3.836903 3.836902 4.662846 5.446649 17 O 5.221358 3.505731 3.505730 5.599244 7.057348 18 H 4.663595 4.027597 1.080835 2.431785 4.759947 19 H 2.697688 1.080835 4.027597 5.614521 5.934264 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 2.110332 0.000000 15 S 5.810397 4.617669 2.881691 2.881691 0.000000 16 O 5.446649 4.662847 4.020076 4.020076 1.403807 17 O 7.057348 5.599245 2.951044 2.951044 1.406123 18 H 5.934264 5.614521 3.743204 1.797597 3.655161 19 H 4.759947 2.431785 1.797597 3.743204 3.655161 16 17 18 19 16 O 0.000000 17 O 2.645540 0.000000 18 H 4.357546 4.068440 0.000000 19 H 4.357547 4.068441 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): 1.6656787 0.6299236 0.6210869 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6666575475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.102869122549E-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=1.21D-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 0.000393910 -0.000005193 -0.000561850 2 6 0.000393918 0.000005191 -0.000561869 3 6 0.000185801 -0.000011328 -0.000205065 4 6 -0.000113654 0.000011068 0.000245371 5 6 -0.000113646 -0.000011068 0.000245355 6 6 0.000185793 0.000011328 -0.000205049 7 6 0.000565137 0.000030144 -0.000863959 8 6 0.000565133 -0.000030146 -0.000863951 9 1 0.000019013 -0.000001517 -0.000024684 10 1 -0.000033241 -0.000002188 0.000045804 11 1 -0.000033238 0.000002188 0.000045798 12 1 0.000019013 0.000001517 -0.000024684 13 1 0.000052952 0.000007583 -0.000078785 14 1 0.000052945 -0.000007582 -0.000078775 15 16 -0.000886080 -0.000000014 0.001614004 16 8 -0.001153019 0.000000004 0.001024318 17 8 -0.000199250 0.000000011 0.000417356 18 1 0.000049259 -0.000003771 -0.000084671 19 1 0.000049253 0.000003771 -0.000084663 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614004 RMS 0.000406169 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 = 0.004165394 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.35093 # 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 0.771557 -0.744236 -0.791600 2 6 0 0.771557 0.744236 -0.791600 3 6 0 1.886311 1.416503 -0.102331 4 6 0 2.881951 0.729082 0.489191 5 6 0 2.881952 -0.729081 0.489192 6 6 0 1.886311 -1.416503 -0.102330 7 6 0 -0.192378 -1.473068 -1.380608 8 6 0 -0.192378 1.473067 -1.380610 9 1 0 1.868172 2.506664 -0.100978 10 1 0 3.710099 1.229198 0.989835 11 1 0 3.710100 -1.229196 0.989836 12 1 0 1.868173 -2.506663 -0.100976 13 1 0 -1.019117 -1.053726 -1.937600 14 1 0 -1.019118 1.053724 -1.937600 15 16 0 -1.955888 0.000000 0.600886 16 8 0 -1.519538 0.000001 1.935211 17 8 0 -3.143386 0.000000 -0.152126 18 1 0 -0.204107 2.553755 -1.374053 19 1 0 -0.204106 -2.553756 -1.374051 --------------------------------------------------------------------- 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 2.129753 13 H 2.148398 2.784330 4.232228 4.928088 4.605763 14 H 2.784330 2.148398 3.455624 4.605763 4.928089 15 S 3.151485 3.151485 4.154935 4.893743 4.893743 16 O 3.638476 3.638476 4.214008 4.689951 4.689952 17 O 4.036037 4.036036 5.225591 6.103076 6.103076 18 H 3.488254 2.136710 2.698234 4.040405 4.875700 19 H 2.136710 3.488254 4.663698 4.875700 4.040405 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 4.154935 3.034175 3.034174 4.625949 5.810819 16 O 4.214009 3.863412 3.863411 4.680385 5.454701 17 O 5.225592 3.519595 3.519594 5.603721 7.055867 18 H 4.663698 4.026845 1.080771 2.432546 4.760612 19 H 2.698234 1.080771 4.026845 5.614526 5.934619 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 4.938218 2.107450 0.000000 15 S 5.810819 4.625950 2.903754 2.903753 0.000000 16 O 5.454702 4.680386 4.044679 4.044678 1.403861 17 O 7.055867 5.603722 2.968295 2.968293 1.406121 18 H 5.934619 5.614526 3.741089 1.797754 3.672980 19 H 4.760612 2.432546 1.797754 3.741089 3.672980 16 17 18 19 16 O 0.000000 17 O 2.644590 0.000000 18 H 4.382151 4.080947 0.000000 19 H 4.382152 4.080948 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): 1.6546260 0.6269331 0.6197652 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3621918133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.104689925097E-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 0.000368346 -0.000005076 -0.000521865 2 6 0.000368339 0.000005077 -0.000521847 3 6 0.000173393 -0.000011413 -0.000190286 4 6 -0.000102840 0.000010480 0.000217433 5 6 -0.000102850 -0.000010479 0.000217452 6 6 0.000173397 0.000011412 -0.000190297 7 6 0.000530407 0.000025219 -0.000800350 8 6 0.000530410 -0.000025218 -0.000800357 9 1 0.000017594 -0.000001488 -0.000022538 10 1 -0.000030755 -0.000002091 0.000040988 11 1 -0.000030757 0.000002091 0.000040994 12 1 0.000017593 0.000001488 -0.000022538 13 1 0.000050412 0.000006169 -0.000074509 14 1 0.000050419 -0.000006170 -0.000074519 15 16 -0.000835450 -0.000000002 0.001521691 16 8 -0.001097681 0.000000003 0.000962032 17 8 -0.000172222 0.000000000 0.000373446 18 1 0.000046119 -0.000003107 -0.000077460 19 1 0.000046126 0.000003106 -0.000077468 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521691 RMS 0.000380728 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 = 0.004295134 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.59523 # 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 0.777002 -0.744238 -0.799402 2 6 0 0.777001 0.744237 -0.799402 3 6 0 1.888726 1.416524 -0.105251 4 6 0 2.880642 0.729093 0.492469 5 6 0 2.880642 -0.729091 0.492470 6 6 0 1.888727 -1.416524 -0.105250 7 6 0 -0.184473 -1.472767 -1.392634 8 6 0 -0.184474 1.472765 -1.392636 9 1 0 1.871170 2.506689 -0.104986 10 1 0 3.705974 1.229183 0.997756 11 1 0 3.705975 -1.229181 0.997757 12 1 0 1.871171 -2.506689 -0.104985 13 1 0 -1.010261 -1.052442 -1.950251 14 1 0 -1.010261 1.052440 -1.950252 15 16 0 -1.960613 0.000000 0.609376 16 8 0 -1.531887 0.000001 1.946225 17 8 0 -3.145284 0.000000 -0.148072 18 1 0 -0.195946 2.553405 -1.387724 19 1 0 -0.195945 -2.553407 -1.387722 --------------------------------------------------------------------- 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 2.147965 2.783310 4.231305 4.927461 4.605493 14 H 2.783310 2.147965 3.455534 4.605493 4.927461 15 S 3.167503 3.167503 4.163489 4.897243 4.897243 16 O 3.663785 3.663785 4.232692 4.702700 4.702700 17 O 4.045052 4.045051 5.229687 6.103577 6.103577 18 H 3.488151 2.136783 2.698721 4.040871 4.875993 19 H 2.136783 3.488151 4.663790 4.875993 4.040871 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 4.937111 6.011608 14 H 4.231305 2.714688 1.081450 3.717861 5.564608 15 S 4.163490 3.054793 3.054793 4.634260 5.811363 16 O 4.232693 3.890058 3.890057 4.698057 5.463119 17 O 5.229688 3.533324 3.533323 5.608044 7.054329 18 H 4.663790 4.026191 1.080712 2.433222 4.761204 19 H 2.698721 1.080712 4.026191 5.614530 5.934936 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 4.937111 2.104882 0.000000 15 S 5.811363 4.634260 2.926174 2.926174 0.000000 16 O 5.463119 4.698059 4.069674 4.069674 1.403913 17 O 7.054329 5.608045 2.985599 2.985599 1.406120 18 H 5.934936 5.614530 3.739209 1.797900 3.690845 19 H 4.761204 2.433221 1.797900 3.739209 3.690845 16 17 18 19 16 O 0.000000 17 O 2.643696 0.000000 18 H 4.406793 4.093312 0.000000 19 H 4.406794 4.093314 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): 1.6437208 0.6239427 0.6184150 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0586284075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.106394757175E-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=1.48D-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 0.000345092 -0.000005052 -0.000485486 2 6 0.000345099 0.000005050 -0.000485503 3 6 0.000161962 -0.000011294 -0.000176721 4 6 -0.000092243 0.000009826 0.000192236 5 6 -0.000092235 -0.000009827 0.000192221 6 6 0.000161953 0.000011295 -0.000176702 7 6 0.000499850 0.000021331 -0.000744441 8 6 0.000499845 -0.000021333 -0.000744432 9 1 0.000016241 -0.000001432 -0.000020516 10 1 -0.000028342 -0.000001985 0.000036661 11 1 -0.000028340 0.000001985 0.000036655 12 1 0.000016242 0.000001432 -0.000020517 13 1 0.000048196 0.000005026 -0.000070629 14 1 0.000048189 -0.000005025 -0.000070618 15 16 -0.000793253 -0.000000020 0.001440341 16 8 -0.001047084 0.000000007 0.000905991 17 8 -0.000147934 0.000000014 0.000333984 18 1 0.000043384 -0.000002580 -0.000071267 19 1 0.000043377 0.000002581 -0.000071258 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440341 RMS 0.000358203 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 = 0.004380697 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.83953 # 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 0.782441 -0.744237 -0.807134 2 6 0 0.782441 0.744237 -0.807134 3 6 0 1.891132 1.416539 -0.108139 4 6 0 2.879407 0.729102 0.495561 5 6 0 2.879407 -0.729101 0.495561 6 6 0 1.891133 -1.416539 -0.108138 7 6 0 -0.176537 -1.472507 -1.404569 8 6 0 -0.176538 1.472505 -1.404570 9 1 0 1.874120 2.506708 -0.108870 10 1 0 3.701972 1.229169 1.005353 11 1 0 3.701973 -1.229167 1.005353 12 1 0 1.874121 -2.506708 -0.108868 13 1 0 -1.001264 -1.051298 -1.963045 14 1 0 -1.001264 1.051296 -1.963046 15 16 0 -1.965397 0.000000 0.617940 16 8 0 -1.544431 0.000001 1.957301 17 8 0 -3.147035 0.000000 -0.144226 18 1 0 -0.187764 2.553098 -1.401145 19 1 0 -0.187763 -2.553100 -1.401143 --------------------------------------------------------------------- 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 3.183605 3.183605 4.172121 4.900887 4.900887 16 O 3.689217 3.689217 4.251555 4.715783 4.715784 17 O 4.053901 4.053901 5.233642 6.104008 6.104008 18 H 3.488061 2.136850 2.699155 4.041286 4.876255 19 H 2.136850 3.488061 4.663872 4.876255 4.041286 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 3.718067 5.564482 15 S 4.172121 3.075522 3.075522 4.642600 5.812058 16 O 4.251555 3.916833 3.916832 4.715838 5.471910 17 O 5.233643 3.546914 3.546913 5.612203 7.052750 18 H 4.663872 4.025622 1.080657 2.433822 4.761729 19 H 2.699155 1.080657 4.025622 5.614533 5.935218 11 12 13 14 15 11 H 0.000000 12 H 2.492918 0.000000 13 H 5.564482 3.718067 0.000000 14 H 6.011018 4.936112 2.102594 0.000000 15 S 5.812059 4.642600 2.948943 2.948942 0.000000 16 O 5.471911 4.715840 4.095043 4.095042 1.403959 17 O 7.052750 5.612205 3.002943 3.002941 1.406116 18 H 5.935218 5.614533 3.737537 1.798034 3.708773 19 H 4.761729 2.433822 1.798034 3.737537 3.708773 16 17 18 19 16 O 0.000000 17 O 2.642869 0.000000 18 H 4.431479 4.105538 0.000000 19 H 4.431481 4.105539 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): 1.6329709 0.6209514 0.6170347 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7560443485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.107996731436E-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=1.48D-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= 54 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 0.000324232 -0.000005055 -0.000452889 2 6 0.000324217 0.000005057 -0.000452860 3 6 0.000151568 -0.000011036 -0.000164431 4 6 -0.000082138 0.000009143 0.000169732 5 6 -0.000082151 -0.000009142 0.000169757 6 6 0.000151580 0.000011034 -0.000164456 7 6 0.000472819 0.000018267 -0.000695112 8 6 0.000472826 -0.000018266 -0.000695126 9 1 0.000015002 -0.000001358 -0.000018696 10 1 -0.000026065 -0.000001879 0.000032818 11 1 -0.000026069 0.000001879 0.000032828 12 1 0.000015001 0.000001358 -0.000018696 13 1 0.000046234 0.000004093 -0.000067055 14 1 0.000046246 -0.000004094 -0.000067073 15 16 -0.000757367 0.000000009 0.001368143 16 8 -0.001001518 0.000000001 0.000855651 17 8 -0.000126366 -0.000000009 0.000299250 18 1 0.000040969 -0.000002157 -0.000065886 19 1 0.000040980 0.000002157 -0.000065900 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368143 RMS 0.000338271 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 = 0.004437574 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.08384 # 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 0.787873 -0.744236 -0.814790 2 6 0 0.787873 0.744235 -0.814790 3 6 0 1.893529 1.416550 -0.110992 4 6 0 2.878254 0.729110 0.498464 5 6 0 2.878254 -0.729109 0.498465 6 6 0 1.893530 -1.416550 -0.110991 7 6 0 -0.168571 -1.472284 -1.416414 8 6 0 -0.168572 1.472282 -1.416415 9 1 0 1.877018 2.506721 -0.112625 10 1 0 3.698103 1.229156 1.012622 11 1 0 3.698104 -1.229155 1.012623 12 1 0 1.877019 -2.506721 -0.112624 13 1 0 -0.992131 -1.050278 -1.975968 14 1 0 -0.992131 1.050276 -1.975970 15 16 0 -1.970247 0.000000 0.626574 16 8 0 -1.557164 0.000001 1.968431 17 8 0 -3.148642 0.000000 -0.140583 18 1 0 -0.179559 2.552828 -1.414337 19 1 0 -0.179558 -2.552830 -1.414336 --------------------------------------------------------------------- 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 3.470450 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 4.229707 4.926349 4.604981 14 H 2.781551 2.147187 3.455335 4.604981 4.926349 15 S 3.199788 3.199788 4.180835 4.904689 4.904689 16 O 3.714756 3.714755 4.270585 4.729200 4.729201 17 O 4.062584 4.062584 5.237459 6.104380 6.104380 18 H 3.487982 2.136912 2.699543 4.041655 4.876489 19 H 2.136912 3.487982 4.663945 4.876489 4.041655 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 3.455335 1.081407 2.711948 4.935211 6.010474 14 H 4.229707 2.711948 1.081407 3.718239 5.564349 15 S 4.180836 3.096361 3.096361 4.650969 5.812921 16 O 4.270586 3.943728 3.943727 4.733714 5.481079 17 O 5.237460 3.560363 3.560362 5.616199 7.051143 18 H 4.663945 4.025127 1.080604 2.434356 4.762196 19 H 2.699543 1.080604 4.025127 5.614536 5.935470 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 5.812921 4.650970 2.972040 2.972041 0.000000 16 O 5.481080 4.733716 4.120757 4.120757 1.404001 17 O 7.051144 5.616200 3.020308 3.020308 1.406110 18 H 5.935470 5.614536 3.736052 1.798157 3.726770 19 H 4.762196 2.434356 1.798157 3.736051 3.726771 16 17 18 19 16 O 0.000000 17 O 2.642110 0.000000 18 H 4.456214 4.117624 0.000000 19 H 4.456216 4.117626 5.105659 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223839 0.6179590 0.6156232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4545311954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.109507676505E-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=1.48D-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= 54 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 0.000305634 -0.000005097 -0.000423834 2 6 0.000305642 0.000005095 -0.000423854 3 6 0.000142322 -0.000010702 -0.000153630 4 6 -0.000072815 0.000008471 0.000149972 5 6 -0.000072808 -0.000008473 0.000149956 6 6 0.000142323 0.000010703 -0.000153620 7 6 0.000448846 0.000015851 -0.000651525 8 6 0.000448842 -0.000015854 -0.000651515 9 1 0.000013894 -0.000001279 -0.000017091 10 1 -0.000023973 -0.000001770 0.000029461 11 1 -0.000023971 0.000001771 0.000029455 12 1 0.000013895 0.000001279 -0.000017091 13 1 0.000044516 0.000003337 -0.000063792 14 1 0.000044509 -0.000003336 -0.000063781 15 16 -0.000726208 -0.000000004 0.001303637 16 8 -0.000960914 0.000000003 0.000810490 17 8 -0.000107416 0.000000003 0.000269197 18 1 0.000038845 -0.000001817 -0.000061222 19 1 0.000038838 0.000001818 -0.000061214 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303637 RMS 0.000320631 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 = 0.004476440 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.32814 # 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 0.793297 -0.744233 -0.822368 2 6 0 0.793297 0.744232 -0.822369 3 6 0 1.895919 1.416558 -0.113811 4 6 0 2.877186 0.729117 0.501184 5 6 0 2.877186 -0.729116 0.501184 6 6 0 1.895920 -1.416557 -0.113810 7 6 0 -0.160577 -1.472092 -1.428168 8 6 0 -0.160578 1.472090 -1.428170 9 1 0 1.879866 2.506730 -0.116256 10 1 0 3.694373 1.229145 1.019571 11 1 0 3.694374 -1.229143 1.019571 12 1 0 1.879867 -2.506729 -0.116254 13 1 0 -0.982871 -1.049369 -1.989004 14 1 0 -0.982872 1.049366 -1.989005 15 16 0 -1.975161 0.000000 0.635274 16 8 0 -1.570082 0.000001 1.979608 17 8 0 -3.150111 0.000000 -0.137133 18 1 0 -0.171335 2.552592 -1.427314 19 1 0 -0.171334 -2.552593 -1.427312 --------------------------------------------------------------------- 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 3.216048 3.216048 4.189633 4.908652 4.908652 16 O 3.740390 3.740390 4.289778 4.742947 4.742947 17 O 4.071105 4.071105 5.241144 6.104700 6.104700 18 H 3.487912 2.136969 2.699890 4.041985 4.876699 19 H 2.136969 3.487912 4.664009 4.876699 4.041985 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 3.718381 5.564213 15 S 4.189633 3.117301 3.117300 4.659369 5.813957 16 O 4.289779 3.970731 3.970730 4.751681 5.490624 17 O 5.241145 3.573673 3.573672 5.620035 7.049519 18 H 4.664009 4.024698 1.080556 2.434831 4.762610 19 H 2.699890 1.080556 4.024698 5.614538 5.935694 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 5.813957 4.659370 2.995438 2.995438 0.000000 16 O 5.490625 4.751683 4.146791 4.146790 1.404037 17 O 7.049519 5.620036 3.037685 3.037684 1.406101 18 H 5.935694 5.614538 3.734729 1.798270 3.744834 19 H 4.762610 2.434831 1.798270 3.734729 3.744835 16 17 18 19 16 O 0.000000 17 O 2.641416 0.000000 18 H 4.480996 4.129576 0.000000 19 H 4.480998 4.129577 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): 1.6119670 0.6149657 0.6141798 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1541913662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.110938121094E-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=2.54D-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= 54 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 0.000289143 -0.000005132 -0.000398129 2 6 0.000289130 0.000005133 -0.000398105 3 6 0.000134242 -0.000010325 -0.000144243 4 6 -0.000064393 0.000007865 0.000132716 5 6 -0.000064399 -0.000007864 0.000132728 6 6 0.000134248 0.000010324 -0.000144259 7 6 0.000427517 0.000013962 -0.000612904 8 6 0.000427523 -0.000013962 -0.000612916 9 1 0.000012917 -0.000001202 -0.000015695 10 1 -0.000022080 -0.000001673 0.000026523 11 1 -0.000022083 0.000001673 0.000026529 12 1 0.000012917 0.000001201 -0.000015696 13 1 0.000042959 0.000002719 -0.000060743 14 1 0.000042967 -0.000002721 -0.000060756 15 16 -0.000698643 0.000000016 0.001245708 16 8 -0.000924952 0.000000000 0.000769930 17 8 -0.000090885 -0.000000014 0.000243540 18 1 0.000036932 -0.000001544 -0.000057110 19 1 0.000036939 0.000001543 -0.000057118 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245708 RMS 0.000304999 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 = 0.004509138 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.57244 # 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 0.798715 -0.744229 -0.829871 2 6 0 0.798714 0.744228 -0.829871 3 6 0 1.898304 1.416561 -0.116599 4 6 0 2.876203 0.729124 0.503727 5 6 0 2.876204 -0.729123 0.503727 6 6 0 1.898305 -1.416561 -0.116599 7 6 0 -0.152559 -1.471926 -1.439832 8 6 0 -0.152560 1.471925 -1.439833 9 1 0 1.882668 2.506733 -0.119773 10 1 0 3.690779 1.229134 1.026213 11 1 0 3.690780 -1.229132 1.026214 12 1 0 1.882669 -2.506733 -0.119772 13 1 0 -0.973496 -1.048556 -2.002130 14 1 0 -0.973496 1.048554 -2.002132 15 16 0 -1.980136 0.000000 0.644033 16 8 0 -1.583182 0.000001 1.990822 17 8 0 -3.151449 0.000000 -0.133858 18 1 0 -0.163095 2.552383 -1.440086 19 1 0 -0.163094 -2.552385 -1.440085 --------------------------------------------------------------------- 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 4.925409 4.604514 14 H 2.780107 2.146518 3.455126 4.604514 4.925409 15 S 3.232380 3.232380 4.198513 4.912773 4.912773 16 O 3.766114 3.766114 4.309131 4.757014 4.757015 17 O 4.079473 4.079473 5.244707 6.104976 6.104976 18 H 3.487850 2.137023 2.700199 4.042279 4.876888 19 H 2.137023 3.487850 4.664066 4.876887 4.042279 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 2.637335 4.659875 5.013467 4.305722 13 H 3.455126 1.081369 2.709786 4.933662 6.009509 14 H 4.228388 2.709786 1.081369 3.718499 5.564076 15 S 4.198513 3.138328 3.138327 4.667801 5.815162 16 O 4.309133 3.997829 3.997829 4.769741 5.500536 17 O 5.244708 3.586847 3.586847 5.623721 7.047881 18 H 4.664066 4.024323 1.080510 2.435253 4.762979 19 H 2.700199 1.080510 4.024323 5.614539 5.935895 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 5.815163 4.667802 3.019102 3.019102 0.000000 16 O 5.500537 4.769743 4.173111 4.173111 1.404070 17 O 7.047881 5.623723 3.055059 3.055060 1.406090 18 H 5.935895 5.614539 3.733551 1.798374 3.762958 19 H 4.762979 2.435253 1.798374 3.733551 3.762959 16 17 18 19 16 O 0.000000 17 O 2.640782 0.000000 18 H 4.505822 4.141394 0.000000 19 H 4.505823 4.141396 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): 1.6017261 0.6127042 0.6119721 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8551338241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.112297306691E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 54 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 0.000274576 -0.000005167 -0.000375411 2 6 0.000274596 0.000005166 -0.000375449 3 6 0.000127175 -0.000009940 -0.000136150 4 6 -0.000056903 0.000007290 0.000117765 5 6 -0.000056892 -0.000007291 0.000117745 6 6 0.000127167 0.000009941 -0.000136129 7 6 0.000408427 0.000012467 -0.000578572 8 6 0.000408415 -0.000012470 -0.000578553 9 1 0.000012075 -0.000001131 -0.000014507 10 1 -0.000020399 -0.000001579 0.000023998 11 1 -0.000020394 0.000001579 0.000023989 12 1 0.000012074 0.000001131 -0.000014504 13 1 0.000041572 0.000002222 -0.000057944 14 1 0.000041560 -0.000002220 -0.000057925 15 16 -0.000673926 -0.000000017 0.001193496 16 8 -0.000893085 0.000000004 0.000733406 17 8 -0.000076506 0.000000014 0.000221784 18 1 0.000035240 -0.000001322 -0.000053526 19 1 0.000035229 0.000001322 -0.000053514 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193496 RMS 0.000291105 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 = 0.004542258 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.81674 # 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 0.804127 -0.744224 -0.837300 2 6 0 0.804127 0.744223 -0.837301 3 6 0 1.900688 1.416562 -0.119364 4 6 0 2.875302 0.729129 0.506105 5 6 0 2.875303 -0.729128 0.506105 6 6 0 1.900689 -1.416562 -0.119363 7 6 0 -0.144521 -1.471784 -1.451404 8 6 0 -0.144521 1.471782 -1.451405 9 1 0 1.885431 2.506734 -0.123191 10 1 0 3.687316 1.229123 1.032569 11 1 0 3.687317 -1.229122 1.032569 12 1 0 1.885432 -2.506734 -0.123189 13 1 0 -0.964016 -1.047829 -2.015328 14 1 0 -0.964017 1.047826 -2.015328 15 16 0 -1.985169 0.000000 0.652843 16 8 0 -1.596459 0.000001 2.002065 17 8 0 -3.152665 0.000000 -0.130743 18 1 0 -0.154845 2.552199 -1.452664 19 1 0 -0.154844 -2.552201 -1.452662 --------------------------------------------------------------------- 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 3.499700 3.923328 3.441898 2.129727 13 H 2.146219 2.779483 4.227817 4.924995 4.604299 14 H 2.779483 2.146219 3.455023 4.604299 4.924995 15 S 3.248779 3.248780 4.207474 4.917046 4.917046 16 O 3.791923 3.791923 4.328643 4.771392 4.771392 17 O 4.087700 4.087700 5.248157 6.105210 6.105211 18 H 3.487794 2.137072 2.700477 4.042543 4.877057 19 H 2.137072 3.487794 4.664116 4.877057 4.042543 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 4.227817 2.708878 1.081352 3.718595 5.563941 15 S 4.207474 3.159428 3.159428 4.676269 5.816530 16 O 4.328643 4.025013 4.025011 4.787900 5.510803 17 O 5.248158 3.599892 3.599891 5.627271 7.046231 18 H 4.664116 4.023996 1.080467 2.435629 4.763308 19 H 2.700477 1.080467 4.023996 5.614538 5.936074 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 5.816530 4.676269 3.042998 3.042997 0.000000 16 O 5.510803 4.787901 4.199688 4.199687 1.404100 17 O 7.046232 5.627272 3.072424 3.072423 1.406077 18 H 5.936074 5.614538 3.732499 1.798469 3.781133 19 H 4.763308 2.435629 1.798469 3.732499 3.781133 16 17 18 19 16 O 0.000000 17 O 2.640198 0.000000 18 H 4.530686 4.153085 0.000000 19 H 4.530688 4.153087 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): 1.5916656 0.6111966 0.6089789 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5574672241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.113593223581E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 54 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 0.000261702 -0.000005189 -0.000355392 2 6 0.000261682 0.000005189 -0.000355354 3 6 0.000121047 -0.000009569 -0.000129140 4 6 -0.000050326 0.000006805 0.000104787 5 6 -0.000050338 -0.000006803 0.000104811 6 6 0.000121053 0.000009568 -0.000129162 7 6 0.000391259 0.000011296 -0.000547910 8 6 0.000391268 -0.000011294 -0.000547928 9 1 0.000011347 -0.000001067 -0.000013495 10 1 -0.000018907 -0.000001497 0.000021795 11 1 -0.000018910 0.000001496 0.000021803 12 1 0.000011348 0.000001067 -0.000013499 13 1 0.000040283 0.000001815 -0.000055307 14 1 0.000040295 -0.000001818 -0.000055327 15 16 -0.000651452 0.000000012 0.001146209 16 8 -0.000864768 0.000000002 0.000700341 17 8 -0.000063976 -0.000000014 0.000203445 18 1 0.000033690 -0.000001145 -0.000050331 19 1 0.000033702 0.000001144 -0.000050345 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146209 RMS 0.000278700 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 = 0.004590063 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.06105 # 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 0.809536 -0.744218 -0.844662 2 6 0 0.809536 0.744217 -0.844662 3 6 0 1.903073 1.416561 -0.122109 4 6 0 2.874479 0.729134 0.508329 5 6 0 2.874479 -0.729133 0.508329 6 6 0 1.903074 -1.416561 -0.122109 7 6 0 -0.136466 -1.471660 -1.462883 8 6 0 -0.136467 1.471658 -1.462884 9 1 0 1.888162 2.506731 -0.126523 10 1 0 3.683975 1.229114 1.038658 11 1 0 3.683975 -1.229112 1.038659 12 1 0 1.888163 -2.506731 -0.126522 13 1 0 -0.954446 -1.047175 -2.028576 14 1 0 -0.954445 1.047173 -2.028578 15 16 0 -1.990253 0.000000 0.661696 16 8 0 -1.609912 0.000001 2.013330 17 8 0 -3.153766 0.000000 -0.127769 18 1 0 -0.146589 2.552036 -1.465055 19 1 0 -0.146587 -2.552037 -1.465053 --------------------------------------------------------------------- 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 4.604097 14 H 2.778915 2.145942 3.454921 4.604097 4.924614 15 S 3.265241 3.265240 4.216513 4.921461 4.921461 16 O 3.817815 3.817814 4.348310 4.786065 4.786066 17 O 4.095798 4.095797 5.251504 6.105407 6.105407 18 H 3.487743 2.137117 2.700726 4.042779 4.877209 19 H 2.137117 3.487743 4.664159 4.877209 4.042779 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 2.637491 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 2.708066 4.932390 6.008690 14 H 4.227295 2.708066 1.081336 3.718674 5.563810 15 S 4.216514 3.180589 3.180589 4.684772 5.818048 16 O 4.348312 4.052269 4.052268 4.806161 5.521407 17 O 5.251505 3.612812 3.612811 5.630696 7.044570 18 H 4.664159 4.023709 1.080427 2.435966 4.763603 19 H 2.700726 1.080427 4.023709 5.614536 5.936235 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 5.818048 4.684774 3.067089 3.067090 0.000000 16 O 5.521408 4.806163 4.226490 4.226490 1.404127 17 O 7.044571 5.630697 3.089766 3.089766 1.406065 18 H 5.936235 5.614536 3.731556 1.798556 3.799349 19 H 4.763603 2.435966 1.798556 3.731556 3.799350 16 17 18 19 16 O 0.000000 17 O 2.639657 0.000000 18 H 4.555585 4.164653 0.000000 19 H 4.555587 4.164655 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): 1.5817886 0.6096575 0.6059873 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2612975973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.114832673237E-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= 54 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 0.000250251 -0.000005189 -0.000337563 2 6 0.000250271 0.000005187 -0.000337597 3 6 0.000115719 -0.000009215 -0.000123160 4 6 -0.000044636 0.000006363 0.000093610 5 6 -0.000044623 -0.000006365 0.000093584 6 6 0.000115714 0.000009216 -0.000123136 7 6 0.000375712 0.000010367 -0.000520423 8 6 0.000375703 -0.000010370 -0.000520405 9 1 0.000010724 -0.000001013 -0.000012643 10 1 -0.000017605 -0.000001420 0.000019900 11 1 -0.000017602 0.000001420 0.000019893 12 1 0.000010724 0.000001013 -0.000012640 13 1 0.000039116 0.000001488 -0.000052884 14 1 0.000039103 -0.000001485 -0.000052862 15 16 -0.000630752 -0.000000018 0.001103152 16 8 -0.000839408 0.000000004 0.000670211 17 8 -0.000053015 0.000000016 0.000187986 18 1 0.000032308 -0.000001000 -0.000047518 19 1 0.000032297 0.000001000 -0.000047504 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103152 RMS 0.000267550 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 = 0.004653625 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30535 # 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 0.814945 -0.744211 -0.851961 2 6 0 0.814944 0.744210 -0.851962 3 6 0 1.905463 1.416558 -0.124842 4 6 0 2.873727 0.729138 0.510411 5 6 0 2.873728 -0.729137 0.510411 6 6 0 1.905463 -1.416557 -0.124841 7 6 0 -0.128399 -1.471552 -1.474269 8 6 0 -0.128400 1.471550 -1.474270 9 1 0 1.890868 2.506727 -0.129786 10 1 0 3.680745 1.229105 1.044504 11 1 0 3.680746 -1.229103 1.044505 12 1 0 1.890869 -2.506726 -0.129784 13 1 0 -0.944794 -1.046586 -2.041857 14 1 0 -0.944795 1.046583 -2.041857 15 16 0 -1.995382 0.000000 0.670587 16 8 0 -1.623534 0.000002 2.024609 17 8 0 -3.154759 0.000000 -0.124918 18 1 0 -0.138331 2.551890 -1.477270 19 1 0 -0.138330 -2.551891 -1.477268 --------------------------------------------------------------------- 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 2.487321 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 3.281758 3.281758 4.225628 4.926005 4.926005 16 O 3.843786 3.843785 4.368134 4.801021 4.801021 17 O 4.103777 4.103776 5.254757 6.105565 6.105566 18 H 3.487696 2.137159 2.700950 4.042993 4.877346 19 H 2.137160 3.487696 4.664197 4.877347 4.042993 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 4.225628 3.201796 3.201795 4.693316 5.819702 16 O 4.368135 4.079589 4.079588 4.824532 5.532331 17 O 5.254758 3.625612 3.625611 5.634008 7.042894 18 H 4.664197 4.023455 1.080389 2.436267 4.763869 19 H 2.700951 1.080389 4.023455 5.614532 5.936380 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 2.093169 0.000000 15 S 5.819702 4.693316 3.091347 3.091346 0.000000 16 O 5.532332 4.824534 4.253490 4.253489 1.404154 17 O 7.042895 5.634009 3.107079 3.107077 1.406052 18 H 5.936380 5.614532 3.730706 1.798636 3.817600 19 H 4.763869 2.436268 1.798636 3.730706 3.817600 16 17 18 19 16 O 0.000000 17 O 2.639151 0.000000 18 H 4.580515 4.176102 0.000000 19 H 4.580517 4.176104 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): 1.5720971 0.6080876 0.6029984 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9667263468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.116021354034E-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=6.38D-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= 54 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 0.000240036 -0.000005179 -0.000321713 2 6 0.000240018 0.000005179 -0.000321681 3 6 0.000111051 -0.000008892 -0.000117920 4 6 -0.000039705 0.000006006 0.000083855 5 6 -0.000039715 -0.000006004 0.000083877 6 6 0.000111056 0.000008891 -0.000117943 7 6 0.000361492 0.000009634 -0.000495537 8 6 0.000361499 -0.000009632 -0.000495552 9 1 0.000010186 -0.000000965 -0.000011916 10 1 -0.000016460 -0.000001357 0.000018236 11 1 -0.000016463 0.000001356 0.000018242 12 1 0.000010187 0.000000965 -0.000011919 13 1 0.000037997 0.000001221 -0.000050573 14 1 0.000038011 -0.000001224 -0.000050595 15 16 -0.000611448 0.000000013 0.001063683 16 8 -0.000816451 0.000000001 0.000642520 17 8 -0.000043337 -0.000000013 0.000174899 18 1 0.000031018 -0.000000885 -0.000044976 19 1 0.000031029 0.000000885 -0.000044988 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063683 RMS 0.000257441 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 = 0.004738492 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54965 # 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 0.820354 -0.744203 -0.859203 2 6 0 0.820354 0.744202 -0.859204 3 6 0 1.907859 1.416553 -0.127566 4 6 0 2.873041 0.729142 0.512362 5 6 0 2.873042 -0.729141 0.512362 6 6 0 1.907860 -1.416552 -0.127566 7 6 0 -0.120323 -1.471456 -1.485563 8 6 0 -0.120324 1.471454 -1.485565 9 1 0 1.893555 2.506720 -0.132992 10 1 0 3.677617 1.229097 1.050128 11 1 0 3.677618 -1.229095 1.050128 12 1 0 1.893557 -2.506720 -0.132992 13 1 0 -0.935077 -1.046051 -2.055151 14 1 0 -0.935076 1.046048 -2.055153 15 16 0 -2.000550 0.000000 0.679508 16 8 0 -1.637324 0.000002 2.035897 17 8 0 -3.155648 0.000000 -0.122176 18 1 0 -0.130076 2.551758 -1.489317 19 1 0 -0.130075 -2.551760 -1.489315 --------------------------------------------------------------------- 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 2.145447 2.777918 4.226379 4.923941 4.603729 14 H 2.777918 2.145447 3.454728 4.603729 4.923941 15 S 3.298328 3.298328 4.234814 4.930667 4.930667 16 O 3.869835 3.869834 4.388110 4.816243 4.816243 17 O 4.111647 4.111647 5.257923 6.105685 6.105685 18 H 3.487652 2.137199 2.701154 4.043187 4.877472 19 H 2.137199 3.487652 4.664229 4.877472 4.043187 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 4.931332 6.007994 14 H 4.226379 2.706674 1.081306 3.718793 5.563561 15 S 4.234815 3.223037 3.223037 4.701899 5.821479 16 O 4.388111 4.106965 4.106964 4.843018 5.543556 17 O 5.257924 3.638297 3.638297 5.637217 7.041199 18 H 4.664229 4.023227 1.080354 2.436540 4.764109 19 H 2.701154 1.080354 4.023227 5.614526 5.936511 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 5.821479 4.701900 3.115737 3.115738 0.000000 16 O 5.543556 4.843020 4.280660 4.280660 1.404180 17 O 7.041200 5.637219 3.124349 3.124349 1.406041 18 H 5.936511 5.614526 3.729936 1.798710 3.835876 19 H 4.764109 2.436540 1.798710 3.729936 3.835877 16 17 18 19 16 O 0.000000 17 O 2.638671 0.000000 18 H 4.605473 4.187437 0.000000 19 H 4.605475 4.187439 5.103518 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625919 0.6064879 0.6000133 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6738517553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.117163941958E-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= 54 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 0.000230785 -0.000005151 -0.000307367 2 6 0.000230804 0.000005150 -0.000307399 3 6 0.000106918 -0.000008597 -0.000113387 4 6 -0.000035472 0.000005678 0.000075392 5 6 -0.000035462 -0.000005681 0.000075370 6 6 0.000106914 0.000008598 -0.000113365 7 6 0.000348357 0.000009047 -0.000472864 8 6 0.000348348 -0.000009050 -0.000472847 9 1 0.000009719 -0.000000924 -0.000011302 10 1 -0.000015465 -0.000001296 0.000016787 11 1 -0.000015462 0.000001297 0.000016781 12 1 0.000009718 0.000000925 -0.000011298 13 1 0.000036961 0.000001009 -0.000048442 14 1 0.000036948 -0.000001006 -0.000048420 15 16 -0.000593200 -0.000000022 0.001027182 16 8 -0.000795396 0.000000006 0.000616830 17 8 -0.000034692 0.000000017 0.000163737 18 1 0.000029843 -0.000000792 -0.000042700 19 1 0.000029832 0.000000792 -0.000042687 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027182 RMS 0.000248177 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 = 0.004843385 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.79396 # 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 0.825766 -0.744194 -0.866393 2 6 0 0.825765 0.744193 -0.866394 3 6 0 1.910264 1.416546 -0.130289 4 6 0 2.872414 0.729145 0.514193 5 6 0 2.872415 -0.729144 0.514194 6 6 0 1.910265 -1.416546 -0.130287 7 6 0 -0.112242 -1.471370 -1.496767 8 6 0 -0.112242 1.471368 -1.496768 9 1 0 1.896231 2.506712 -0.136156 10 1 0 3.674579 1.229089 1.055548 11 1 0 3.674580 -1.229087 1.055549 12 1 0 1.896232 -2.506711 -0.136154 13 1 0 -0.925300 -1.045563 -2.068447 14 1 0 -0.925302 1.045560 -2.068447 15 16 0 -2.005751 0.000000 0.688457 16 8 0 -1.651276 0.000002 2.047187 17 8 0 -3.156439 0.000001 -0.119528 18 1 0 -0.121828 2.551638 -1.501204 19 1 0 -0.121827 -2.551640 -1.501203 --------------------------------------------------------------------- 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 3.314946 3.314946 4.244069 4.935435 4.935435 16 O 3.895961 3.895960 4.408238 4.831717 4.831718 17 O 4.119416 4.119416 5.261007 6.105762 6.105762 18 H 3.487610 2.137235 2.701340 4.043364 4.877586 19 H 2.137235 3.487610 4.664257 4.877586 4.043364 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 4.244069 3.244304 3.244304 4.710526 5.823364 16 O 4.408239 4.134388 4.134387 4.861624 5.555064 17 O 5.261008 3.650871 3.650869 5.640332 7.039480 18 H 4.664257 4.023022 1.080321 2.436788 4.764328 19 H 2.701340 1.080321 4.023022 5.614519 5.936630 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 5.823364 4.710526 3.140237 3.140236 0.000000 16 O 5.555065 4.861625 4.307979 4.307977 1.404208 17 O 7.039480 5.640334 3.141571 3.141569 1.406031 18 H 5.936630 5.614519 3.729234 1.798778 3.854172 19 H 4.764328 2.436788 1.798778 3.729234 3.854172 16 17 18 19 16 O 0.000000 17 O 2.638213 0.000000 18 H 4.630458 4.198661 0.000000 19 H 4.630459 4.198662 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): 1.5532731 0.6048594 0.5970333 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3827649723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.118264208677E-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= 54 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 0.000222331 -0.000005124 -0.000294345 2 6 0.000222312 0.000005125 -0.000294311 3 6 0.000103216 -0.000008328 -0.000109318 4 6 -0.000031819 0.000005421 0.000067897 5 6 -0.000031829 -0.000005419 0.000067919 6 6 0.000103220 0.000008327 -0.000109338 7 6 0.000336067 0.000008584 -0.000451935 8 6 0.000336075 -0.000008581 -0.000451953 9 1 0.000009313 -0.000000889 -0.000010767 10 1 -0.000014583 -0.000001246 0.000015492 11 1 -0.000014585 0.000001246 0.000015497 12 1 0.000009314 0.000000889 -0.000010771 13 1 0.000035932 0.000000830 -0.000046372 14 1 0.000035944 -0.000000834 -0.000046393 15 16 -0.000575715 0.000000006 0.000993093 16 8 -0.000775807 0.000000005 0.000592728 17 8 -0.000026849 -0.000000010 0.000154104 18 1 0.000028725 -0.000000719 -0.000040607 19 1 0.000028737 0.000000718 -0.000040620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993093 RMS 0.000239586 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 = 0.004971806 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03826 # 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 0.831181 -0.744184 -0.873536 2 6 0 0.831180 0.744183 -0.873537 3 6 0 1.912679 1.416539 -0.133012 4 6 0 2.871841 0.729147 0.515914 5 6 0 2.871841 -0.729146 0.515914 6 6 0 1.912680 -1.416539 -0.133012 7 6 0 -0.104158 -1.471292 -1.507880 8 6 0 -0.104159 1.471290 -1.507881 9 1 0 1.898898 2.506702 -0.139287 10 1 0 3.671622 1.229081 1.060784 11 1 0 3.671622 -1.229079 1.060784 12 1 0 1.898900 -2.506702 -0.139287 13 1 0 -0.915479 -1.045114 -2.081725 14 1 0 -0.915479 1.045111 -2.081727 15 16 0 -2.010979 0.000000 0.697428 16 8 0 -1.665389 0.000002 2.058475 17 8 0 -3.157133 0.000000 -0.116964 18 1 0 -0.113589 2.551527 -1.512941 19 1 0 -0.113588 -2.551529 -1.512940 --------------------------------------------------------------------- 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 3.331608 3.331608 4.253388 4.940297 4.940298 16 O 3.922163 3.922162 4.428517 4.847432 4.847433 17 O 4.127088 4.127088 5.264013 6.105794 6.105794 18 H 3.487570 2.137269 2.701511 4.043528 4.877691 19 H 2.137269 3.487570 4.664281 4.877691 4.043528 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 4.253389 3.265586 3.265586 4.719194 5.825343 16 O 4.428518 4.161854 4.161853 4.880353 5.566840 17 O 5.264014 3.663332 3.663331 5.643359 7.037728 18 H 4.664281 4.022833 1.080290 2.437015 4.764530 19 H 2.701511 1.080290 4.022833 5.614510 5.936739 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 5.825344 4.719195 3.164818 3.164819 0.000000 16 O 5.566841 4.880356 4.335422 4.335422 1.404237 17 O 7.037729 5.643361 3.158727 3.158728 1.406024 18 H 5.936740 5.614510 3.728588 1.798842 3.872482 19 H 4.764530 2.437015 1.798842 3.728588 3.872482 16 17 18 19 16 O 0.000000 17 O 2.637770 0.000000 18 H 4.655467 4.209774 0.000000 19 H 4.655469 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): 1.5441402 0.6032033 0.5940596 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0935525904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.119325123378E-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 0.000214452 -0.000005071 -0.000282259 2 6 0.000214471 0.000005069 -0.000282293 3 6 0.000099841 -0.000008082 -0.000105701 4 6 -0.000028668 0.000005179 0.000061286 5 6 -0.000028657 -0.000005180 0.000061264 6 6 0.000099838 0.000008082 -0.000105681 7 6 0.000324421 0.000008193 -0.000432445 8 6 0.000324410 -0.000008196 -0.000432425 9 1 0.000008949 -0.000000859 -0.000010306 10 1 -0.000013807 -0.000001202 0.000014343 11 1 -0.000013805 0.000001203 0.000014339 12 1 0.000008948 0.000000859 -0.000010302 13 1 0.000034950 0.000000692 -0.000044441 14 1 0.000034938 -0.000000688 -0.000044421 15 16 -0.000558772 -0.000000019 0.000960922 16 8 -0.000757283 0.000000005 0.000569857 17 8 -0.000019599 0.000000016 0.000145653 18 1 0.000027692 -0.000000659 -0.000038702 19 1 0.000027680 0.000000659 -0.000038689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960922 RMS 0.000231514 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 = 0.005120622 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.28257 # 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 0.836600 -0.744174 -0.880635 2 6 0 0.836600 0.744173 -0.880636 3 6 0 1.915105 1.416531 -0.135743 4 6 0 2.871316 0.729149 0.517532 5 6 0 2.871316 -0.729148 0.517532 6 6 0 1.915106 -1.416531 -0.135741 7 6 0 -0.096075 -1.471219 -1.518904 8 6 0 -0.096076 1.471218 -1.518904 9 1 0 1.901564 2.506692 -0.142398 10 1 0 3.668737 1.229074 1.065848 11 1 0 3.668737 -1.229072 1.065849 12 1 0 1.901565 -2.506692 -0.142396 13 1 0 -0.905621 -1.044699 -2.094976 14 1 0 -0.905622 1.044696 -2.094976 15 16 0 -2.016231 -0.000001 0.706420 16 8 0 -1.679660 0.000002 2.069757 17 8 0 -3.157729 0.000001 -0.114475 18 1 0 -0.105363 2.551424 -1.524534 19 1 0 -0.105362 -2.551426 -1.524533 --------------------------------------------------------------------- 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 2.776692 2.144824 3.454469 4.603262 4.923107 15 S 3.348311 3.348311 4.262769 4.945245 4.945245 16 O 3.948440 3.948440 4.448946 4.863378 4.863378 17 O 4.134666 4.134666 5.266940 6.105774 6.105775 18 H 3.487530 2.137301 2.701670 4.043679 4.877788 19 H 2.137301 3.487530 4.664301 4.877788 4.043679 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 4.659304 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 4.262769 3.286875 3.286875 4.727908 5.827406 16 O 4.448947 4.189358 4.189356 4.899213 5.578871 17 O 5.266941 3.675681 3.675680 5.646302 7.035938 18 H 4.664301 4.022658 1.080261 2.437224 4.764716 19 H 2.701670 1.080261 4.022658 5.614500 5.936840 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 5.827406 4.727908 3.189462 3.189461 0.000000 16 O 5.578872 4.899215 4.362974 4.362972 1.404267 17 O 7.035938 5.646304 3.175811 3.175809 1.406019 18 H 5.936840 5.614500 3.727991 1.798901 3.890802 19 H 4.764716 2.437224 1.798901 3.727991 3.890802 16 17 18 19 16 O 0.000000 17 O 2.637339 0.000000 18 H 4.680502 4.220778 0.000000 19 H 4.680504 4.220780 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): 1.5351925 0.6015205 0.5910933 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8062959772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.120348959454E-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=6.42D-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 0.000207046 -0.000005018 -0.000271002 2 6 0.000207027 0.000005019 -0.000270968 3 6 0.000096709 -0.000007860 -0.000102345 4 6 -0.000025905 0.000004990 0.000055306 5 6 -0.000025915 -0.000004989 0.000055327 6 6 0.000096713 0.000007859 -0.000102365 7 6 0.000313222 0.000007880 -0.000414017 8 6 0.000313232 -0.000007877 -0.000414037 9 1 0.000008619 -0.000000833 -0.000009892 10 1 -0.000013106 -0.000001163 0.000013290 11 1 -0.000013108 0.000001162 0.000013294 12 1 0.000008621 0.000000832 -0.000009897 13 1 0.000033950 0.000000569 -0.000042542 14 1 0.000033962 -0.000000574 -0.000042561 15 16 -0.000542151 0.000000013 0.000930213 16 8 -0.000739500 0.000000001 0.000547918 17 8 -0.000012783 -0.000000013 0.000138092 18 1 0.000026677 -0.000000611 -0.000036902 19 1 0.000026690 0.000000611 -0.000036914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930213 RMS 0.000223833 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 = 0.005292863 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.52687 # 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 0.842024 -0.744163 -0.887694 2 6 0 0.842023 0.744162 -0.887695 3 6 0 1.917543 1.416522 -0.138481 4 6 0 2.870835 0.729151 0.519053 5 6 0 2.870836 -0.729150 0.519054 6 6 0 1.917544 -1.416522 -0.138481 7 6 0 -0.087997 -1.471151 -1.529838 8 6 0 -0.087997 1.471150 -1.529839 9 1 0 1.904230 2.506681 -0.145493 10 1 0 3.665917 1.229067 1.070753 11 1 0 3.665918 -1.229065 1.070754 12 1 0 1.904232 -2.506681 -0.145493 13 1 0 -0.895737 -1.044312 -2.108184 14 1 0 -0.895736 1.044309 -2.108186 15 16 0 -2.021499 0.000000 0.715431 16 8 0 -1.694089 0.000002 2.081031 17 8 0 -3.158227 0.000000 -0.112055 18 1 0 -0.097153 2.551327 -1.535990 19 1 0 -0.097152 -2.551329 -1.535989 --------------------------------------------------------------------- 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 3.365049 3.365049 4.272208 4.950269 4.950269 16 O 3.974793 3.974793 4.469525 4.879546 4.879547 17 O 4.142149 4.142148 5.269789 6.105698 6.105698 18 H 3.487492 2.137331 2.701817 4.043821 4.877878 19 H 2.137331 3.487492 4.664318 4.877878 4.043821 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 4.305648 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 4.272209 3.308165 3.308164 4.736665 5.829542 16 O 4.469527 4.216895 4.216894 4.918207 5.591147 17 O 5.269790 3.687914 3.687913 5.649162 7.034101 18 H 4.664318 4.022494 1.080234 2.437419 4.764890 19 H 2.701817 1.080234 4.022494 5.614488 5.936934 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 5.829543 4.736666 3.214145 3.214146 0.000000 16 O 5.591148 4.918210 4.390613 4.390613 1.404301 17 O 7.034101 5.649164 3.192801 3.192801 1.406016 18 H 5.936934 5.614488 3.727433 1.798957 3.909128 19 H 4.764890 2.437419 1.798957 3.727433 3.909128 16 17 18 19 16 O 0.000000 17 O 2.636916 0.000000 18 H 4.705562 4.231670 0.000000 19 H 4.705564 4.231672 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): 1.5264290 0.5998121 0.5881355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5210724727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.121337398800E-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=6.43D-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 0.000199913 -0.000004963 -0.000260257 2 6 0.000199931 0.000004961 -0.000260290 3 6 0.000093756 -0.000007657 -0.000099242 4 6 -0.000023487 0.000004841 0.000049905 5 6 -0.000023478 -0.000004842 0.000049886 6 6 0.000093754 0.000007657 -0.000099223 7 6 0.000302351 0.000007601 -0.000396454 8 6 0.000302339 -0.000007605 -0.000396432 9 1 0.000008321 -0.000000808 -0.000009530 10 1 -0.000012470 -0.000001127 0.000012328 11 1 -0.000012468 0.000001127 0.000012324 12 1 0.000008320 0.000000809 -0.000009524 13 1 0.000032972 0.000000478 -0.000040742 14 1 0.000032960 -0.000000473 -0.000040723 15 16 -0.000525687 -0.000000022 0.000900576 16 8 -0.000722188 0.000000006 0.000526641 17 8 -0.000006253 0.000000017 0.000131191 18 1 0.000025712 -0.000000574 -0.000035223 19 1 0.000025700 0.000000574 -0.000035211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900576 RMS 0.000216432 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 = 0.005492583 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.77118 # 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 0.847451 -0.744152 -0.894715 2 6 0 0.847451 0.744151 -0.894715 3 6 0 1.919995 1.416513 -0.141233 4 6 0 2.870396 0.729152 0.520483 5 6 0 2.870396 -0.729151 0.520484 6 6 0 1.919996 -1.416513 -0.141232 7 6 0 -0.079925 -1.471087 -1.540683 8 6 0 -0.079926 1.471085 -1.540684 9 1 0 1.906902 2.506670 -0.148584 10 1 0 3.663157 1.229061 1.075509 11 1 0 3.663157 -1.229059 1.075510 12 1 0 1.906903 -2.506669 -0.148582 13 1 0 -0.885834 -1.043948 -2.121341 14 1 0 -0.885835 1.043946 -2.121340 15 16 0 -2.026782 -0.000001 0.724460 16 8 0 -1.708678 0.000002 2.092294 17 8 0 -3.158621 0.000001 -0.109701 18 1 0 -0.088962 2.551235 -1.547314 19 1 0 -0.088960 -2.551237 -1.547312 --------------------------------------------------------------------- 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 3.381820 3.381820 4.281704 4.955363 4.955363 16 O 4.001223 4.001222 4.490258 4.895933 4.895934 17 O 4.149534 4.149533 5.272556 6.105558 6.105558 18 H 3.487453 2.137359 2.701956 4.043954 4.877962 19 H 2.137359 3.487453 4.664332 4.877962 4.043954 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 4.281703 3.329447 3.329447 4.745468 5.831743 16 O 4.490259 4.244462 4.244460 4.937341 5.603664 17 O 5.272557 3.700024 3.700022 5.651940 7.032209 18 H 4.664332 4.022337 1.080208 2.437602 4.765054 19 H 2.701956 1.080208 4.022337 5.614474 5.937021 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 5.831743 4.745468 3.238853 3.238852 0.000000 16 O 5.603664 4.937343 4.418328 4.418326 1.404336 17 O 7.032210 5.651941 3.209687 3.209684 1.406017 18 H 5.937021 5.614474 3.726909 1.799009 3.927456 19 H 4.765054 2.437602 1.799009 3.726909 3.927455 16 17 18 19 16 O 0.000000 17 O 2.636497 0.000000 18 H 4.730647 4.242445 0.000000 19 H 4.730649 4.242447 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): 1.5178491 0.5980792 0.5851872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2379555080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.122291631198E-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 0.000193007 -0.000004895 -0.000249969 2 6 0.000192990 0.000004897 -0.000249937 3 6 0.000090920 -0.000007460 -0.000096270 4 6 -0.000021295 0.000004677 0.000044897 5 6 -0.000021303 -0.000004676 0.000044915 6 6 0.000090923 0.000007460 -0.000096289 7 6 0.000291627 0.000007371 -0.000379462 8 6 0.000291637 -0.000007368 -0.000379481 9 1 0.000008036 -0.000000788 -0.000009183 10 1 -0.000011879 -0.000001094 0.000011426 11 1 -0.000011881 0.000001094 0.000011429 12 1 0.000008039 0.000000788 -0.000009190 13 1 0.000031957 0.000000389 -0.000038946 14 1 0.000031968 -0.000000394 -0.000038964 15 16 -0.000509284 0.000000002 0.000871712 16 8 -0.000705119 0.000000004 0.000505764 17 8 0.000000138 -0.000000006 0.000124774 18 1 0.000024753 -0.000000542 -0.000033606 19 1 0.000024766 0.000000541 -0.000033618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871712 RMS 0.000209221 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 = 0.005718189 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.01548 # 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 0.852882 -0.744140 -0.901698 2 6 0 0.852882 0.744139 -0.901698 3 6 0 1.922461 1.416504 -0.143999 4 6 0 2.869994 0.729154 0.521825 5 6 0 2.869995 -0.729153 0.521825 6 6 0 1.922462 -1.416503 -0.143999 7 6 0 -0.071865 -1.471024 -1.551437 8 6 0 -0.071866 1.471023 -1.551439 9 1 0 1.909579 2.506658 -0.151674 10 1 0 3.660453 1.229054 1.080122 11 1 0 3.660454 -1.229052 1.080122 12 1 0 1.909582 -2.506658 -0.151673 13 1 0 -0.875924 -1.043605 -2.134431 14 1 0 -0.875924 1.043602 -2.134433 15 16 0 -2.032074 -0.000001 0.733506 16 8 0 -1.723428 0.000002 2.103545 17 8 0 -3.158908 0.000000 -0.107411 18 1 0 -0.080791 2.551146 -1.558510 19 1 0 -0.080790 -2.551148 -1.558509 --------------------------------------------------------------------- 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 3.398619 3.398619 4.291252 4.960519 4.960520 16 O 4.027729 4.027728 4.511145 4.912537 4.912538 17 O 4.156814 4.156813 5.275237 6.105347 6.105348 18 H 3.487414 2.137386 2.702087 4.044080 4.878042 19 H 2.137386 3.487414 4.664344 4.878042 4.044080 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 4.291253 3.350716 3.350716 4.754315 5.834003 16 O 4.511147 4.272057 4.272056 4.956619 5.616417 17 O 5.275239 3.712002 3.712001 5.654631 7.030256 18 H 4.664344 4.022187 1.080184 2.437774 4.765209 19 H 2.702087 1.080184 4.022187 5.614459 5.937103 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 5.834003 4.754317 3.263565 3.263566 0.000000 16 O 5.616418 4.956623 4.446101 4.446101 1.404375 17 O 7.030256 5.654634 3.226444 3.226444 1.406021 18 H 5.937104 5.614459 3.726413 1.799058 3.945782 19 H 4.765209 2.437774 1.799058 3.726413 3.945782 16 17 18 19 16 O 0.000000 17 O 2.636082 0.000000 18 H 4.755758 4.253097 0.000000 19 H 4.755761 4.253099 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): 1.5094519 0.5963226 0.5822495 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9570190030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.123212447282E-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 0.000186180 -0.000004811 -0.000239903 2 6 0.000186194 0.000004808 -0.000239930 3 6 0.000088167 -0.000007271 -0.000093431 4 6 -0.000019310 0.000004536 0.000040269 5 6 -0.000019301 -0.000004537 0.000040250 6 6 0.000088165 0.000007271 -0.000093411 7 6 0.000281001 0.000007143 -0.000362945 8 6 0.000280989 -0.000007147 -0.000362924 9 1 0.000007770 -0.000000767 -0.000008875 10 1 -0.000011325 -0.000001065 0.000010580 11 1 -0.000011323 0.000001065 0.000010578 12 1 0.000007767 0.000000768 -0.000008867 13 1 0.000030941 0.000000325 -0.000037217 14 1 0.000030930 -0.000000319 -0.000037200 15 16 -0.000492789 -0.000000020 0.000843299 16 8 -0.000688104 0.000000005 0.000485193 17 8 0.000006410 0.000000016 0.000118660 18 1 0.000023825 -0.000000515 -0.000032067 19 1 0.000023813 0.000000515 -0.000032058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843299 RMS 0.000202127 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 = 0.005962925 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.25979 # 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 0.858315 -0.744128 -0.908645 2 6 0 0.858315 0.744127 -0.908645 3 6 0 1.924941 1.416494 -0.146783 4 6 0 2.869631 0.729154 0.523080 5 6 0 2.869631 -0.729153 0.523081 6 6 0 1.924942 -1.416494 -0.146782 7 6 0 -0.063820 -1.470964 -1.562101 8 6 0 -0.063821 1.470962 -1.562101 9 1 0 1.912268 2.506646 -0.154770 10 1 0 3.657804 1.229048 1.084596 11 1 0 3.657805 -1.229046 1.084596 12 1 0 1.912269 -2.506646 -0.154767 13 1 0 -0.866014 -1.043279 -2.147448 14 1 0 -0.866016 1.043276 -2.147448 15 16 0 -2.037374 -0.000001 0.742569 16 8 0 -1.738343 0.000002 2.114781 17 8 0 -3.159080 0.000001 -0.105186 18 1 0 -0.072645 2.551060 -1.569581 19 1 0 -0.072644 -2.551062 -1.569580 --------------------------------------------------------------------- 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 3.415442 3.415443 4.300854 4.965736 4.965736 16 O 4.054314 4.054314 4.532193 4.929360 4.929361 17 O 4.163981 4.163980 5.277827 6.105058 6.105059 18 H 3.487376 2.137412 2.702211 4.044201 4.878117 19 H 2.137412 3.487376 4.664354 4.878117 4.044201 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 3.719015 5.562873 15 S 4.300854 3.371965 3.371965 4.763210 5.836317 16 O 4.532194 4.299677 4.299675 4.976051 5.629408 17 O 5.277827 3.723838 3.723836 5.657234 7.028232 18 H 4.664354 4.022041 1.080161 2.437938 4.765357 19 H 2.702211 1.080161 4.022041 5.614443 5.937181 11 12 13 14 15 11 H 0.000000 12 H 2.493026 0.000000 13 H 5.562873 3.719016 0.000000 14 H 6.006206 4.928649 2.086555 0.000000 15 S 5.836317 4.763209 3.288269 3.288268 0.000000 16 O 5.629409 4.976053 4.473923 4.473921 1.404416 17 O 7.028233 5.657236 3.243056 3.243054 1.406028 18 H 5.937181 5.614443 3.725941 1.799105 3.964103 19 H 4.765357 2.437939 1.799105 3.725941 3.964103 16 17 18 19 16 O 0.000000 17 O 2.635668 0.000000 18 H 4.780896 4.263618 0.000000 19 H 4.780899 4.263620 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): 1.5012373 0.5945430 0.5793233 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6783329905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.124100324127E-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 0.000179419 -0.000004739 -0.000230078 2 6 0.000179405 0.000004742 -0.000230050 3 6 0.000085452 -0.000007095 -0.000090603 4 6 -0.000017441 0.000004427 0.000035864 5 6 -0.000017449 -0.000004426 0.000035882 6 6 0.000085454 0.000007095 -0.000090623 7 6 0.000270349 0.000006940 -0.000346677 8 6 0.000270358 -0.000006936 -0.000346694 9 1 0.000007511 -0.000000748 -0.000008565 10 1 -0.000010793 -0.000001036 0.000009770 11 1 -0.000010794 0.000001036 0.000009771 12 1 0.000007514 0.000000748 -0.000008572 13 1 0.000029879 0.000000258 -0.000035476 14 1 0.000029889 -0.000000265 -0.000035491 15 16 -0.000476185 -0.000000001 0.000815170 16 8 -0.000671004 0.000000006 0.000464737 17 8 0.000012676 -0.000000004 0.000112742 18 1 0.000022874 -0.000000494 -0.000030550 19 1 0.000022886 0.000000494 -0.000030557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815170 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 = 0.006243152 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.50409 # 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 0.863749 -0.744115 -0.915555 2 6 0 0.863748 0.744115 -0.915556 3 6 0 1.927437 1.416484 -0.149586 4 6 0 2.869304 0.729155 0.524251 5 6 0 2.869305 -0.729154 0.524251 6 6 0 1.927438 -1.416484 -0.149586 7 6 0 -0.055794 -1.470904 -1.572669 8 6 0 -0.055795 1.470902 -1.572670 9 1 0 1.914967 2.506634 -0.157873 10 1 0 3.655210 1.229041 1.088932 11 1 0 3.655211 -1.229040 1.088932 12 1 0 1.914969 -2.506634 -0.157873 13 1 0 -0.856116 -1.042967 -2.160376 14 1 0 -0.856116 1.042964 -2.160377 15 16 0 -2.042677 -0.000001 0.751650 16 8 0 -1.753429 0.000002 2.126002 17 8 0 -3.159128 0.000001 -0.103030 18 1 0 -0.064527 2.550977 -1.580528 19 1 0 -0.064526 -2.550979 -1.580526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527120 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 2.775099 4.223783 4.922032 4.602658 14 H 2.775098 2.144021 3.454123 4.602658 4.922032 15 S 3.432286 3.432286 4.310505 4.971010 4.971010 16 O 4.080980 4.080979 4.553404 4.946406 4.946407 17 O 4.171024 4.171023 5.280315 6.104682 6.104682 18 H 3.487337 2.137437 2.702330 4.044316 4.878189 19 H 2.137437 3.487337 4.664362 4.878189 4.044316 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 4.310506 3.393187 3.393187 4.772148 5.838683 16 O 4.553407 4.327320 4.327318 4.995640 5.642643 17 O 5.280317 3.735516 3.735515 5.659740 7.026131 18 H 4.664362 4.021898 1.080139 2.438096 4.765498 19 H 2.702330 1.080139 4.021898 5.614426 5.937255 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 5.838683 4.772149 3.312944 3.312946 0.000000 16 O 5.642645 4.995644 4.501776 4.501776 1.404460 17 O 7.026132 5.659743 3.259496 3.259496 1.406037 18 H 5.937255 5.614426 3.725489 1.799150 3.982414 19 H 4.765498 2.438095 1.799150 3.725489 3.982414 16 17 18 19 16 O 0.000000 17 O 2.635256 0.000000 18 H 4.806061 4.273995 0.000000 19 H 4.806064 4.273997 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): 1.4932051 0.5927412 0.5764094 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4019693869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.124955503011E-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= 54 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 0.000172618 -0.000004643 -0.000220282 2 6 0.000172631 0.000004639 -0.000220310 3 6 0.000082760 -0.000006917 -0.000087844 4 6 -0.000015676 0.000004313 0.000031713 5 6 -0.000015668 -0.000004314 0.000031696 6 6 0.000082760 0.000006917 -0.000087827 7 6 0.000259651 0.000006724 -0.000330642 8 6 0.000259640 -0.000006728 -0.000330621 9 1 0.000007261 -0.000000730 -0.000008281 10 1 -0.000010275 -0.000001009 0.000008992 11 1 -0.000010274 0.000001009 0.000008992 12 1 0.000007258 0.000000731 -0.000008275 13 1 0.000028804 0.000000213 -0.000033778 14 1 0.000028795 -0.000000206 -0.000033764 15 16 -0.000459429 -0.000000019 0.000787154 16 8 -0.000653716 0.000000002 0.000444296 17 8 0.000018972 0.000000017 0.000106945 18 1 0.000021950 -0.000000473 -0.000029084 19 1 0.000021938 0.000000474 -0.000029079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787154 RMS 0.000188087 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 = 0.006553413 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.74840 # 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 0.869180 -0.744103 -0.922428 2 6 0 0.869180 0.744102 -0.922428 3 6 0 1.929949 1.416475 -0.152410 4 6 0 2.869017 0.729156 0.525334 5 6 0 2.869017 -0.729155 0.525334 6 6 0 1.929949 -1.416475 -0.152409 7 6 0 -0.047792 -1.470845 -1.583139 8 6 0 -0.047793 1.470844 -1.583140 9 1 0 1.917681 2.506622 -0.160992 10 1 0 3.652672 1.229035 1.093130 11 1 0 3.652673 -1.229033 1.093131 12 1 0 1.917682 -2.506622 -0.160989 13 1 0 -0.846237 -1.042668 -2.173207 14 1 0 -0.846239 1.042666 -2.173206 15 16 0 -2.047981 -0.000001 0.760750 16 8 0 -1.768692 0.000002 2.137208 17 8 0 -3.159042 0.000001 -0.100946 18 1 0 -0.056441 2.550896 -1.591350 19 1 0 -0.056440 -2.550898 -1.591349 --------------------------------------------------------------------- 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 2.774825 2.143886 3.454066 4.602557 4.921849 15 S 3.449146 3.449146 4.320208 4.976340 4.976340 16 O 4.107728 4.107727 4.574788 4.963683 4.963683 17 O 4.177930 4.177929 5.282696 6.104210 6.104211 18 H 3.487298 2.137460 2.702444 4.044427 4.878257 19 H 2.137460 3.487298 4.664368 4.878257 4.044427 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 4.320207 3.414376 3.414375 4.781134 5.841101 16 O 4.574790 4.354983 4.354980 5.015397 5.656131 17 O 5.282697 3.747021 3.747019 5.662143 7.023944 18 H 4.664368 4.021759 1.080118 2.438246 4.765634 19 H 2.702445 1.080118 4.021759 5.614408 5.937325 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 2.085334 0.000000 15 S 5.841100 4.781133 3.337581 3.337580 0.000000 16 O 5.656131 5.015399 4.529653 4.529651 1.404506 17 O 7.023945 5.662145 3.275743 3.275740 1.406050 18 H 5.937325 5.614408 3.725055 1.799193 4.000710 19 H 4.765634 2.438246 1.799193 3.725055 4.000710 16 17 18 19 16 O 0.000000 17 O 2.634844 0.000000 18 H 4.831253 4.284215 0.000000 19 H 4.831256 4.284218 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 0.5909177 0.5735087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1280010810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.125778058521E-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=6.47D-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= 54 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 0.000165796 -0.000004552 -0.000210594 2 6 0.000165783 0.000004558 -0.000210566 3 6 0.000080068 -0.000006741 -0.000085051 4 6 -0.000013944 0.000004206 0.000027700 5 6 -0.000013951 -0.000004207 0.000027714 6 6 0.000080070 0.000006740 -0.000085070 7 6 0.000248825 0.000006520 -0.000314681 8 6 0.000248835 -0.000006515 -0.000314699 9 1 0.000007009 -0.000000711 -0.000007986 10 1 -0.000009761 -0.000000982 0.000008240 11 1 -0.000009762 0.000000981 0.000008240 12 1 0.000007012 0.000000711 -0.000007994 13 1 0.000027682 0.000000159 -0.000032065 14 1 0.000027691 -0.000000167 -0.000032078 15 16 -0.000442520 -0.000000002 0.000759138 16 8 -0.000636171 0.000000006 0.000423788 17 8 0.000025332 -0.000000004 0.000101224 18 1 0.000020997 -0.000000456 -0.000027628 19 1 0.000021008 0.000000455 -0.000027633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759138 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 = 0.006905479 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.99270 # 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 0.874608 -0.744090 -0.929261 2 6 0 0.874608 0.744089 -0.929261 3 6 0 1.932478 1.416465 -0.155256 4 6 0 2.868769 0.729156 0.526329 5 6 0 2.868770 -0.729155 0.526329 6 6 0 1.932479 -1.416465 -0.155256 7 6 0 -0.039818 -1.470788 -1.593507 8 6 0 -0.039819 1.470786 -1.593508 9 1 0 1.920409 2.506610 -0.164124 10 1 0 3.650194 1.229029 1.097187 11 1 0 3.650195 -1.229027 1.097187 12 1 0 1.920411 -2.506610 -0.164124 13 1 0 -0.836390 -1.042381 -2.185926 14 1 0 -0.836390 1.042378 -2.185927 15 16 0 -2.053285 -0.000001 0.769870 16 8 0 -1.784141 0.000003 2.148396 17 8 0 -3.158811 0.000001 -0.098940 18 1 0 -0.048391 2.550816 -1.602047 19 1 0 -0.048390 -2.550818 -1.602046 --------------------------------------------------------------------- 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 2.441614 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 2.143759 2.774562 4.223289 4.921674 4.602461 14 H 2.774562 2.143759 3.454012 4.602461 4.921674 15 S 3.466017 3.466017 4.329959 4.981727 4.981727 16 O 4.134561 4.134560 4.596351 4.981199 4.981200 17 O 4.184683 4.184682 5.284956 6.103634 6.103635 18 H 3.487259 2.137483 2.702555 4.044534 4.878322 19 H 2.137483 3.487259 4.664373 4.878322 4.044534 6 7 8 9 10 6 C 0.000000 7 C 2.441613 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 3.719087 5.562654 15 S 4.329959 3.435522 3.435522 4.790165 5.843571 16 O 4.596353 4.382662 4.382661 5.035327 5.669881 17 O 5.284958 3.758332 3.758331 5.664434 7.021665 18 H 4.664373 4.021622 1.080098 2.438391 4.765766 19 H 2.702554 1.080098 4.021622 5.614389 5.937392 11 12 13 14 15 11 H 0.000000 12 H 2.493045 0.000000 13 H 5.562654 3.719086 0.000000 14 H 6.005628 4.927774 2.084758 0.000000 15 S 5.843572 4.790166 3.362159 3.362160 0.000000 16 O 5.669883 5.035332 4.557537 4.557537 1.404555 17 O 7.021666 5.664437 3.291763 3.291763 1.406064 18 H 5.937392 5.614389 3.724637 1.799234 4.018987 19 H 4.765765 2.438391 1.799234 3.724637 4.018987 16 17 18 19 16 O 0.000000 17 O 2.634433 0.000000 18 H 4.856470 4.294263 0.000000 19 H 4.856473 4.294266 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 0.5890729 0.5706219 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8565036323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.126567959610E-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=6.48D-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= 54 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 0.000158879 -0.000004444 -0.000200856 2 6 0.000158891 0.000004437 -0.000200883 3 6 0.000077362 -0.000006554 -0.000082265 4 6 -0.000012239 0.000004087 0.000023860 5 6 -0.000012232 -0.000004086 0.000023845 6 6 0.000077362 0.000006554 -0.000082250 7 6 0.000237898 0.000006292 -0.000298838 8 6 0.000237885 -0.000006297 -0.000298817 9 1 0.000006766 -0.000000692 -0.000007711 10 1 -0.000009249 -0.000000953 0.000007506 11 1 -0.000009248 0.000000954 0.000007506 12 1 0.000006763 0.000000692 -0.000007703 13 1 0.000026546 0.000000125 -0.000030389 14 1 0.000026538 -0.000000117 -0.000030376 15 16 -0.000425488 -0.000000027 0.000731055 16 8 -0.000618318 0.000000009 0.000403159 17 8 0.000031776 0.000000019 0.000095551 18 1 0.000020059 -0.000000438 -0.000026199 19 1 0.000020048 0.000000439 -0.000026195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731055 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 = 0.007302362 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23701 # 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 0.880030 -0.744076 -0.936052 2 6 0 0.880030 0.744075 -0.936052 3 6 0 1.935026 1.416455 -0.158127 4 6 0 2.868566 0.729156 0.527233 5 6 0 2.868566 -0.729155 0.527234 6 6 0 1.935027 -1.416455 -0.158126 7 6 0 -0.031879 -1.470730 -1.603768 8 6 0 -0.031881 1.470729 -1.603769 9 1 0 1.923155 2.506597 -0.167276 10 1 0 3.647782 1.229023 1.101098 11 1 0 3.647782 -1.229021 1.101099 12 1 0 1.923156 -2.506597 -0.167274 13 1 0 -0.826582 -1.042103 -2.198524 14 1 0 -0.826584 1.042101 -2.198523 15 16 0 -2.058587 -0.000002 0.779010 16 8 0 -1.799786 0.000003 2.159567 17 8 0 -3.158421 0.000002 -0.097021 18 1 0 -0.040383 2.550738 -1.612615 19 1 0 -0.040381 -2.550740 -1.612614 --------------------------------------------------------------------- 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 3.482894 3.482895 4.339760 4.987173 4.987173 16 O 4.161481 4.161480 4.618102 4.998968 4.998969 17 O 4.191266 4.191265 5.287086 6.102944 6.102945 18 H 3.487220 2.137505 2.702661 4.044638 4.878385 19 H 2.137505 3.487220 4.664376 4.878385 4.044638 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 5.305175 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 4.339759 3.456619 3.456619 4.799246 5.846100 16 O 4.618103 4.410357 4.410354 5.055443 5.683911 17 O 5.287087 3.769430 3.769427 5.666602 7.019286 18 H 4.664376 4.021488 1.080080 2.438531 4.765892 19 H 2.702661 1.080080 4.021488 5.614369 5.937456 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 5.846100 4.799245 3.386667 3.386666 0.000000 16 O 5.683912 5.055446 4.585419 4.585416 1.404606 17 O 7.019287 5.666604 3.307532 3.307528 1.406082 18 H 5.937456 5.614369 3.724233 1.799274 4.037238 19 H 4.765892 2.438531 1.799274 3.724233 4.037237 16 17 18 19 16 O 0.000000 17 O 2.634024 0.000000 18 H 4.881712 4.304119 0.000000 19 H 4.881716 4.304123 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): 1.4702093 0.5872073 0.5677497 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5875567129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.127325122072E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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= 54 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 0.000151903 -0.000004330 -0.000191159 2 6 0.000151891 0.000004337 -0.000191130 3 6 0.000074644 -0.000006363 -0.000079427 4 6 -0.000010516 0.000003972 0.000020116 5 6 -0.000010522 -0.000003973 0.000020129 6 6 0.000074643 0.000006363 -0.000079442 7 6 0.000226821 0.000006072 -0.000283014 8 6 0.000226831 -0.000006068 -0.000283032 9 1 0.000006515 -0.000000673 -0.000007419 10 1 -0.000008730 -0.000000926 0.000006793 11 1 -0.000008731 0.000000925 0.000006791 12 1 0.000006518 0.000000673 -0.000007428 13 1 0.000025363 0.000000077 -0.000028692 14 1 0.000025371 -0.000000086 -0.000028704 15 16 -0.000408346 -0.000000005 0.000702861 16 8 -0.000600148 0.000000008 0.000382385 17 8 0.000038292 -0.000000002 0.000089927 18 1 0.000019094 -0.000000421 -0.000024776 19 1 0.000019106 0.000000421 -0.000024780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702861 RMS 0.000166985 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 = 0.007754232 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.48131 # 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 0.885442 -0.744063 -0.942798 2 6 0 0.885442 0.744062 -0.942798 3 6 0 1.937593 1.416446 -0.161023 4 6 0 2.868410 0.729156 0.528042 5 6 0 2.868411 -0.729155 0.528042 6 6 0 1.937595 -1.416446 -0.161023 7 6 0 -0.023982 -1.470674 -1.613915 8 6 0 -0.023983 1.470672 -1.613916 9 1 0 1.925918 2.506585 -0.170446 10 1 0 3.645442 1.229017 1.104857 11 1 0 3.645443 -1.229015 1.104857 12 1 0 1.925921 -2.506585 -0.170446 13 1 0 -0.816828 -1.041836 -2.210983 14 1 0 -0.816828 1.041833 -2.210984 15 16 0 -2.063884 -0.000001 0.788172 16 8 0 -1.815636 0.000003 2.170720 17 8 0 -3.157858 0.000001 -0.095197 18 1 0 -0.032421 2.550662 -1.623051 19 1 0 -0.032419 -2.550664 -1.623049 --------------------------------------------------------------------- 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 2.143522 2.774066 4.222833 4.921346 4.602283 14 H 2.774066 2.143522 3.453913 4.602283 4.921346 15 S 3.499773 3.499773 4.349611 4.992681 4.992682 16 O 4.188490 4.188489 4.640050 5.017005 5.017007 17 O 4.197658 4.197657 5.289071 6.102131 6.102132 18 H 3.487181 2.137526 2.702763 4.044738 4.878445 19 H 2.137526 3.487181 4.664379 4.878445 4.044738 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 4.927245 6.005282 14 H 4.222833 2.701442 1.081202 3.719133 5.562526 15 S 4.349611 3.477657 3.477658 4.808373 5.848690 16 O 4.640053 4.438059 4.438057 5.075750 5.698237 17 O 5.289073 3.780287 3.780285 5.668634 7.016801 18 H 4.664379 4.021355 1.080062 2.438667 4.766015 19 H 2.702763 1.080062 4.021355 5.614349 5.937518 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 5.848691 4.808374 3.411084 3.411086 0.000000 16 O 5.698239 5.075755 4.613281 4.613281 1.404659 17 O 7.016802 5.668637 3.323010 3.323010 1.406101 18 H 5.937518 5.614349 3.723842 1.799313 4.055456 19 H 4.766015 2.438667 1.799313 3.723842 4.055455 16 17 18 19 16 O 0.000000 17 O 2.633617 0.000000 18 H 4.906976 4.313765 0.000000 19 H 4.906979 4.313768 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): 1.4629156 0.5853212 0.5648930 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3212467999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.128049450261E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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= 54 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 0.000144834 -0.000004216 -0.000181401 2 6 0.000144844 0.000004207 -0.000181427 3 6 0.000071904 -0.000006165 -0.000076580 4 6 -0.000008779 0.000003854 0.000016514 5 6 -0.000008774 -0.000003853 0.000016502 6 6 0.000071906 0.000006165 -0.000076568 7 6 0.000215641 0.000005827 -0.000267276 8 6 0.000215629 -0.000005831 -0.000267254 9 1 0.000006270 -0.000000652 -0.000007143 10 1 -0.000008206 -0.000000895 0.000006094 11 1 -0.000008205 0.000000895 0.000006096 12 1 0.000006268 0.000000652 -0.000007134 13 1 0.000024169 0.000000052 -0.000027033 14 1 0.000024161 -0.000000042 -0.000027020 15 16 -0.000391168 -0.000000021 0.000674562 16 8 -0.000581651 0.000000005 0.000361448 17 8 0.000044879 0.000000017 0.000084362 18 1 0.000018145 -0.000000404 -0.000023372 19 1 0.000018132 0.000000405 -0.000023370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674562 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 = 0.008271649 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72562 # 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 0.890841 -0.744050 -0.949495 2 6 0 0.890841 0.744049 -0.949496 3 6 0 1.940182 1.416436 -0.163946 4 6 0 2.868309 0.729156 0.528750 5 6 0 2.868309 -0.729155 0.528750 6 6 0 1.940183 -1.416436 -0.163945 7 6 0 -0.016131 -1.470618 -1.623940 8 6 0 -0.016133 1.470617 -1.623940 9 1 0 1.928703 2.506573 -0.173640 10 1 0 3.643183 1.229010 1.108454 11 1 0 3.643184 -1.229009 1.108455 12 1 0 1.928704 -2.506573 -0.173638 13 1 0 -0.807136 -1.041577 -2.223294 14 1 0 -0.807138 1.041574 -2.223293 15 16 0 -2.069177 -0.000002 0.797357 16 8 0 -1.831704 0.000003 2.181851 17 8 0 -3.157107 0.000002 -0.093477 18 1 0 -0.024512 2.550588 -1.633347 19 1 0 -0.024511 -2.550590 -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 3.453867 4.602201 4.921192 15 S 3.516647 3.516647 4.359514 4.998258 4.998257 16 O 4.215590 4.215589 4.662207 5.035328 5.035329 17 O 4.203839 4.203838 5.290899 6.101185 6.101186 18 H 3.487142 2.137547 2.702862 4.044835 4.878503 19 H 2.137547 3.487142 4.664381 4.878503 4.044835 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 3.453868 1.081198 2.701116 4.926994 6.005119 14 H 4.222618 2.701116 1.081198 3.719157 5.562466 15 S 4.359513 3.498626 3.498626 4.817551 5.851351 16 O 4.662209 4.465768 4.465765 5.096263 5.712883 17 O 5.290900 3.790880 3.790876 5.670519 7.014203 18 H 4.664381 4.021226 1.080045 2.438797 4.766134 19 H 2.702862 1.080045 4.021226 5.614328 5.937577 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 5.851350 4.817549 3.435398 3.435397 0.000000 16 O 5.712884 5.096266 4.641114 4.641110 1.404713 17 O 7.014204 5.670522 3.338169 3.338165 1.406121 18 H 5.937577 5.614328 3.723464 1.799350 4.073632 19 H 4.766134 2.438797 1.799350 3.723464 4.073631 16 17 18 19 16 O 0.000000 17 O 2.633213 0.000000 18 H 4.932257 4.323174 0.000000 19 H 4.932262 4.323179 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): 1.4558113 0.5834147 0.5620525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0576651625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.128740882980E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-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= 54 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 0.000137711 -0.000004075 -0.000171685 2 6 0.000137701 0.000004084 -0.000171656 3 6 0.000069157 -0.000005951 -0.000073672 4 6 -0.000006996 0.000003726 0.000012998 5 6 -0.000007002 -0.000003729 0.000013010 6 6 0.000069157 0.000005951 -0.000073688 7 6 0.000204342 0.000005579 -0.000251572 8 6 0.000204351 -0.000005574 -0.000251589 9 1 0.000006019 -0.000000631 -0.000006849 10 1 -0.000007667 -0.000000864 0.000005416 11 1 -0.000007668 0.000000863 0.000005414 12 1 0.000006022 0.000000630 -0.000006858 13 1 0.000022933 0.000000010 -0.000025358 14 1 0.000022942 -0.000000020 -0.000025370 15 16 -0.000374007 -0.000000006 0.000646169 16 8 -0.000562854 0.000000008 0.000340356 17 8 0.000051515 -0.000000001 0.000078889 18 1 0.000017166 -0.000000388 -0.000021975 19 1 0.000017178 0.000000387 -0.000021978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646169 RMS 0.000152822 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 = 0.008865165 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96992 # 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 0.896224 -0.744036 -0.956139 2 6 0 0.896223 0.744035 -0.956139 3 6 0 1.942794 1.416427 -0.166896 4 6 0 2.868267 0.729156 0.529352 5 6 0 2.868267 -0.729155 0.529352 6 6 0 1.942795 -1.416426 -0.166896 7 6 0 -0.008337 -1.470564 -1.633834 8 6 0 -0.008338 1.470562 -1.633835 9 1 0 1.931508 2.506561 -0.176854 10 1 0 3.641016 1.229004 1.111882 11 1 0 3.641017 -1.229003 1.111882 12 1 0 1.931511 -2.506561 -0.176855 13 1 0 -0.797523 -1.041327 -2.235437 14 1 0 -0.797523 1.041324 -2.235438 15 16 0 -2.074463 -0.000002 0.806566 16 8 0 -1.848004 0.000003 2.192961 17 8 0 -3.156150 0.000002 -0.091873 18 1 0 -0.016664 2.550515 -1.643497 19 1 0 -0.016662 -2.550517 -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 4.921045 4.602122 14 H 2.773607 2.143306 3.453825 4.602122 4.921045 15 S 3.533510 3.533510 4.369467 5.003908 5.003908 16 O 4.242783 4.242782 4.684584 5.053956 5.053957 17 O 4.209783 4.209782 5.292552 6.100097 6.100098 18 H 3.487104 2.137567 2.702958 4.044929 4.878559 19 H 2.137567 3.487104 4.664382 4.878559 4.044928 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 3.719180 5.562410 15 S 4.369468 3.519514 3.519515 4.826777 5.854090 16 O 4.684587 4.493473 4.493471 5.116989 5.727872 17 O 5.292555 3.801175 3.801173 5.672242 7.011486 18 H 4.664382 4.021100 1.080028 2.438924 4.766249 19 H 2.702958 1.080028 4.021100 5.614307 5.937634 11 12 13 14 15 11 H 0.000000 12 H 2.493072 0.000000 13 H 5.562410 3.719179 0.000000 14 H 6.004962 4.926752 2.082652 0.000000 15 S 5.854090 4.826778 3.459583 3.459584 0.000000 16 O 5.727874 5.116994 4.668895 4.668895 1.404768 17 O 7.011487 5.672246 3.352962 3.352961 1.406143 18 H 5.937634 5.614307 3.723099 1.799386 4.091758 19 H 4.766249 2.438923 1.799386 3.723099 4.091757 16 17 18 19 16 O 0.000000 17 O 2.632814 0.000000 18 H 4.957552 4.332323 0.000000 19 H 4.957557 4.332328 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): 1.4488998 0.5814880 0.5592289 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7969133836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.129399414452E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 54 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 0.000130524 -0.000003946 -0.000161921 2 6 0.000130533 0.000003935 -0.000161949 3 6 0.000066397 -0.000005727 -0.000070761 4 6 -0.000005178 0.000003598 0.000009613 5 6 -0.000005171 -0.000003596 0.000009599 6 6 0.000066398 0.000005726 -0.000070747 7 6 0.000192984 0.000005310 -0.000236000 8 6 0.000192972 -0.000005315 -0.000235979 9 1 0.000005773 -0.000000607 -0.000006569 10 1 -0.000007119 -0.000000828 0.000004753 11 1 -0.000007118 0.000000830 0.000004755 12 1 0.000005772 0.000000608 -0.000006560 13 1 0.000021695 -0.000000009 -0.000023726 14 1 0.000021686 0.000000021 -0.000023714 15 16 -0.000356915 -0.000000031 0.000617710 16 8 -0.000543806 0.000000012 0.000319123 17 8 0.000058168 0.000000020 0.000073567 18 1 0.000016210 -0.000000369 -0.000020598 19 1 0.000016197 0.000000370 -0.000020597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617710 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 = 0.009551710 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21422 # 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 0.901585 -0.744022 -0.962723 2 6 0 0.901584 0.744021 -0.962723 3 6 0 1.945431 1.416417 -0.169876 4 6 0 2.868293 0.729156 0.529840 5 6 0 2.868293 -0.729155 0.529841 6 6 0 1.945432 -1.416417 -0.169875 7 6 0 -0.000607 -1.470511 -1.643589 8 6 0 -0.000609 1.470509 -1.643588 9 1 0 1.934339 2.506549 -0.180095 10 1 0 3.638954 1.228998 1.115125 11 1 0 3.638954 -1.228996 1.115126 12 1 0 1.934340 -2.506549 -0.180093 13 1 0 -0.787999 -1.041086 -2.247398 14 1 0 -0.788001 1.041083 -2.247397 15 16 0 -2.079741 -0.000003 0.815800 16 8 0 -1.864550 0.000004 2.204045 17 8 0 -3.154969 0.000003 -0.090396 18 1 0 -0.008884 2.550445 -1.653491 19 1 0 -0.008882 -2.550446 -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 3.441811 2.129649 13 H 2.143206 2.773390 4.222210 4.920902 4.602047 14 H 2.773390 2.143206 3.453784 4.602047 4.920903 15 S 3.550354 3.550355 4.379476 5.009639 5.009639 16 O 4.270070 4.270069 4.707195 5.072912 5.072913 17 O 4.215466 4.215465 5.294018 6.098856 6.098857 18 H 3.487066 2.137587 2.703051 4.045019 4.878613 19 H 2.137587 3.487066 4.664382 4.878613 4.045019 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 4.573318 2.493079 0.000000 11 H 2.134098 4.573319 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 4.222211 2.700496 1.081193 3.719202 5.562355 15 S 4.379475 3.540308 3.540309 4.836057 5.856920 16 O 4.707198 4.521171 4.521167 5.137943 5.743234 17 O 5.294020 3.811144 3.811140 5.673788 7.008644 18 H 4.664382 4.020976 1.080012 2.439045 4.766359 19 H 2.703051 1.080012 4.020976 5.614286 5.937688 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 5.856919 4.836055 3.483624 3.483623 0.000000 16 O 5.743235 5.137946 4.696614 4.696610 1.404825 17 O 7.008646 5.673792 3.367354 3.367349 1.406167 18 H 5.937688 5.614286 3.722746 1.799422 4.109821 19 H 4.766360 2.439045 1.799422 3.722746 4.109820 16 17 18 19 16 O 0.000000 17 O 2.632421 0.000000 18 H 4.982854 4.341183 0.000000 19 H 4.982860 4.341189 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): 1.4421850 0.5795411 0.5564229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5391030453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.130025120564E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-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= 54 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 0.000123329 -0.000003785 -0.000152253 2 6 0.000123322 0.000003797 -0.000152225 3 6 0.000063639 -0.000005483 -0.000067799 4 6 -0.000003295 0.000003441 0.000006322 5 6 -0.000003302 -0.000003444 0.000006337 6 6 0.000063639 0.000005484 -0.000067815 7 6 0.000181567 0.000005039 -0.000220523 8 6 0.000181572 -0.000005033 -0.000220535 9 1 0.000005525 -0.000000583 -0.000006272 10 1 -0.000006559 -0.000000793 0.000004115 11 1 -0.000006560 0.000000792 0.000004114 12 1 0.000005526 0.000000583 -0.000006280 13 1 0.000020421 -0.000000048 -0.000022085 14 1 0.000020429 0.000000035 -0.000022096 15 16 -0.000340000 -0.000000009 0.000589265 16 8 -0.000524532 0.000000010 0.000297767 17 8 0.000064813 0.000000000 0.000068428 18 1 0.000015226 -0.000000351 -0.000019233 19 1 0.000015240 0.000000350 -0.000019234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589265 RMS 0.000138686 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 = 0.010347923 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45852 # 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 0.906921 -0.744009 -0.969242 2 6 0 0.906920 0.744008 -0.969242 3 6 0 1.948096 1.416408 -0.172885 4 6 0 2.868396 0.729155 0.530207 5 6 0 2.868397 -0.729154 0.530207 6 6 0 1.948097 -1.416408 -0.172885 7 6 0 0.007048 -1.470460 -1.653189 8 6 0 0.007047 1.470458 -1.653190 9 1 0 1.937194 2.506537 -0.183359 10 1 0 3.637009 1.228992 1.118173 11 1 0 3.637011 -1.228990 1.118173 12 1 0 1.937196 -2.506537 -0.183359 13 1 0 -0.778585 -1.040853 -2.259155 14 1 0 -0.778585 1.040850 -2.259156 15 16 0 -2.085011 -0.000003 0.825059 16 8 0 -1.881358 0.000004 2.215101 17 8 0 -3.153545 0.000003 -0.089058 18 1 0 -0.001183 2.550376 -1.663320 19 1 0 -0.001180 -2.550378 -1.663320 --------------------------------------------------------------------- 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 3.499304 3.922974 3.441804 2.129648 13 H 2.143110 2.773181 4.222018 4.920766 4.601975 14 H 2.773180 2.143110 3.453745 4.601975 4.920766 15 S 3.567172 3.567173 4.389540 5.015461 5.015461 16 O 4.297453 4.297450 4.730052 5.092219 5.092221 17 O 4.220860 4.220858 5.295277 6.097452 6.097453 18 H 3.487029 2.137606 2.703140 4.045107 4.878665 19 H 2.137606 3.487029 4.664382 4.878665 4.045107 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 2.700203 4.926293 6.004666 14 H 4.222018 2.700202 1.081192 3.719224 5.562304 15 S 4.389540 3.560993 3.560994 4.845387 5.859852 16 O 4.730056 4.548847 4.548844 5.159133 5.758997 17 O 5.295280 3.820748 3.820744 5.675141 7.005672 18 H 4.664382 4.020857 1.079997 2.439162 4.766467 19 H 2.703140 1.079997 4.020857 5.614265 5.937740 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 2.081704 0.000000 15 S 5.859851 4.845387 3.507491 3.507493 0.000000 16 O 5.759000 5.159140 4.724242 4.724240 1.404882 17 O 7.005674 5.675146 3.381292 3.381290 1.406191 18 H 5.937741 5.614265 3.722405 1.799456 4.127808 19 H 4.766466 2.439162 1.799456 3.722405 4.127807 16 17 18 19 16 O 0.000000 17 O 2.632035 0.000000 18 H 5.008154 4.349723 0.000000 19 H 5.008160 4.349729 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): 1.4356718 0.5775740 0.5536354 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2843598424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.130618175841E-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= 54 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 0.000116129 -0.000003632 -0.000142582 2 6 0.000116133 0.000003619 -0.000142605 3 6 0.000060887 -0.000005228 -0.000064857 4 6 -0.000001374 0.000003291 0.000003179 5 6 -0.000001368 -0.000003289 0.000003166 6 6 0.000060887 0.000005227 -0.000064843 7 6 0.000170159 0.000004740 -0.000205249 8 6 0.000170148 -0.000004746 -0.000205232 9 1 0.000005278 -0.000000555 -0.000005988 10 1 -0.000005987 -0.000000753 0.000003498 11 1 -0.000005987 0.000000755 0.000003501 12 1 0.000005278 0.000000556 -0.000005980 13 1 0.000019152 -0.000000056 -0.000020495 14 1 0.000019143 0.000000069 -0.000020484 15 16 -0.000323338 -0.000000027 0.000560893 16 8 -0.000505095 0.000000008 0.000276312 17 8 0.000071422 0.000000019 0.000063546 18 1 0.000014274 -0.000000331 -0.000017890 19 1 0.000014260 0.000000332 -0.000017891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560893 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 = 0.011280403 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.70283 # 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 0.912226 -0.743995 -0.975688 2 6 0 0.912225 0.743994 -0.975688 3 6 0 1.950791 1.416398 -0.175927 4 6 0 2.868587 0.729154 0.530443 5 6 0 2.868587 -0.729154 0.530444 6 6 0 1.950792 -1.416398 -0.175926 7 6 0 0.014619 -1.470410 -1.662624 8 6 0 0.014617 1.470408 -1.662623 9 1 0 1.940079 2.506525 -0.186650 10 1 0 3.635201 1.228985 1.121008 11 1 0 3.635201 -1.228984 1.121009 12 1 0 1.940079 -2.506525 -0.186648 13 1 0 -0.769293 -1.040629 -2.270690 14 1 0 -0.769296 1.040626 -2.270688 15 16 0 -2.090272 -0.000003 0.834342 16 8 0 -1.898446 0.000004 2.226124 17 8 0 -3.151856 0.000004 -0.087873 18 1 0 0.006430 2.550310 -1.672970 19 1 0 0.006433 -2.550312 -1.672970 --------------------------------------------------------------------- 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 2.486194 3.780567 4.218146 3.674798 8 C 2.486195 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 3.583955 4.399663 5.021385 5.021384 16 O 4.324929 4.324927 4.753172 5.111907 5.111908 17 O 4.225933 4.225932 5.296314 6.095876 6.095877 18 H 3.486992 2.137625 2.703226 4.045192 4.878714 19 H 2.137625 3.486992 4.664382 4.878715 4.045192 6 7 8 9 10 6 C 0.000000 7 C 2.441711 0.000000 8 C 3.780568 2.940818 0.000000 9 H 3.922953 4.658530 2.638074 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 2.638075 4.658530 5.013050 4.305512 13 H 3.453708 1.081191 2.699920 4.926075 6.004525 14 H 4.221833 2.699920 1.081191 3.719245 5.562254 15 S 4.399661 3.581551 3.581551 4.854775 5.862903 16 O 4.753175 4.576494 4.576489 5.180579 5.775199 17 O 5.296316 3.829951 3.829946 5.676285 7.002566 18 H 4.664382 4.020741 1.079983 2.439274 4.766569 19 H 2.703227 1.079983 4.020741 5.614244 5.937790 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 6.004526 4.926075 2.081255 0.000000 15 S 5.862902 4.854772 3.531163 3.531162 0.000000 16 O 5.775200 5.180583 4.751761 4.751756 1.404939 17 O 7.002568 5.676289 3.394733 3.394727 1.406216 18 H 5.937790 5.614244 3.722077 1.799489 4.145705 19 H 4.766570 2.439275 1.799489 3.722077 4.145704 16 17 18 19 16 O 0.000000 17 O 2.631657 0.000000 18 H 5.033442 4.357909 0.000000 19 H 5.033449 4.357916 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): 1.4293662 0.5755866 0.5508673 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0328234151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.131178866320E-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=6.55D-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= 54 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 0.000108975 -0.000003445 -0.000133056 2 6 0.000108969 0.000003457 -0.000133030 3 6 0.000058153 -0.000004949 -0.000061884 4 6 0.000000609 0.000003104 0.000000149 5 6 0.000000605 -0.000003108 0.000000159 6 6 0.000058150 0.000004949 -0.000061896 7 6 0.000158775 0.000004440 -0.000190166 8 6 0.000158782 -0.000004433 -0.000190176 9 1 0.000005036 -0.000000529 -0.000005692 10 1 -0.000005403 -0.000000712 0.000002910 11 1 -0.000005403 0.000000710 0.000002906 12 1 0.000005036 0.000000529 -0.000005700 13 1 0.000017860 -0.000000086 -0.000018916 14 1 0.000017867 0.000000073 -0.000018925 15 16 -0.000307013 -0.000000012 0.000532684 16 8 -0.000485558 0.000000011 0.000254777 17 8 0.000077956 0.000000002 0.000058982 18 1 0.000013294 -0.000000311 -0.000016564 19 1 0.000013309 0.000000310 -0.000016563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532684 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 = 0.012375999 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94713 # 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 0.917495 -0.743982 -0.982054 2 6 0 0.917495 0.743981 -0.982054 3 6 0 1.953521 1.416389 -0.179001 4 6 0 2.868876 0.729154 0.530540 5 6 0 2.868877 -0.729153 0.530540 6 6 0 1.953522 -1.416389 -0.179001 7 6 0 0.022092 -1.470362 -1.671876 8 6 0 0.022090 1.470360 -1.671876 9 1 0 1.942994 2.506513 -0.189966 10 1 0 3.633545 1.228979 1.123614 11 1 0 3.633546 -1.228977 1.123614 12 1 0 1.942996 -2.506513 -0.189967 13 1 0 -0.760148 -1.040413 -2.281974 14 1 0 -0.760149 1.040410 -2.281974 15 16 0 -2.095523 -0.000003 0.843650 16 8 0 -1.915831 0.000005 2.237107 17 8 0 -3.149882 0.000003 -0.086856 18 1 0 0.013942 2.550246 -1.682425 19 1 0 0.013945 -2.550248 -1.682425 --------------------------------------------------------------------- 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 4.218137 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 4.221655 4.920509 4.601840 14 H 2.772785 2.142930 3.453673 4.601840 4.920509 15 S 3.600691 3.600692 4.409846 5.027421 5.027421 16 O 4.352499 4.352497 4.776568 5.132002 5.132004 17 O 4.230656 4.230654 5.297108 6.094119 6.094120 18 H 3.486957 2.137644 2.703310 4.045274 4.878762 19 H 2.137644 3.486957 4.664381 4.878762 4.045273 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 2.638094 0.000000 10 H 3.393708 5.305073 4.573362 2.493101 0.000000 11 H 2.134107 4.573361 5.305073 4.305502 2.457956 12 H 1.090230 2.638093 4.658482 5.013026 4.305502 13 H 3.453673 1.081191 2.699648 4.925866 6.004391 14 H 4.221654 2.699648 1.081191 3.719265 5.562206 15 S 4.409845 3.601960 3.601961 4.864217 5.866089 16 O 4.776572 4.604092 4.604088 5.202287 5.791875 17 O 5.297111 3.838708 3.838704 5.677200 6.999321 18 H 4.664381 4.020630 1.079968 2.439382 4.766669 19 H 2.703309 1.079968 4.020630 5.614223 5.937838 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 5.866089 4.864216 3.554603 3.554604 0.000000 16 O 5.791878 5.202294 4.779138 4.779136 1.404995 17 O 6.999324 5.677206 3.407614 3.407611 1.406241 18 H 5.937838 5.614223 3.721761 1.799522 4.163493 19 H 4.766669 2.439382 1.799522 3.721761 4.163491 16 17 18 19 16 O 0.000000 17 O 2.631290 0.000000 18 H 5.058704 4.365703 0.000000 19 H 5.058711 4.365710 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): 1.4232752 0.5735787 0.5481195 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7846536551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.131707596692E-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=6.56D-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= 54 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 0.000101862 -0.000003259 -0.000123604 2 6 0.000101869 0.000003246 -0.000123628 3 6 0.000055469 -0.000004651 -0.000058936 4 6 0.000002620 0.000002928 -0.000002726 5 6 0.000002624 -0.000002926 -0.000002737 6 6 0.000055472 0.000004650 -0.000058926 7 6 0.000147491 0.000004121 -0.000175381 8 6 0.000147478 -0.000004128 -0.000175363 9 1 0.000004795 -0.000000497 -0.000005409 10 1 -0.000004809 -0.000000666 0.000002343 11 1 -0.000004808 0.000000667 0.000002347 12 1 0.000004794 0.000000497 -0.000005400 13 1 0.000016577 -0.000000090 -0.000017383 14 1 0.000016570 0.000000104 -0.000017374 15 16 -0.000291098 -0.000000003 0.000504676 16 8 -0.000465981 -0.000000003 0.000233240 17 8 0.000084364 0.000000007 0.000054802 18 1 0.000012361 -0.000000288 -0.000015269 19 1 0.000012348 0.000000290 -0.000015272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504676 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 = 0.013656857 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.19143 # 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 0.922722 -0.743968 -0.988328 2 6 0 0.922722 0.743967 -0.988328 3 6 0 1.956289 1.416379 -0.182110 4 6 0 2.869278 0.729153 0.530483 5 6 0 2.869278 -0.729152 0.530484 6 6 0 1.956289 -1.416379 -0.182109 7 6 0 0.029453 -1.470316 -1.680928 8 6 0 0.029451 1.470315 -1.680927 9 1 0 1.945946 2.506501 -0.193313 10 1 0 3.632066 1.228972 1.125970 11 1 0 3.632066 -1.228971 1.125971 12 1 0 1.945946 -2.506501 -0.193311 13 1 0 -0.751168 -1.040205 -2.292984 14 1 0 -0.751170 1.040203 -2.292982 15 16 0 -2.100764 -0.000003 0.852979 16 8 0 -1.933533 0.000005 2.248044 17 8 0 -3.147598 0.000004 -0.086020 18 1 0 0.021340 2.550185 -1.691669 19 1 0 0.021343 -2.550187 -1.691670 --------------------------------------------------------------------- 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 2.142847 3.453639 4.601777 4.920389 15 S 3.617370 3.617371 4.420093 5.033586 5.033585 16 O 4.380159 4.380157 4.800258 5.152540 5.152541 17 O 4.234993 4.234991 5.297643 6.092170 6.092171 18 H 3.486922 2.137662 2.703389 4.045352 4.878808 19 H 2.137662 3.486922 4.664380 4.878809 4.045352 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 4.420091 3.622199 3.622199 4.873720 5.869432 16 O 4.800261 4.631627 4.631622 5.224280 5.809070 17 O 5.297645 3.846976 3.846971 5.677872 6.995937 18 H 4.664380 4.020524 1.079955 2.439485 4.766763 19 H 2.703389 1.079955 4.020524 5.614202 5.937883 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 5.869431 4.873717 3.577781 3.577779 0.000000 16 O 5.809072 5.224284 4.806345 4.806340 1.405052 17 O 6.995938 5.677876 3.419884 3.419878 1.406266 18 H 5.937883 5.614202 3.721459 1.799554 4.181151 19 H 4.766764 2.439485 1.799554 3.721459 4.181150 16 17 18 19 16 O 0.000000 17 O 2.630933 0.000000 18 H 5.083924 4.373066 0.000000 19 H 5.083931 4.373074 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): 1.4174070 0.5715502 0.5453930 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5400281691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.132204893613E-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=6.57D-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= 54 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 0.000094860 -0.000003040 -0.000114362 2 6 0.000094852 0.000003050 -0.000114335 3 6 0.000052832 -0.000004333 -0.000055983 4 6 0.000004684 0.000002731 -0.000005475 5 6 0.000004679 -0.000002734 -0.000005464 6 6 0.000052830 0.000004333 -0.000055996 7 6 0.000136319 0.000003803 -0.000160877 8 6 0.000136326 -0.000003795 -0.000160888 9 1 0.000004560 -0.000000464 -0.000005114 10 1 -0.000004204 -0.000000620 0.000001813 11 1 -0.000004206 0.000000618 0.000001810 12 1 0.000004560 0.000000463 -0.000005121 13 1 0.000015285 -0.000000113 -0.000015877 14 1 0.000015291 0.000000101 -0.000015885 15 16 -0.000275690 -0.000000016 0.000476980 16 8 -0.000446433 0.000000013 0.000211704 17 8 0.000090626 0.000000004 0.000051075 18 1 0.000011408 -0.000000267 -0.000014003 19 1 0.000011422 0.000000266 -0.000014002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476980 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 = 0.015170356 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43572 # 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 0.927901 -0.743955 -0.994501 2 6 0 0.927900 0.743954 -0.994501 3 6 0 1.959099 1.416370 -0.185253 4 6 0 2.869808 0.729152 0.530263 5 6 0 2.869809 -0.729151 0.530263 6 6 0 1.959101 -1.416370 -0.185253 7 6 0 0.036686 -1.470273 -1.689757 8 6 0 0.036684 1.470271 -1.689757 9 1 0 1.948935 2.506489 -0.196686 10 1 0 3.630784 1.228966 1.128056 11 1 0 3.630786 -1.228964 1.128056 12 1 0 1.948937 -2.506489 -0.196686 13 1 0 -0.742380 -1.040007 -2.303685 14 1 0 -0.742381 1.040004 -2.303685 15 16 0 -2.105993 -0.000004 0.862328 16 8 0 -1.951572 0.000005 2.258924 17 8 0 -3.144982 0.000004 -0.085382 18 1 0 0.028607 2.550127 -1.700681 19 1 0 0.028610 -2.550129 -1.700682 --------------------------------------------------------------------- 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 2.875058 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 2.772420 2.142766 3.453607 4.601717 4.920273 15 S 3.633977 3.633977 4.430408 5.039894 5.039894 16 O 4.407904 4.407902 4.824256 5.173552 5.173554 17 O 4.238908 4.238906 5.297897 6.090023 6.090024 18 H 3.486889 2.137681 2.703466 4.045428 4.878853 19 H 2.137680 3.486889 4.664378 4.878853 4.045428 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 3.719302 5.562116 15 S 4.430407 3.642239 3.642240 4.883283 5.872954 16 O 4.824260 4.659075 4.659070 5.246564 5.826827 17 O 5.297900 3.854704 3.854699 5.678278 6.992409 18 H 4.664378 4.020423 1.079941 2.439583 4.766855 19 H 2.703466 1.079941 4.020423 5.614181 5.937926 11 12 13 14 15 11 H 0.000000 12 H 2.493115 0.000000 13 H 5.562116 3.719301 0.000000 14 H 6.004136 4.925470 2.080011 0.000000 15 S 5.872953 4.883281 3.600650 3.600651 0.000000 16 O 5.826830 5.246572 4.833340 4.833336 1.405107 17 O 6.992412 5.678284 3.431470 3.431466 1.406291 18 H 5.937927 5.614181 3.721169 1.799585 4.198655 19 H 4.766854 2.439583 1.799585 3.721169 4.198653 16 17 18 19 16 O 0.000000 17 O 2.630589 0.000000 18 H 5.109081 4.379953 0.000000 19 H 5.109089 4.379961 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): 1.4117716 0.5695007 0.5426891 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2991513603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.132671406176E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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= 54 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 0.000087993 -0.000002820 -0.000105258 2 6 0.000087998 0.000002810 -0.000105279 3 6 0.000050245 -0.000003992 -0.000053101 4 6 0.000006776 0.000002512 -0.000008039 5 6 0.000006780 -0.000002510 -0.000008051 6 6 0.000050249 0.000003991 -0.000053092 7 6 0.000125323 0.000003457 -0.000146756 8 6 0.000125312 -0.000003464 -0.000146739 9 1 0.000004329 -0.000000429 -0.000004835 10 1 -0.000003595 -0.000000567 0.000001310 11 1 -0.000003595 0.000000569 0.000001313 12 1 0.000004328 0.000000429 -0.000004828 13 1 0.000014011 -0.000000107 -0.000014431 14 1 0.000014004 0.000000119 -0.000014423 15 16 -0.000260879 -0.000000014 0.000449683 16 8 -0.000426973 0.000000006 0.000190203 17 8 0.000096707 0.000000009 0.000047862 18 1 0.000010499 -0.000000242 -0.000012769 19 1 0.000010488 0.000000244 -0.000012770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449683 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 = 0.016958502 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.68002 # 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 0.933023 -0.743942 -1.000560 2 6 0 0.933022 0.743941 -1.000560 3 6 0 1.961959 1.416360 -0.188434 4 6 0 2.870485 0.729151 0.529863 5 6 0 2.870485 -0.729150 0.529864 6 6 0 1.961960 -1.416360 -0.188433 7 6 0 0.043774 -1.470232 -1.698342 8 6 0 0.043771 1.470231 -1.698340 9 1 0 1.951971 2.506476 -0.200091 10 1 0 3.629731 1.228959 1.129845 11 1 0 3.629731 -1.228957 1.129846 12 1 0 1.951971 -2.506476 -0.200089 13 1 0 -0.733811 -1.039816 -2.314044 14 1 0 -0.733814 1.039814 -2.314042 15 16 0 -2.111210 -0.000004 0.871692 16 8 0 -1.969971 0.000006 2.269738 17 8 0 -3.142007 0.000004 -0.084958 18 1 0 0.035726 2.550072 -1.709436 19 1 0 0.035729 -2.550073 -1.709438 --------------------------------------------------------------------- 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 3.650497 4.440795 5.046364 5.046363 16 O 4.435727 4.435725 4.848582 5.195077 5.195079 17 O 4.242364 4.242361 5.297853 6.087669 6.087671 18 H 3.486857 2.137698 2.703539 4.045500 4.878895 19 H 2.137698 3.486857 4.664377 4.878895 4.045500 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 2.638139 0.000000 10 H 3.393675 5.305031 4.573395 2.493122 0.000000 11 H 2.134114 4.573396 5.305031 4.305471 2.457916 12 H 1.090224 2.638140 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 4.440793 3.662048 3.662048 4.892913 5.876682 16 O 4.848585 4.686408 4.686402 5.269162 5.845198 17 O 5.297856 3.861839 3.861833 5.678403 6.988742 18 H 4.664377 4.020327 1.079928 2.439676 4.766941 19 H 2.703539 1.079928 4.020327 5.614161 5.937968 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 5.876680 4.892909 3.623169 3.623167 0.000000 16 O 5.845200 5.269168 4.860080 4.860074 1.405162 17 O 6.988743 5.678408 3.442305 3.442298 1.406315 18 H 5.937967 5.614161 3.720891 1.799616 4.215975 19 H 4.766941 2.439676 1.799616 3.720892 4.215974 16 17 18 19 16 O 0.000000 17 O 2.630259 0.000000 18 H 5.134149 4.386315 0.000000 19 H 5.134158 4.386324 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): 1.4063804 0.5674298 0.5400089 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0622566264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.133107903506E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 54 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 0.000081283 -0.000002568 -0.000096411 2 6 0.000081280 0.000002571 -0.000096396 3 6 0.000047738 -0.000003630 -0.000050222 4 6 0.000008907 0.000002283 -0.000010475 5 6 0.000008902 -0.000002285 -0.000010466 6 6 0.000047732 0.000003630 -0.000050226 7 6 0.000114531 0.000003117 -0.000133017 8 6 0.000114530 -0.000003111 -0.000133019 9 1 0.000004112 -0.000000391 -0.000004559 10 1 -0.000002976 -0.000000514 0.000000843 11 1 -0.000002977 0.000000513 0.000000841 12 1 0.000004112 0.000000390 -0.000004562 13 1 0.000012737 -0.000000115 -0.000013020 14 1 0.000012739 0.000000108 -0.000013024 15 16 -0.000246741 -0.000000019 0.000422861 16 8 -0.000407669 0.000000012 0.000168772 17 8 0.000102577 0.000000008 0.000045226 18 1 0.000009588 -0.000000219 -0.000011573 19 1 0.000009595 0.000000219 -0.000011573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422861 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 = 0.019079950 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.92431 # 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 0.938080 -0.743929 -1.006490 2 6 0 0.938079 0.743928 -1.006489 3 6 0 1.964874 1.416351 -0.191652 4 6 0 2.871327 0.729150 0.529269 5 6 0 2.871327 -0.729149 0.529269 6 6 0 1.964875 -1.416351 -0.191652 7 6 0 0.050695 -1.470194 -1.706651 8 6 0 0.050693 1.470192 -1.706650 9 1 0 1.955055 2.506464 -0.203525 10 1 0 3.628935 1.228952 1.131310 11 1 0 3.628935 -1.228951 1.131311 12 1 0 1.955057 -2.506464 -0.203524 13 1 0 -0.725494 -1.039634 -2.324018 14 1 0 -0.725497 1.039632 -2.324016 15 16 0 -2.116414 -0.000005 0.881065 16 8 0 -1.988751 0.000006 2.280469 17 8 0 -3.138648 0.000005 -0.084765 18 1 0 0.042676 2.550019 -1.717909 19 1 0 0.042680 -2.550021 -1.717910 --------------------------------------------------------------------- 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 2.832702 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 3.666910 4.451258 5.053018 5.053017 16 O 4.463617 4.463614 4.873250 5.217155 5.217157 17 O 4.245318 4.245315 5.297489 6.085104 6.085105 18 H 3.486827 2.137716 2.703610 4.045570 4.878936 19 H 2.137716 3.486827 4.664375 4.878936 4.045570 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 2.698674 4.925104 6.003901 14 H 4.221010 2.698674 1.081200 3.719333 5.562032 15 S 4.451256 3.681589 3.681589 4.902610 5.880646 16 O 4.873254 4.713593 4.713586 5.292085 5.864236 17 O 5.297493 3.868321 3.868314 5.678226 6.984936 18 H 4.664375 4.020237 1.079915 2.439764 4.767024 19 H 2.703610 1.079915 4.020237 5.614141 5.938006 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 5.880644 4.902607 3.645277 3.645277 0.000000 16 O 5.864239 5.292092 4.886509 4.886504 1.405215 17 O 6.984938 5.678232 3.452305 3.452299 1.406339 18 H 5.938006 5.614141 3.720627 1.799646 4.233079 19 H 4.767024 2.439764 1.799646 3.720627 4.233077 16 17 18 19 16 O 0.000000 17 O 2.629943 0.000000 18 H 5.159098 4.392101 0.000000 19 H 5.159108 4.392111 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): 1.4012471 0.5653371 0.5373539 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8296115739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.133515270776E-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= 54 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 0.000074758 -0.000002308 -0.000087779 2 6 0.000074758 0.000002306 -0.000087782 3 6 0.000045322 -0.000003248 -0.000047445 4 6 0.000011050 0.000002043 -0.000012720 5 6 0.000011051 -0.000002043 -0.000012723 6 6 0.000045324 0.000003248 -0.000047444 7 6 0.000104000 0.000002757 -0.000119733 8 6 0.000103996 -0.000002757 -0.000119728 9 1 0.000003897 -0.000000352 -0.000004284 10 1 -0.000002358 -0.000000456 0.000000412 11 1 -0.000002358 0.000000456 0.000000412 12 1 0.000003897 0.000000352 -0.000004283 13 1 0.000011487 -0.000000108 -0.000011671 14 1 0.000011486 0.000000110 -0.000011669 15 16 -0.000233357 -0.000000020 0.000396598 16 8 -0.000388577 0.000000013 0.000147425 17 8 0.000108206 0.000000008 0.000043233 18 1 0.000008710 -0.000000194 -0.000010409 19 1 0.000008709 0.000000194 -0.000010410 ------------------------------------------------------------------- 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 = 0.021601829 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.16861 # 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 0.943064 -0.743916 -1.012273 2 6 0 0.943063 0.743915 -1.012273 3 6 0 1.967851 1.416341 -0.194911 4 6 0 2.872358 0.729149 0.528462 5 6 0 2.872358 -0.729148 0.528462 6 6 0 1.967852 -1.416341 -0.194911 7 6 0 0.057427 -1.470158 -1.714654 8 6 0 0.057425 1.470157 -1.714652 9 1 0 1.958199 2.506451 -0.206992 10 1 0 3.628432 1.228945 1.132420 11 1 0 3.628432 -1.228944 1.132421 12 1 0 1.958200 -2.506451 -0.206991 13 1 0 -0.717465 -1.039460 -2.333560 14 1 0 -0.717468 1.039458 -2.333558 15 16 0 -2.121606 -0.000005 0.890440 16 8 0 -2.007934 0.000007 2.291102 17 8 0 -3.134878 0.000005 -0.084822 18 1 0 0.049434 2.549970 -1.726065 19 1 0 0.049438 -2.549971 -1.726067 --------------------------------------------------------------------- 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 3.683195 4.461803 5.059878 5.059876 16 O 4.491558 4.491555 4.898278 5.239827 5.239829 17 O 4.247728 4.247725 5.296789 6.082322 6.082324 18 H 3.486797 2.137734 2.703677 4.045637 4.878975 19 H 2.137734 3.486797 4.664374 4.878976 4.045637 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 3.700817 3.700818 4.912381 5.884880 16 O 4.898283 4.740589 4.740581 5.315350 5.884000 17 O 5.296793 3.874086 3.874079 5.677731 6.980998 18 H 4.664374 4.020152 1.079903 2.439848 4.767103 19 H 2.703677 1.079903 4.020152 5.614122 5.938043 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 5.884878 4.912376 3.666913 3.666912 0.000000 16 O 5.884002 5.315357 4.912566 4.912559 1.405267 17 O 6.981000 5.677737 3.461387 3.461379 1.406363 18 H 5.938043 5.614122 3.720375 1.799676 4.249927 19 H 4.767103 2.439848 1.799676 3.720375 4.249925 16 17 18 19 16 O 0.000000 17 O 2.629642 0.000000 18 H 5.183888 4.397253 0.000000 19 H 5.183900 4.397264 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): 1.3963875 0.5632221 0.5347259 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6015219824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleIRC.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) = -0.133894503489E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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= 54 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 0.000068452 -0.000002022 -0.000079437 2 6 0.000068450 0.000002023 -0.000079432 3 6 0.000043005 -0.000002847 -0.000044717 4 6 0.000013214 0.000001787 -0.000014812 5 6 0.000013214 -0.000001788 -0.000014812 6 6 0.000043005 0.000002847 -0.000044718 7 6 0.000093755 0.000002392 -0.000106915 8 6 0.000093752 -0.000002392 -0.000106913 9 1 0.000003693 -0.000000311 -0.000004017 10 1 -0.000001739 -0.000000396 0.000000015 11 1 -0.000001739 0.000000396 0.000000014 12 1 0.000003693 0.000000311 -0.000004018 13 1 0.000010255 -0.000000101 -0.000010373 14 1 0.000010256 0.000000100 -0.000010374 15 16 -0.000220803 -0.000000022 0.000370968 16 8 -0.000369750 0.000000014 0.000126195 17 8 0.000113573 0.000000009 0.000041930 18 1 0.000007855 -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 = 0.024599704 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.41290 # 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 -14.41290 2 -0.01735 -14.16861 3 -0.01731 -13.92431 4 -0.01727 -13.68002 5 -0.01722 -13.43572 6 -0.01717 -13.19143 7 -0.01712 -12.94713 8 -0.01706 -12.70283 9 -0.01700 -12.45852 10 -0.01694 -12.21422 11 -0.01688 -11.96992 12 -0.01681 -11.72562 13 -0.01673 -11.48131 14 -0.01666 -11.23701 15 -0.01658 -10.99270 16 -0.01650 -10.74840 17 -0.01641 -10.50409 18 -0.01632 -10.25979 19 -0.01623 -10.01548 20 -0.01614 -9.77118 21 -0.01604 -9.52687 22 -0.01593 -9.28257 23 -0.01583 -9.03826 24 -0.01572 -8.79396 25 -0.01560 -8.54965 26 -0.01549 -8.30535 27 -0.01536 -8.06105 28 -0.01523 -7.81674 29 -0.01510 -7.57244 30 -0.01495 -7.32814 31 -0.01480 -7.08384 32 -0.01464 -6.83953 33 -0.01447 -6.59523 34 -0.01429 -6.35093 35 -0.01409 -6.10662 36 -0.01388 -5.86232 37 -0.01366 -5.61802 38 -0.01341 -5.37372 39 -0.01315 -5.12942 40 -0.01286 -4.88513 41 -0.01255 -4.64085 42 -0.01221 -4.39657 43 -0.01184 -4.15231 44 -0.01143 -3.90805 45 -0.01098 -3.66380 46 -0.01049 -3.41955 47 -0.00995 -3.17531 48 -0.00935 -2.93107 49 -0.00869 -2.68683 50 -0.00797 -2.44259 51 -0.00718 -2.19834 52 -0.00634 -1.95408 53 -0.00543 -1.70981 54 -0.00448 -1.46554 55 -0.00351 -1.22127 56 -0.00254 -0.97700 57 -0.00162 -0.73273 58 -0.00082 -0.48847 59 -0.00023 -0.24425 60 0.00000 0.00000 61 -0.00030 0.24426 62 -0.00137 0.48848 63 -0.00339 0.73274 64 -0.00647 0.97702 65 -0.01052 1.22130 66 -0.01535 1.46557 67 -0.02076 1.70984 68 -0.02654 1.95412 69 -0.03251 2.19839 70 -0.03853 2.44266 71 -0.04447 2.68693 72 -0.05023 2.93121 73 -0.05571 3.17547 74 -0.06082 3.41973 75 -0.06548 3.66397 76 -0.06964 3.90818 77 -0.07325 4.15231 78 -0.07630 4.39633 79 -0.07884 4.64020 80 -0.08093 4.88398 81 -0.08267 5.12781 82 -0.08414 5.37179 83 -0.08540 5.61584 84 -0.08648 5.85988 85 -0.08740 6.10386 86 -0.08822 6.34781 87 -0.08895 6.59178 88 -0.08963 6.83583 89 -0.09026 7.07997 90 -0.09087 7.32417 91 -0.09145 7.56843 92 -0.09202 7.81270 93 -0.09257 8.05699 94 -0.09310 8.30129 95 -0.09362 8.54559 96 -0.09413 8.78989 97 -0.09462 9.03419 98 -0.09510 9.27850 99 -0.09556 9.52280 100 -0.09601 9.76710 101 -0.09645 10.01141 102 -0.09687 10.25571 103 -0.09728 10.50001 104 -0.09768 10.74432 105 -0.09807 10.98862 106 -0.09845 11.23293 107 -0.09881 11.47723 108 -0.09916 11.72153 109 -0.09950 11.96584 110 -0.09983 12.21014 111 -0.10014 12.45445 112 -0.10045 12.69875 113 -0.10075 12.94305 114 -0.10103 13.18736 115 -0.10130 13.43166 116 -0.10157 13.67597 117 -0.10182 13.92027 118 -0.10207 14.16458 119 -0.10230 14.40888 120 -0.10252 14.65319 121 -0.10274 14.89749 122 -0.10295 15.14179 123 -0.10314 15.38610 124 -0.10333 15.63040 125 -0.10351 15.87471 126 -0.10369 16.11901 127 -0.10385 16.36331 128 -0.10400 16.60762 129 -0.10415 16.85192 130 -0.10429 17.09622 131 -0.10442 17.34053 132 -0.10455 17.58483 133 -0.10467 17.82914 134 -0.10478 18.07344 135 -0.10488 18.31775 136 -0.10498 18.56205 137 -0.10507 18.80635 138 -0.10515 19.05066 139 -0.10523 19.29496 140 -0.10529 19.53927 141 -0.10536 19.78358 142 -0.10541 20.02788 143 -0.10547 20.27219 144 -0.10551 20.51650 145 -0.10555 20.76080 -------------------------------------------------------------------------- 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 0.943064 -0.743916 -1.012273 2 6 0 0.943063 0.743915 -1.012273 3 6 0 1.967851 1.416341 -0.194911 4 6 0 2.872358 0.729149 0.528462 5 6 0 2.872358 -0.729148 0.528462 6 6 0 1.967852 -1.416341 -0.194911 7 6 0 0.057427 -1.470158 -1.714654 8 6 0 0.057425 1.470157 -1.714652 9 1 0 1.958199 2.506451 -0.206992 10 1 0 3.628432 1.228945 1.132420 11 1 0 3.628432 -1.228944 1.132421 12 1 0 1.958200 -2.506451 -0.206991 13 1 0 -0.717465 -1.039460 -2.333560 14 1 0 -0.717468 1.039458 -2.333558 15 16 0 -2.121606 -0.000005 0.890440 16 8 0 -2.007934 0.000007 2.291102 17 8 0 -3.134878 0.000005 -0.084822 18 1 0 0.049434 2.549970 -1.726065 19 1 0 0.049438 -2.549971 -1.726067 --------------------------------------------------------------------- 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 3.683195 4.461803 5.059878 5.059876 16 O 4.491558 4.491555 4.898278 5.239827 5.239829 17 O 4.247728 4.247725 5.296789 6.082322 6.082324 18 H 3.486797 2.137734 2.703677 4.045637 4.878975 19 H 2.137734 3.486797 4.664374 4.878976 4.045637 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 3.700817 3.700818 4.912381 5.884880 16 O 4.898283 4.740589 4.740581 5.315350 5.884000 17 O 5.296793 3.874086 3.874079 5.677731 6.980998 18 H 4.664374 4.020152 1.079903 2.439848 4.767103 19 H 2.703677 1.079903 4.020152 5.614122 5.938043 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 5.884878 4.912376 3.666913 3.666912 0.000000 16 O 5.884002 5.315357 4.912566 4.912559 1.405267 17 O 6.981000 5.677737 3.461387 3.461379 1.406363 18 H 5.938043 5.614122 3.720375 1.799676 4.249927 19 H 4.767103 2.439848 1.799676 3.720375 4.249925 16 17 18 19 16 O 0.000000 17 O 2.629642 0.000000 18 H 5.183888 4.397253 0.000000 19 H 5.183900 4.397264 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): 1.3963875 0.5632221 0.5347259 ********************************************************************** 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 4.174329 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133031 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 -0.174329 4 C -0.133031 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 -0.046656 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 -0.174329 4 C -0.133031 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 -0.046656 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= 0.0000 Z= -0.6505 Tot= 2.5798 N-N= 3.206015219824D+02 E-N=-5.697957633400D+02 KE=-3.403485703715D+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. A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI Job cpu time: 0 days 0 hours 13 minutes 29.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 15:33:04 2017.