Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8408. 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 17-Nov-2017 ****************************************** %nprocshared=6 Will use up to 6 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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 -1.36223 0.41796 0. C -1.36213 -1.04189 -0.00021 C -2.50766 -1.72571 0.5862 C -3.5589 -1.03627 1.09154 C -3.55901 0.41172 1.09172 C -2.50788 1.10145 0.58658 C -0.22104 1.10135 -0.34543 C -0.22086 -1.72503 -0.34588 H -2.48984 -2.81545 0.5859 H -4.4256 -1.54422 1.51331 H -4.42579 0.91943 1.51362 H -2.49022 2.1912 0.58655 H 0.47137 0.78057 -1.11797 H 0.47146 -1.40395 -1.11839 O 2.41961 -0.31205 0.4648 O 0.71561 -0.31248 2.38541 S 1.10461 -0.31214 1.01565 H -0.10469 2.15368 -0.11276 H -0.10434 -2.7774 -0.11351 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 -1.362229 0.417957 0.000000 2 6 0 -1.362128 -1.041886 -0.000206 3 6 0 -2.507661 -1.725708 0.586203 4 6 0 -3.558895 -1.036265 1.091538 5 6 0 -3.559007 0.411719 1.091724 6 6 0 -2.507875 1.101453 0.586575 7 6 0 -0.221043 1.101354 -0.345431 8 6 0 -0.220855 -1.725030 -0.345877 9 1 0 -2.489839 -2.815454 0.585901 10 1 0 -4.425599 -1.544221 1.513308 11 1 0 -4.425792 0.919433 1.513617 12 1 0 -2.490219 2.191201 0.586551 13 1 0 0.471373 0.780575 -1.117968 14 1 0 0.471460 -1.403951 -1.118389 15 8 0 2.419613 -0.312046 0.464795 16 8 0 0.715609 -0.312479 2.385413 17 16 0 1.104613 -0.312137 1.015647 18 1 0 -0.104694 2.153679 -0.112756 19 1 0 -0.104343 -2.777404 -0.113506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459843 0.000000 3 C 2.500190 1.457304 0.000000 4 C 2.851589 2.453105 1.354913 0.000000 5 C 2.453107 2.851588 2.435051 1.447984 0.000000 6 C 1.457306 2.500190 2.827161 2.435050 1.354912 7 C 1.374285 2.452495 3.753511 4.216106 3.699056 8 C 2.452501 1.374292 2.469465 3.699063 4.216118 9 H 3.474152 2.181925 1.089892 2.136367 3.437095 10 H 3.940112 3.453682 2.137977 1.089534 2.180462 11 H 3.453684 3.940110 3.396483 2.180462 1.089534 12 H 2.181925 3.474151 3.916948 3.437094 2.136367 13 H 2.177944 2.816466 4.249741 4.942255 4.611156 14 H 2.816480 2.177951 3.447365 4.611153 4.942259 15 O 3.879596 3.879492 5.127495 6.054738 6.054814 16 O 3.246713 3.246568 3.952701 4.524308 4.524427 17 S 2.765843 2.765737 3.902708 4.720003 4.720075 18 H 2.146355 3.435905 4.616540 4.853614 4.051848 19 H 3.435912 2.146365 2.715068 4.051867 4.853637 6 7 8 9 10 6 C 0.000000 7 C 2.469461 0.000000 8 C 3.753523 2.826384 0.000000 9 H 3.916949 4.621277 2.684311 0.000000 10 H 3.396482 5.303986 4.600993 2.494651 0.000000 11 H 2.137977 4.600986 5.303998 4.307894 2.463654 12 H 1.089891 2.684309 4.621288 5.006655 4.307894 13 H 3.447368 1.085888 2.711708 4.960178 6.025664 14 H 4.249752 2.711748 1.085894 3.696787 5.561177 15 O 5.127665 3.102778 3.102545 5.512208 7.033816 16 O 3.952957 3.214615 3.214376 4.447249 5.358150 17 S 3.902872 2.368091 2.367885 4.401291 5.687613 18 H 2.715055 1.084003 3.887444 5.556017 5.915130 19 H 4.616558 3.887438 1.084003 2.486204 4.779175 11 12 13 14 15 11 H 0.000000 12 H 2.494652 0.000000 13 H 5.561182 3.696793 0.000000 14 H 6.025666 4.960190 2.184526 0.000000 15 O 7.033928 5.512488 2.737626 2.737522 0.000000 16 O 5.358324 4.447657 3.678056 3.677982 2.567568 17 S 5.687716 4.401550 2.479380 2.479325 1.425715 18 H 4.779157 2.486195 1.796585 3.741655 3.575680 19 H 5.915155 5.556035 3.741605 1.796583 3.575301 16 17 18 19 16 O 0.000000 17 S 1.423932 0.000000 18 H 3.604952 2.969169 0.000000 19 H 3.604549 2.968855 4.931083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0052965 0.7011318 0.6546473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7127047105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.400173854973E-02 A.U. after 22 cycles NFock= 21 Conv=0.37D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.99D-06 Max=8.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.04D-08 Max=8.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.32D-08 Max=1.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 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 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30211 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948801 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 4.172170 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125510 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125515 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172167 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 O 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 S 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 4.412625 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412651 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 0.844515 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 O 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 S 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 0.824301 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824294 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.672881 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643915 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659572 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834117 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 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.834113 Mulliken charges: 1 1 C 0.051199 2 C 0.051209 3 C -0.172170 4 C -0.125510 5 C -0.125515 6 C -0.172167 7 C -0.412625 8 C -0.412651 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155485 13 H 0.175699 14 H 0.175706 15 O -0.672881 16 O -0.643915 17 S 1.340428 18 H 0.165883 19 H 0.165887 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051199 2 C 0.051209 3 C -0.016683 4 C 0.024717 5 C 0.024712 6 C -0.016682 7 C -0.071044 8 C -0.071058 15 O -0.672881 16 O -0.643915 17 S 1.340428 APT charges: 1 1 C 0.051199 2 C 0.051209 3 C -0.172170 4 C -0.125510 5 C -0.125515 6 C -0.172167 7 C -0.412625 8 C -0.412651 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155485 13 H 0.175699 14 H 0.175706 15 O -0.672881 16 O -0.643915 17 S 1.340428 18 H 0.165883 19 H 0.165887 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051199 2 C 0.051209 3 C -0.016683 4 C 0.024717 5 C 0.024712 6 C -0.016682 7 C -0.071044 8 C -0.071058 15 O -0.672881 16 O -0.643915 17 S 1.340428 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2221 Y= 0.0006 Z= -1.9530 Tot= 3.7678 N-N= 3.377127047105D+02 E-N=-6.035242955897D+02 KE=-3.434127500737D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.071 0.005 83.336 -27.278 -0.001 56.606 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002761 0.000000055 0.000001797 2 6 -0.000001597 -0.000001728 -0.000002392 3 6 -0.000000221 0.000000004 -0.000000157 4 6 0.000000014 0.000000120 0.000000099 5 6 0.000000735 -0.000000001 -0.000000358 6 6 -0.000000702 -0.000000349 0.000000097 7 6 -0.000001873 -0.000001219 -0.000001313 8 6 0.000000698 0.000000736 0.000000929 9 1 0.000000088 0.000000178 -0.000000012 10 1 0.000000187 -0.000000014 -0.000000137 11 1 -0.000000088 0.000000102 0.000000035 12 1 0.000000020 0.000000085 0.000000074 13 1 0.000001081 0.000000206 0.000001353 14 1 -0.000001235 -0.000000254 0.000000092 15 8 0.000000648 0.000000656 -0.000000317 16 8 -0.000000152 0.000000452 0.000002305 17 16 0.000000777 0.000002656 -0.000001754 18 1 0.000000518 -0.000000244 0.000000436 19 1 -0.000001660 -0.000001443 -0.000000777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002761 RMS 0.000001027 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 -0.701773 0.727263 -0.663402 2 6 0 -0.701673 -0.726982 -0.663607 3 6 0 -1.843854 -1.412923 -0.080458 4 6 0 -2.896696 -0.722973 0.425943 5 6 0 -2.896808 0.722639 0.426129 6 6 0 -1.844067 1.412880 -0.080085 7 6 0 0.453870 1.404768 -0.998107 8 6 0 0.454058 -1.404235 -0.998548 9 1 0 -1.826309 -2.502537 -0.080610 10 1 0 -3.762553 -1.232522 0.847457 11 1 0 -3.762746 1.231946 0.847766 12 1 0 -1.826688 2.502496 -0.079959 13 1 0 1.125719 1.095650 -1.794252 14 1 0 1.125806 -1.094815 -1.794671 15 8 0 3.080205 0.000060 -0.198803 16 8 0 1.379257 -0.000371 1.716045 17 16 0 1.758963 -0.000030 0.341446 18 1 0 0.572112 2.455447 -0.758146 19 1 0 0.572458 -2.454968 -0.758896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454245 0.000000 3 C 2.494909 1.454358 0.000000 4 C 2.847375 2.450564 1.356816 0.000000 5 C 2.450567 2.847374 2.434331 1.445611 0.000000 6 C 1.454361 2.494909 2.825803 2.434330 1.356816 7 C 1.380779 2.447759 3.749799 4.216810 3.704158 8 C 2.447764 1.380786 2.474543 3.704166 4.216823 9 H 3.469270 2.181121 1.089755 2.137562 3.435769 10 H 3.935966 3.450779 2.138920 1.089505 2.179377 11 H 3.450781 3.935964 3.396922 2.179377 1.089505 12 H 2.181122 3.469269 3.915456 3.435768 2.137562 13 H 2.180426 2.817748 4.248340 4.941303 4.609767 14 H 2.817762 2.180432 3.443632 4.609763 4.941306 15 O 3.879179 3.879076 5.124147 6.052803 6.052878 16 O 3.243749 3.243606 3.951097 4.524411 4.524528 17 S 2.755703 2.755598 3.892886 4.712213 4.712284 18 H 2.149042 3.429186 4.610904 4.851500 4.054446 19 H 3.429195 2.149052 2.717480 4.054464 4.851522 6 7 8 9 10 6 C 0.000000 7 C 2.474539 0.000000 8 C 3.749812 2.809002 0.000000 9 H 3.915457 4.616064 2.692388 0.000000 10 H 3.396921 5.304679 4.606195 2.494652 0.000000 11 H 2.138919 4.606187 5.304692 4.307903 2.464468 12 H 1.089754 2.692387 4.616075 5.005033 4.307903 13 H 3.443637 1.086638 2.708080 4.959636 6.024468 14 H 4.248351 2.708122 1.086645 3.692515 5.558404 15 O 5.124315 3.083784 3.083550 5.509160 7.031163 16 O 3.951352 3.193333 3.193093 4.445723 5.358250 17 S 3.893049 2.339044 2.338835 4.392590 5.679984 18 H 2.717468 1.084200 3.868963 5.549152 5.913408 19 H 4.610924 3.868959 1.084201 2.493275 4.781952 11 12 13 14 15 11 H 0.000000 12 H 2.494653 0.000000 13 H 5.558410 3.692523 0.000000 14 H 6.024469 4.959647 2.190465 0.000000 15 O 7.031274 5.509437 2.750598 2.750494 0.000000 16 O 5.358424 4.446129 3.686154 3.686078 2.561224 17 S 5.680088 4.392848 2.482482 2.482425 1.427427 18 H 4.781934 2.493269 1.796955 3.739696 3.554197 19 H 5.913433 5.549171 3.739645 1.796953 3.553823 16 17 18 19 16 O 0.000000 17 S 1.426079 0.000000 18 H 3.578289 2.940593 0.000000 19 H 3.577891 2.940283 4.910415 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207532 0.7029854 0.6561004 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0036196290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.chk" B after Tr= 1.252273 0.589795 -1.257079 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) = 0.369912375658E-02 A.U. after 17 cycles NFock= 16 Conv=0.26D-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=1.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=6.68D-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=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=9.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=7.63D-08 Max=8.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.60D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=4.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001045515 -0.000972896 0.000640408 2 6 -0.001050083 0.000970782 0.000636525 3 6 0.000522996 0.000139630 -0.000493613 4 6 -0.000231262 0.000527579 -0.000002677 5 6 -0.000230408 -0.000527496 -0.000003265 6 6 0.000522682 -0.000139808 -0.000493242 7 6 0.003554118 -0.002006548 0.002773697 8 6 0.003556728 0.002005485 0.002777042 9 1 0.000018318 0.000016833 -0.000015562 10 1 0.000015167 -0.000004649 -0.000004617 11 1 0.000014891 0.000004746 -0.000004447 12 1 0.000018273 -0.000016568 -0.000015462 13 1 -0.000362541 0.000212497 -0.000126673 14 1 -0.000364816 -0.000212590 -0.000127904 15 8 -0.000666575 0.000000786 0.000507013 16 8 0.000315773 0.000000961 -0.001236764 17 16 -0.005029432 0.000003119 -0.005399206 18 1 0.000221986 -0.000203123 0.000294984 19 1 0.000219699 0.000201261 0.000293762 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399206 RMS 0.001407318 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 = 0.000004817 at pt 43 Maximum DWI gradient std dev = 0.054974086 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.24427 # 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 -0.704736 0.723941 -0.661146 2 6 0 -0.704645 -0.723666 -0.661359 3 6 0 -1.842389 -1.412167 -0.082167 4 6 0 -2.897311 -0.721354 0.425775 5 6 0 -2.897421 0.721021 0.425959 6 6 0 -1.842598 1.412123 -0.081792 7 6 0 0.466992 1.395928 -0.985899 8 6 0 0.467175 -1.395405 -0.986337 9 1 0 -1.825333 -2.501615 -0.081561 10 1 0 -3.761893 -1.232969 0.847287 11 1 0 -3.762086 1.232395 0.847593 12 1 0 -1.825707 2.501573 -0.080908 13 1 0 1.114915 1.101087 -1.807300 14 1 0 1.114978 -1.100259 -1.807733 15 8 0 3.078203 0.000064 -0.197200 16 8 0 1.380287 -0.000368 1.712293 17 16 0 1.751019 -0.000027 0.332918 18 1 0 0.584001 2.445875 -0.741485 19 1 0 0.584306 -2.445421 -0.742265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447607 0.000000 3 C 2.488460 1.450504 0.000000 4 C 2.842123 2.447377 1.359444 0.000000 5 C 2.447381 2.842121 2.433470 1.442375 0.000000 6 C 1.450509 2.488460 2.824291 2.433469 1.359443 7 C 1.389236 2.443509 3.746381 4.218322 3.710542 8 C 2.443512 1.389246 2.480301 3.710549 4.218334 9 H 3.463506 2.180187 1.089582 2.139125 3.433996 10 H 3.930785 3.447052 2.140208 1.089460 2.177821 11 H 3.447057 3.930783 3.397557 2.177820 1.089460 12 H 2.180190 3.463506 3.913777 3.433996 2.139125 13 H 2.183355 2.820231 4.247138 4.940231 4.607683 14 H 2.820235 2.183351 3.438151 4.607666 4.940221 15 O 3.879417 3.879326 5.120533 6.051059 6.051132 16 O 3.241167 3.241038 3.949545 4.524688 4.524803 17 S 2.746457 2.746366 3.883172 4.704882 4.704951 18 H 2.152290 3.422429 4.605058 4.849059 4.056889 19 H 3.422436 2.152296 2.718858 4.056893 4.849074 6 7 8 9 10 6 C 0.000000 7 C 2.480298 0.000000 8 C 3.746394 2.791332 0.000000 9 H 3.913777 4.611228 2.701466 0.000000 10 H 3.397557 5.306141 4.612329 2.494491 0.000000 11 H 2.140208 4.612324 5.306154 4.307803 2.465364 12 H 1.089581 2.701468 4.611241 5.003189 4.307803 13 H 3.438169 1.086938 2.706662 4.960111 6.023114 14 H 4.247139 2.706703 1.086945 3.686312 5.554332 15 O 5.120695 3.064132 3.063909 5.506037 7.028388 16 O 3.949793 3.172380 3.172146 4.444115 5.358130 17 S 3.883328 2.310128 2.309929 4.384066 5.672470 18 H 2.718863 1.084352 3.850848 5.542387 5.911419 19 H 4.605077 3.850854 1.084355 2.499210 4.783948 11 12 13 14 15 11 H 0.000000 12 H 2.494492 0.000000 13 H 5.554352 3.686333 0.000000 14 H 6.023103 4.960115 2.201346 0.000000 15 O 7.028498 5.506306 2.767522 2.767450 0.000000 16 O 5.358303 4.444511 3.697454 3.697395 2.555207 17 S 5.672572 4.384316 2.489501 2.489467 1.429141 18 H 4.783949 2.499231 1.796187 3.740840 3.535433 19 H 5.911437 5.542410 3.740798 1.796189 3.535112 16 17 18 19 16 O 0.000000 17 S 1.428327 0.000000 18 H 3.555166 2.915255 0.000000 19 H 3.554817 2.914994 4.891296 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360247 0.7046922 0.6575118 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2779571513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.chk" B after Tr= 0.000056 0.000000 0.000047 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) = 0.263366779592E-02 A.U. after 17 cycles NFock= 16 Conv=0.34D-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=7.93D-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= 42 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=3.34D-09 Max=3.42D-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 -0.002109899 -0.001978797 0.001449712 2 6 -0.002110966 0.001977280 0.001449518 3 6 0.001057418 0.000385928 -0.001121597 4 6 -0.000485437 0.001130816 -0.000036176 5 6 -0.000484781 -0.001130788 -0.000036611 6 6 0.001058620 -0.000385881 -0.001120905 7 6 0.008006872 -0.004968893 0.006707667 8 6 0.008005643 0.004966094 0.006708985 9 1 0.000045893 0.000042734 -0.000039285 10 1 0.000036021 -0.000017580 -0.000004011 11 1 0.000036034 0.000017629 -0.000004071 12 1 0.000046041 -0.000042750 -0.000039205 13 1 -0.000714215 0.000392906 -0.000448337 14 1 -0.000714402 -0.000393063 -0.000448057 15 8 -0.001571519 0.000001026 0.001177651 16 8 0.000750413 0.000001691 -0.002869951 17 16 -0.011925698 0.000002179 -0.012778447 18 1 0.000537214 -0.000454149 0.000726676 19 1 0.000536748 0.000453618 0.000726445 ------------------------------------------------------------------- Cartesian Forces: Max 0.012778447 RMS 0.003294148 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 = 0.000005570 at pt 69 Maximum DWI gradient std dev = 0.025422744 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.48850 # 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 -0.708140 0.720580 -0.658652 2 6 0 -0.708050 -0.720307 -0.658865 3 6 0 -1.840745 -1.411435 -0.084071 4 6 0 -2.898072 -0.719476 0.425669 5 6 0 -2.898181 0.719142 0.425853 6 6 0 -1.840952 1.411391 -0.083695 7 6 0 0.480536 1.387161 -0.973935 8 6 0 0.480717 -1.386643 -0.974370 9 1 0 -1.824389 -2.500706 -0.082343 10 1 0 -3.761137 -1.233434 0.847294 11 1 0 -3.761329 1.232861 0.847599 12 1 0 -1.824759 2.500664 -0.081689 13 1 0 1.102831 1.107870 -1.820574 14 1 0 1.102893 -1.107042 -1.821003 15 8 0 3.076162 0.000065 -0.195691 16 8 0 1.381245 -0.000366 1.708613 17 16 0 1.743254 -0.000025 0.324594 18 1 0 0.594896 2.436839 -0.726393 19 1 0 0.595193 -2.436394 -0.727178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440886 0.000000 3 C 2.481617 1.446044 0.000000 4 C 2.836427 2.443852 1.362566 0.000000 5 C 2.443857 2.836424 2.432602 1.438617 0.000000 6 C 1.446050 2.481617 2.822826 2.432601 1.362565 7 C 1.398815 2.439964 3.743306 4.220403 3.717712 8 C 2.439968 1.398826 2.486450 3.717720 4.220415 9 H 3.457575 2.179085 1.089395 2.140947 3.432013 10 H 3.925154 3.442841 2.141736 1.089404 2.175972 11 H 3.442846 3.925151 3.398375 2.175972 1.089404 12 H 2.179088 3.457574 3.912132 3.432012 2.140947 13 H 2.186246 2.823311 4.245819 4.938829 4.604958 14 H 2.823314 2.186240 3.431412 4.604940 4.938816 15 O 3.880002 3.879913 5.116714 6.049405 6.049477 16 O 3.238709 3.238584 3.947918 4.525000 4.525114 17 S 2.737768 2.737679 3.873517 4.697844 4.697912 18 H 2.155931 3.416109 4.599363 4.846690 4.059526 19 H 3.416117 2.155937 2.719912 4.059528 4.846705 6 7 8 9 10 6 C 0.000000 7 C 2.486447 0.000000 8 C 3.743320 2.773804 0.000000 9 H 3.912132 4.606856 2.711155 0.000000 10 H 3.398375 5.308124 4.619010 2.494233 0.000000 11 H 2.141735 4.619006 5.308138 4.307673 2.466294 12 H 1.089394 2.711158 4.606870 5.001369 4.307674 13 H 3.431433 1.087222 2.706600 4.961036 6.021412 14 H 4.245818 2.706641 1.087229 3.678888 5.549286 15 O 5.116873 3.044171 3.043950 5.502917 7.025524 16 O 3.948162 3.151598 3.151367 4.442444 5.357837 17 S 3.873671 2.281430 2.281231 4.375737 5.665053 18 H 2.719919 1.084518 3.833216 5.535981 5.909519 19 H 4.599383 3.833224 1.084521 2.504860 4.785780 11 12 13 14 15 11 H 0.000000 12 H 2.494234 0.000000 13 H 5.549308 3.678910 0.000000 14 H 6.021399 4.961039 2.214913 0.000000 15 O 7.025634 5.503183 2.785949 2.785878 0.000000 16 O 5.358010 4.442836 3.709563 3.709502 2.549337 17 S 5.665155 4.375983 2.497863 2.497826 1.430853 18 H 4.785783 2.504885 1.794822 3.743705 3.517981 19 H 5.909538 5.536006 3.743664 1.794823 3.517672 16 17 18 19 16 O 0.000000 17 S 1.430580 0.000000 18 H 3.533776 2.891645 0.000000 19 H 3.533438 2.891394 4.873233 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511461 0.7063257 0.6588769 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5423120285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = 0.605720641488E-03 A.U. after 15 cycles NFock= 14 Conv=0.76D-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=7.21D-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= 42 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.59D-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 -0.003435884 -0.003031322 0.002540497 2 6 -0.003436983 0.003029224 0.002540982 3 6 0.001728818 0.000671981 -0.001966235 4 6 -0.000844036 0.001956375 -0.000063354 5 6 -0.000843272 -0.001956403 -0.000063928 6 6 0.001730243 -0.000671611 -0.001965490 7 6 0.013404221 -0.008535310 0.011349911 8 6 0.013402653 0.008531189 0.011352943 9 1 0.000077657 0.000073235 -0.000057582 10 1 0.000066559 -0.000036114 0.000006966 11 1 0.000066586 0.000036174 0.000006927 12 1 0.000077843 -0.000073249 -0.000057476 13 1 -0.001154569 0.000665034 -0.000859208 14 1 -0.001154453 -0.000665071 -0.000859004 15 8 -0.002722235 0.000001247 0.001878670 16 8 0.001180725 0.000002481 -0.004807231 17 16 -0.019863919 0.000002825 -0.021309537 18 1 0.000860315 -0.000736353 0.001166195 19 1 0.000859732 0.000735667 0.001165952 ------------------------------------------------------------------- Cartesian Forces: Max 0.021309537 RMS 0.005518242 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 = 0.000003316 at pt 70 Maximum DWI gradient std dev = 0.010979853 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.73278 # 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 -0.711674 0.717472 -0.655958 2 6 0 -0.711586 -0.717201 -0.656171 3 6 0 -1.839000 -1.410738 -0.086127 4 6 0 -2.898940 -0.717435 0.425590 5 6 0 -2.899048 0.717101 0.425773 6 6 0 -1.839205 1.410695 -0.085750 7 6 0 0.494297 1.378355 -0.962074 8 6 0 0.494476 -1.377841 -0.962506 9 1 0 -1.823486 -2.499831 -0.082990 10 1 0 -3.760299 -1.233931 0.847449 11 1 0 -3.760491 1.233358 0.847753 12 1 0 -1.823855 2.499789 -0.082335 13 1 0 1.090020 1.115596 -1.833298 14 1 0 1.090083 -1.114768 -1.833724 15 8 0 3.074024 0.000066 -0.194282 16 8 0 1.382118 -0.000364 1.704888 17 16 0 1.735599 -0.000024 0.316372 18 1 0 0.605231 2.428089 -0.712285 19 1 0 0.605522 -2.427652 -0.713072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434674 0.000000 3 C 2.474843 1.441182 0.000000 4 C 2.830695 2.440231 1.366015 0.000000 5 C 2.440235 2.830692 2.431757 1.434536 0.000000 6 C 1.441187 2.474843 2.821432 2.431757 1.366014 7 C 1.408843 2.437024 3.740400 4.222795 3.725341 8 C 2.437029 1.408855 2.492836 3.725349 4.222808 9 H 3.451878 2.177757 1.089208 2.142940 3.429916 10 H 3.919479 3.438391 2.143412 1.089345 2.173956 11 H 3.438396 3.919476 3.399338 2.173956 1.089345 12 H 2.177760 3.451877 3.910558 3.429916 2.142940 13 H 2.188774 2.826757 4.244305 4.937041 4.601615 14 H 2.826759 2.188767 3.423626 4.601595 4.937027 15 O 3.880635 3.880548 5.112716 6.047756 6.047826 16 O 3.236178 3.236054 3.946199 4.525290 4.525403 17 S 2.729354 2.729266 3.863919 4.691008 4.691076 18 H 2.159542 3.410280 4.593793 4.844409 4.062343 19 H 3.410290 2.159549 2.720820 4.062345 4.844424 6 7 8 9 10 6 C 0.000000 7 C 2.492834 0.000000 8 C 3.740415 2.756197 0.000000 9 H 3.910558 4.602742 2.721279 0.000000 10 H 3.399338 5.310366 4.625987 2.493885 0.000000 11 H 2.143411 4.625982 5.310381 4.307548 2.467289 12 H 1.089208 2.721283 4.602757 4.999620 4.307548 13 H 3.423648 1.087639 2.707431 4.962198 6.019324 14 H 4.244302 2.707471 1.087646 3.670470 5.543382 15 O 5.112874 3.023935 3.023717 5.499771 7.022529 16 O 3.946441 3.130780 3.130550 4.440692 5.357363 17 S 3.864072 2.252817 2.252620 4.367564 5.657690 18 H 2.720829 1.084732 3.815755 5.529836 5.907708 19 H 4.593814 3.815765 1.084736 2.510437 4.787544 11 12 13 14 15 11 H 0.000000 12 H 2.493886 0.000000 13 H 5.543406 3.670494 0.000000 14 H 6.019309 4.962199 2.230364 0.000000 15 O 7.022638 5.500033 2.804827 2.804754 0.000000 16 O 5.357534 4.441080 3.721484 3.721418 2.543500 17 S 5.657791 4.367808 2.506484 2.506443 1.432533 18 H 4.787550 2.510466 1.792854 3.747605 3.501223 19 H 5.907727 5.529862 3.747566 1.792854 3.500923 16 17 18 19 16 O 0.000000 17 S 1.432803 0.000000 18 H 3.513355 2.869077 0.000000 19 H 3.513027 2.868834 4.855741 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662676 0.7079305 0.6602125 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8040811541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.247069084827E-02 A.U. after 15 cycles NFock= 14 Conv=0.46D-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=6.46D-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=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.56D-08 Max=8.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.35D-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 -0.004655952 -0.003725516 0.003774341 2 6 -0.004656968 0.003722782 0.003775272 3 6 0.002408833 0.000909053 -0.002888193 4 6 -0.001251247 0.002832504 -0.000104708 5 6 -0.001250318 -0.002832570 -0.000105457 6 6 0.002410450 -0.000908407 -0.002887442 7 6 0.018865042 -0.012203171 0.016060493 8 6 0.018862978 0.012197523 0.016064911 9 1 0.000104354 0.000098930 -0.000068698 10 1 0.000101038 -0.000058326 0.000024762 11 1 0.000101084 0.000058386 0.000024740 12 1 0.000104572 -0.000098929 -0.000068566 13 1 -0.001601972 0.000977300 -0.001203908 14 1 -0.001601746 -0.000977289 -0.001203567 15 8 -0.004044912 0.000001479 0.002482855 16 8 0.001503184 0.000003299 -0.006939799 17 16 -0.027750141 0.000003839 -0.029895784 18 1 0.001176240 -0.001012914 0.001579536 19 1 0.001175480 0.001012027 0.001579213 ------------------------------------------------------------------- Cartesian Forces: Max 0.029895784 RMS 0.007758143 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 = 0.000002989 at pt 13 Maximum DWI gradient std dev = 0.007487017 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 0.97706 # 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 -0.715054 0.714838 -0.653103 2 6 0 -0.714965 -0.714569 -0.653315 3 6 0 -1.837243 -1.410094 -0.088278 4 6 0 -2.899870 -0.715337 0.425498 5 6 0 -2.899978 0.715003 0.425680 6 6 0 -1.837448 1.410051 -0.087900 7 6 0 0.508093 1.369410 -0.950177 8 6 0 0.508271 -1.368900 -0.950606 9 1 0 -1.822645 -2.499018 -0.083540 10 1 0 -3.759399 -1.234472 0.847709 11 1 0 -3.759591 1.233900 0.848013 12 1 0 -1.823012 2.498976 -0.082884 13 1 0 1.076980 1.123910 -1.844841 14 1 0 1.077045 -1.123081 -1.845265 15 8 0 3.071737 0.000066 -0.192964 16 8 0 1.382895 -0.000362 1.701002 17 16 0 1.727984 -0.000023 0.308148 18 1 0 0.615423 2.419405 -0.698606 19 1 0 0.615706 -2.418975 -0.699396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429406 0.000000 3 C 2.468537 1.436151 0.000000 4 C 2.825280 2.436729 1.369609 0.000000 5 C 2.436733 2.825276 2.430967 1.430341 0.000000 6 C 1.436156 2.468536 2.820146 2.430966 1.369609 7 C 1.418734 2.434536 3.737528 4.225265 3.733119 8 C 2.434542 1.418746 2.499348 3.733127 4.225279 9 H 3.446742 2.176203 1.089032 2.145006 3.427811 10 H 3.914114 3.433941 2.145134 1.089290 2.171904 11 H 3.433946 3.914110 3.400407 2.171903 1.089290 12 H 2.176206 3.446741 3.909100 3.427811 2.145006 13 H 2.190654 2.830337 4.242568 4.934836 4.597681 14 H 2.830337 2.190645 3.415033 4.597659 4.934820 15 O 3.881032 3.880946 5.108581 6.046023 6.046093 16 O 3.233374 3.233252 3.944382 4.525503 4.525615 17 S 2.720931 2.720843 3.854387 4.684281 4.684347 18 H 2.162819 3.404963 4.588369 4.842262 4.065347 19 H 3.404974 2.162825 2.721813 4.065347 4.842278 6 7 8 9 10 6 C 0.000000 7 C 2.499346 0.000000 8 C 3.737543 2.738311 0.000000 9 H 3.909100 4.598710 2.731691 0.000000 10 H 3.400407 5.312634 4.633035 2.493456 0.000000 11 H 2.145134 4.633031 5.312649 4.307462 2.468371 12 H 1.089032 2.731696 4.598727 4.997994 4.307462 13 H 3.415056 1.088268 2.708725 4.963427 6.016839 14 H 4.242564 2.708763 1.088276 3.661294 5.536759 15 O 5.108737 3.003456 3.003240 5.496578 7.019367 16 O 3.944622 3.109712 3.109484 4.438846 5.356708 17 S 3.854539 2.224155 2.223957 4.359514 5.650342 18 H 2.721824 1.085033 3.798189 5.523890 5.906011 19 H 4.588391 3.798202 1.085037 2.516196 4.789377 11 12 13 14 15 11 H 0.000000 12 H 2.493457 0.000000 13 H 5.536784 3.661318 0.000000 14 H 6.016822 4.963427 2.246990 0.000000 15 O 7.019474 5.496838 2.823257 2.823181 0.000000 16 O 5.356879 4.439231 3.732369 3.732298 2.537577 17 S 5.650443 4.359756 2.514437 2.514391 1.434149 18 H 4.789384 2.516229 1.790307 3.751950 3.484588 19 H 5.906030 5.523918 3.751913 1.790305 3.484297 16 17 18 19 16 O 0.000000 17 S 1.434967 0.000000 18 H 3.493194 2.846924 0.000000 19 H 3.492875 2.846688 4.838380 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815453 0.7095491 0.6615353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0700637808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.652161988251E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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=5.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.59D-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=5.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.81D-08 Max=8.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.41D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.63D-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 -0.005338251 -0.003811364 0.004955520 2 6 -0.005339091 0.003808119 0.004956682 3 6 0.002924005 0.001034594 -0.003704767 4 6 -0.001614882 0.003530877 -0.000190970 5 6 -0.001613787 -0.003530984 -0.000191862 6 6 0.002925797 -0.001033720 -0.003704063 7 6 0.023437661 -0.015516583 0.020259656 8 6 0.023434729 0.015509162 0.020264982 9 1 0.000119061 0.000112755 -0.000074318 10 1 0.000132637 -0.000081135 0.000043237 11 1 0.000132687 0.000081202 0.000043241 12 1 0.000119309 -0.000112763 -0.000074164 13 1 -0.001951884 0.001255994 -0.001365205 14 1 -0.001951502 -0.001255920 -0.001364766 15 8 -0.005422121 0.000001753 0.002905967 16 8 0.001652053 0.000004137 -0.009116280 17 16 -0.034588637 0.000004988 -0.037538250 18 1 0.001471573 -0.001260623 0.001947869 19 1 0.001470642 0.001259513 0.001947493 ------------------------------------------------------------------- Cartesian Forces: Max 0.037538250 RMS 0.009707914 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 = 0.000005116 at pt 27 Maximum DWI gradient std dev = 0.005917564 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 1.22135 # 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 -0.718071 0.712762 -0.650111 2 6 0 -0.717983 -0.712495 -0.650322 3 6 0 -1.835547 -1.409524 -0.090473 4 6 0 -2.900827 -0.713274 0.425361 5 6 0 -2.900933 0.712940 0.425543 6 6 0 -1.835751 1.409481 -0.090095 7 6 0 0.521785 1.360276 -0.938150 8 6 0 0.521961 -1.359771 -0.938576 9 1 0 -1.821887 -2.498292 -0.084028 10 1 0 -3.758462 -1.235061 0.848034 11 1 0 -3.758654 1.234489 0.848339 12 1 0 -1.822252 2.498250 -0.083370 13 1 0 1.064164 1.132507 -1.854740 14 1 0 1.064231 -1.131677 -1.855160 15 8 0 3.069265 0.000067 -0.191730 16 8 0 1.383568 -0.000360 1.696870 17 16 0 1.720365 -0.000022 0.299846 18 1 0 0.625769 2.410638 -0.684946 19 1 0 0.626046 -2.410216 -0.685739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425256 0.000000 3 C 2.462934 1.431164 0.000000 4 C 2.820397 2.433495 1.373197 0.000000 5 C 2.433499 2.820394 2.430262 1.426213 0.000000 6 C 1.431169 2.462933 2.819005 2.430261 1.373196 7 C 1.428105 2.432334 3.734616 4.227652 3.740816 8 C 2.432341 1.428117 2.505913 3.740823 4.227666 9 H 3.442343 2.174481 1.088873 2.147062 3.425786 10 H 3.909275 3.429673 2.146820 1.089245 2.169922 11 H 3.429678 3.909272 3.401545 2.169921 1.089245 12 H 2.174483 3.442343 3.907802 3.425787 2.147063 13 H 2.191730 2.833849 4.240623 4.932232 4.593226 14 H 2.833849 2.191720 3.405882 4.593204 4.932215 15 O 3.880974 3.880889 5.104349 6.044142 6.044211 16 O 3.230131 3.230010 3.942466 4.525596 4.525707 17 S 2.712278 2.712191 3.844939 4.677595 4.677661 18 H 2.165618 3.400121 4.583133 4.840298 4.068537 19 H 3.400134 2.165624 2.723080 4.068536 4.840313 6 7 8 9 10 6 C 0.000000 7 C 2.505911 0.000000 8 C 3.734633 2.720047 0.000000 9 H 3.907803 4.594657 2.742282 0.000000 10 H 3.401545 5.314766 4.639995 2.492953 0.000000 11 H 2.146820 4.639991 5.314782 4.307439 2.469551 12 H 1.088873 2.742288 4.594675 4.996542 4.307439 13 H 3.405905 1.089124 2.710127 4.964616 6.013991 14 H 4.240617 2.710163 1.089133 3.651606 5.529586 15 O 5.104503 2.982778 2.982565 5.493338 7.016018 16 O 3.942703 3.088258 3.088032 4.436913 5.355883 17 S 3.845090 2.195368 2.195172 4.351582 5.642994 18 H 2.723094 1.085443 3.780355 5.518126 5.904459 19 H 4.583156 3.780369 1.085448 2.522338 4.791384 11 12 13 14 15 11 H 0.000000 12 H 2.492954 0.000000 13 H 5.529612 3.651630 0.000000 14 H 6.013973 4.964614 2.264183 0.000000 15 O 7.016125 5.493596 2.840502 2.840423 0.000000 16 O 5.356053 4.437295 3.741570 3.741493 2.531479 17 S 5.643094 4.351822 2.521005 2.520954 1.435680 18 H 4.791393 2.522375 1.787241 3.756281 3.467677 19 H 5.904478 5.518156 3.756248 1.787237 3.467395 16 17 18 19 16 O 0.000000 17 S 1.437049 0.000000 18 H 3.472783 2.824755 0.000000 19 H 3.472473 2.824526 4.820854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0970983 0.7112120 0.6628567 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3451684620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.113609570113E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-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=2.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-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=9.44D-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=8.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.18D-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 -0.005336246 -0.003364762 0.005968347 2 6 -0.005336895 0.003361146 0.005969533 3 6 0.003192820 0.001030445 -0.004307463 4 6 -0.001876516 0.003932799 -0.000336889 5 6 -0.001875286 -0.003932922 -0.000337853 6 6 0.003194742 -0.001029428 -0.004306823 7 6 0.026667166 -0.018204075 0.023650730 8 6 0.026663110 0.018194743 0.023656416 9 1 0.000119902 0.000113012 -0.000077707 10 1 0.000156600 -0.000101697 0.000057224 11 1 0.000156653 0.000101773 0.000057257 12 1 0.000120177 -0.000113035 -0.000077534 13 1 -0.002147489 0.001457343 -0.001319507 14 1 -0.002146946 -0.001457233 -0.001319015 15 8 -0.006744709 0.000002049 0.003123873 16 8 0.001614960 0.000004940 -0.011205264 17 16 -0.039889277 0.000006214 -0.043721678 18 1 0.001734157 -0.001466405 0.002263382 19 1 0.001733077 0.001465092 0.002262973 ------------------------------------------------------------------- Cartesian Forces: Max 0.043721678 RMS 0.011220233 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 = 0.004697830 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 1.46564 # 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 -0.720611 0.711229 -0.646989 2 6 0 -0.720523 -0.710964 -0.647199 3 6 0 -1.833956 -1.409044 -0.092674 4 6 0 -2.901782 -0.711306 0.425153 5 6 0 -2.901889 0.710972 0.425334 6 6 0 -1.834159 1.409002 -0.092296 7 6 0 0.535276 1.350958 -0.925950 8 6 0 0.535450 -1.350457 -0.926374 9 1 0 -1.821234 -2.497673 -0.084486 10 1 0 -3.757510 -1.235695 0.848385 11 1 0 -3.757701 1.235123 0.848690 12 1 0 -1.821598 2.497630 -0.083828 13 1 0 1.051944 1.141162 -1.862717 14 1 0 1.052015 -1.140331 -1.863134 15 8 0 3.066590 0.000068 -0.190582 16 8 0 1.384125 -0.000358 1.692436 17 16 0 1.712725 -0.000021 0.291429 18 1 0 0.636434 2.401721 -0.671051 19 1 0 0.636705 -2.401307 -0.671846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422193 0.000000 3 C 2.458121 1.426375 0.000000 4 C 2.816133 2.430603 1.376676 0.000000 5 C 2.430607 2.816129 2.429667 1.422278 0.000000 6 C 1.426380 2.458120 2.818045 2.429667 1.376675 7 C 1.436776 2.430279 3.731651 4.229868 3.748287 8 C 2.430287 1.436788 2.512484 3.748294 4.229882 9 H 3.438725 2.172680 1.088734 2.149051 3.423906 10 H 3.905050 3.425698 2.148419 1.089210 2.168080 11 H 3.425703 3.905047 3.402731 2.168080 1.089211 12 H 2.172683 3.438725 3.906703 3.423906 2.149051 13 H 2.191983 2.837163 4.238516 4.929294 4.588359 14 H 2.837162 2.191973 3.396404 4.588337 4.929276 15 O 3.880328 3.880244 5.100052 6.042073 6.042141 16 O 3.226326 3.226205 3.940439 4.525534 4.525644 17 S 2.703262 2.703176 3.835599 4.670919 4.670985 18 H 2.167928 3.395690 4.578130 4.838551 4.071906 19 H 3.395704 2.167934 2.724737 4.071904 4.838567 6 7 8 9 10 6 C 0.000000 7 C 2.512483 0.000000 8 C 3.731668 2.701415 0.000000 9 H 3.906704 4.590551 2.752969 0.000000 10 H 3.402732 5.316677 4.646768 2.492389 0.000000 11 H 2.148419 4.646765 5.316693 4.307492 2.470818 12 H 1.088734 2.752977 4.590571 4.995303 4.307493 13 H 3.396427 1.090180 2.711397 4.965720 6.010855 14 H 4.238509 2.711430 1.090189 3.641638 5.522043 15 O 5.100205 2.961962 2.961752 5.490063 7.012482 16 O 3.940675 3.066358 3.066135 4.434903 5.354894 17 S 3.835749 2.166458 2.166264 4.343782 5.635651 18 H 2.724753 1.085961 3.762211 5.512554 5.903069 19 H 4.578155 3.762226 1.085966 2.528981 4.793630 11 12 13 14 15 11 H 0.000000 12 H 2.492390 0.000000 13 H 5.522069 3.641662 0.000000 14 H 6.010835 4.965717 2.281493 0.000000 15 O 7.012588 5.490318 2.856033 2.855950 0.000000 16 O 5.355063 4.435282 3.748670 3.748588 2.525163 17 S 5.635750 4.344021 2.525723 2.525665 1.437110 18 H 4.793641 2.529022 1.783740 3.760306 3.450281 19 H 5.903089 5.512586 3.760277 1.783735 3.450008 16 17 18 19 16 O 0.000000 17 S 1.439027 0.000000 18 H 3.451825 2.802344 0.000000 19 H 3.451525 2.802123 4.803028 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129949 0.7129367 0.6641826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6321986185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.167700864160E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-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=7.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.11D-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 -0.004758428 -0.002626164 0.006791310 2 6 -0.004758927 0.002622277 0.006792368 3 6 0.003233156 0.000913451 -0.004676405 4 6 -0.002023329 0.004040412 -0.000539572 5 6 -0.002022042 -0.004040492 -0.000540528 6 6 0.003235180 -0.000912413 -0.004675824 7 6 0.028557222 -0.020162583 0.026179551 8 6 0.028551893 0.020151316 0.026185109 9 1 0.000108954 0.000101906 -0.000081833 10 1 0.000171405 -0.000117996 0.000063767 11 1 0.000171481 0.000118071 0.000063816 12 1 0.000109251 -0.000101924 -0.000081645 13 1 -0.002184450 0.001573517 -0.001109630 14 1 -0.002183789 -0.001573430 -0.001109132 15 8 -0.007935537 0.000002338 0.003145634 16 8 0.001409914 0.000005664 -0.013116022 17 16 -0.043589018 0.000007544 -0.048340133 18 1 0.001954136 -0.001623440 0.002524815 19 1 0.001952928 0.001621948 0.002524355 ------------------------------------------------------------------- Cartesian Forces: Max 0.048340133 RMS 0.012283083 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 = 0.000004986 at pt 29 Maximum DWI gradient std dev = 0.003791229 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.70992 # 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 -0.722621 0.710171 -0.643731 2 6 0 -0.722534 -0.709908 -0.643941 3 6 0 -1.832490 -1.408667 -0.094854 4 6 0 -2.902720 -0.709473 0.424855 5 6 0 -2.902826 0.709139 0.425036 6 6 0 -1.832692 1.408625 -0.094476 7 6 0 0.548503 1.341497 -0.913561 8 6 0 0.548675 -1.341002 -0.913982 9 1 0 -1.820702 -2.497173 -0.084946 10 1 0 -3.756563 -1.236362 0.848727 11 1 0 -3.756754 1.235791 0.849032 12 1 0 -1.821064 2.497130 -0.084286 13 1 0 1.040611 1.149727 -1.868650 14 1 0 1.040685 -1.148895 -1.869064 15 8 0 3.063705 0.000069 -0.189530 16 8 0 1.384553 -0.000356 1.687668 17 16 0 1.705063 -0.000019 0.282883 18 1 0 0.647487 2.392643 -0.656763 19 1 0 0.647751 -2.392238 -0.657561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420079 0.000000 3 C 2.454089 1.421887 0.000000 4 C 2.812490 2.428072 1.379986 0.000000 5 C 2.428076 2.812486 2.429199 1.418612 0.000000 6 C 1.421892 2.454088 2.817292 2.429199 1.379985 7 C 1.444693 2.428269 3.728647 4.231876 3.755448 8 C 2.428280 1.444705 2.519027 3.755454 4.231891 9 H 3.435852 2.170890 1.088615 2.150937 3.422208 10 H 3.901439 3.422067 2.149905 1.089187 2.166416 11 H 3.422072 3.901436 3.403949 2.166415 1.089187 12 H 2.170893 3.435851 3.905828 3.422209 2.150937 13 H 2.191488 2.840217 4.236323 4.926119 4.583209 14 H 2.840214 2.191478 3.386803 4.583186 4.926100 15 O 3.879022 3.878938 5.095707 6.039797 6.039864 16 O 3.221871 3.221751 3.938285 4.525290 4.525399 17 S 2.693815 2.693728 3.826390 4.664241 4.664306 18 H 2.169810 3.391599 4.573400 4.837044 4.075438 19 H 3.391615 2.169816 2.726838 4.075434 4.837060 6 7 8 9 10 6 C 0.000000 7 C 2.519027 0.000000 8 C 3.728666 2.682499 0.000000 9 H 3.905828 4.586406 2.763689 0.000000 10 H 3.403949 5.318328 4.653296 2.491776 0.000000 11 H 2.149905 4.653294 5.318345 4.307625 2.472153 12 H 1.088615 2.763699 4.586427 4.994303 4.307625 13 H 3.386826 1.091394 2.712401 4.966748 6.007531 14 H 4.236316 2.712431 1.091403 3.631593 5.514311 15 O 5.095858 2.941069 2.940863 5.486764 7.008766 16 O 3.938519 3.044000 3.043781 4.432822 5.353747 17 S 3.826538 2.137469 2.137277 4.336138 5.628329 18 H 2.726856 1.086578 3.743799 5.507198 5.901850 19 H 4.573426 3.743816 1.086584 2.536170 4.796137 11 12 13 14 15 11 H 0.000000 12 H 2.491778 0.000000 13 H 5.514337 3.631615 0.000000 14 H 6.007511 4.966743 2.298622 0.000000 15 O 7.008871 5.487017 2.869506 2.869418 0.000000 16 O 5.353915 4.433197 3.753449 3.753362 2.518615 17 S 5.628427 4.336374 2.528341 2.528278 1.438430 18 H 4.796151 2.536216 1.779903 3.763877 3.432321 19 H 5.901871 5.507232 3.763852 1.779898 3.432057 16 17 18 19 16 O 0.000000 17 S 1.440884 0.000000 18 H 3.430170 2.779611 0.000000 19 H 3.429879 2.779398 4.784881 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292669 0.7147326 0.6655149 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9324892567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.225463729269E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-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=6.43D-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=6.52D-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 -0.003805200 -0.001820995 0.007449726 2 6 -0.003805657 0.001816924 0.007450570 3 6 0.003107787 0.000716120 -0.004839665 4 6 -0.002066949 0.003914720 -0.000788013 5 6 -0.002065621 -0.003914728 -0.000788918 6 6 0.003109890 -0.000715127 -0.004839132 7 6 0.029311704 -0.021380662 0.027903498 8 6 0.029305067 0.021367495 0.027908467 9 1 0.000089970 0.000082989 -0.000088727 10 1 0.000177211 -0.000129021 0.000061759 11 1 0.000177300 0.000129103 0.000061826 12 1 0.000090284 -0.000083015 -0.000088528 13 1 -0.002087841 0.001617174 -0.000798266 14 1 -0.002087102 -0.001617135 -0.000797833 15 8 -0.008945940 0.000002630 0.002988835 16 8 0.001063276 0.000006310 -0.014789496 17 16 -0.045815457 0.000008875 -0.051472750 18 1 0.002124292 -0.001729415 0.002733570 19 1 0.002122984 0.001727759 0.002733078 ------------------------------------------------------------------- Cartesian Forces: Max 0.051472750 RMS 0.012941161 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 = 0.003170191 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.95421 # 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 -0.724090 0.709503 -0.640322 2 6 0 -0.724003 -0.709241 -0.640531 3 6 0 -1.831155 -1.408401 -0.096997 4 6 0 -2.903627 -0.707796 0.424449 5 6 0 -2.903732 0.707462 0.424630 6 6 0 -1.831356 1.408360 -0.096619 7 6 0 0.561425 1.331957 -0.900978 8 6 0 0.561593 -1.331468 -0.901397 9 1 0 -1.820296 -2.496799 -0.085437 10 1 0 -3.755637 -1.237051 0.849025 11 1 0 -3.755827 1.236481 0.849330 12 1 0 -1.820656 2.496757 -0.084777 13 1 0 1.030374 1.158120 -1.872533 14 1 0 1.030452 -1.157289 -1.872944 15 8 0 3.060613 0.000070 -0.188591 16 8 0 1.384832 -0.000354 1.682544 17 16 0 1.697391 -0.000018 0.274209 18 1 0 0.658934 2.383428 -0.641980 19 1 0 0.659191 -2.383032 -0.642780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418744 0.000000 3 C 2.450778 1.417759 0.000000 4 C 2.809422 2.425891 1.383094 0.000000 5 C 2.425895 2.809419 2.428866 1.415257 0.000000 6 C 1.417763 2.450776 2.816761 2.428866 1.383094 7 C 1.451874 2.426241 3.725638 4.233666 3.762252 8 C 2.426253 1.451886 2.525514 3.762258 4.233681 9 H 3.433648 2.169183 1.088514 2.152701 3.420715 10 H 3.898398 3.418797 2.151267 1.089173 2.164945 11 H 3.418801 3.898395 3.405187 2.164944 1.089174 12 H 2.169185 3.433647 3.905190 3.420715 2.152702 13 H 2.190375 2.843009 4.234135 4.922817 4.577907 14 H 2.843006 2.190365 3.377253 4.577885 4.922798 15 O 3.877026 3.876943 5.091323 6.037304 6.037371 16 O 3.216699 3.216579 3.935979 4.524837 4.524945 17 S 2.683907 2.683821 3.817325 4.657562 4.657626 18 H 2.171355 3.387790 4.568973 4.835781 4.079106 19 H 3.387808 2.171360 2.729397 4.079101 4.835797 6 7 8 9 10 6 C 0.000000 7 C 2.525516 0.000000 8 C 3.725658 2.663425 0.000000 9 H 3.905191 4.582256 2.774380 0.000000 10 H 3.405187 5.319712 4.659546 2.491130 0.000000 11 H 2.151268 4.659545 5.319730 4.307836 2.473532 12 H 1.088514 2.774392 4.582279 4.993556 4.307837 13 H 3.377275 1.092726 2.713100 4.967742 6.004134 14 H 4.234126 2.713125 1.092735 3.621634 5.506553 15 O 5.091473 2.920164 2.919963 5.483454 7.004882 16 O 3.936211 3.021198 3.020983 4.430670 5.352438 17 S 3.817472 2.108469 2.108281 4.328670 5.621048 18 H 2.729418 1.087282 3.725215 5.502085 5.900797 19 H 4.569001 3.725234 1.087288 2.543900 4.798902 11 12 13 14 15 11 H 0.000000 12 H 2.491132 0.000000 13 H 5.506578 3.621656 0.000000 14 H 6.004114 4.967737 2.315409 0.000000 15 O 7.004987 5.483704 2.880731 2.880638 0.000000 16 O 5.352605 4.431043 3.755832 3.755739 2.511849 17 S 5.621146 4.328904 2.528774 2.528705 1.439638 18 H 4.798918 2.543951 1.775840 3.766958 3.413798 19 H 5.900818 5.502122 3.766939 1.775834 3.413545 16 17 18 19 16 O 0.000000 17 S 1.442602 0.000000 18 H 3.407749 2.756558 0.000000 19 H 3.407469 2.756354 4.766461 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1459215 0.7166045 0.6668531 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2464509270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.285169977934E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-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=5.45D-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=9.43D-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 -0.002663454 -0.001091840 0.007978086 2 6 -0.002663986 0.001087621 0.007978665 3 6 0.002882792 0.000472901 -0.004838837 4 6 -0.002026345 0.003627992 -0.001069824 5 6 -0.002024996 -0.003627898 -0.001070646 6 6 0.002884973 -0.000472008 -0.004838342 7 6 0.029161919 -0.021886527 0.028906941 8 6 0.029154010 0.021871568 0.028910934 9 1 0.000066767 0.000059717 -0.000099531 10 1 0.000175156 -0.000134434 0.000050994 11 1 0.000175260 0.000134525 0.000051072 12 1 0.000067095 -0.000059749 -0.000099326 13 1 -0.001892807 0.001608097 -0.000442024 14 1 -0.001892050 -0.001608139 -0.000441711 15 8 -0.009746531 0.000002924 0.002670686 16 8 0.000600778 0.000006874 -0.016185755 17 16 -0.046737697 0.000010176 -0.053245214 18 1 0.002240247 -0.001784667 0.002892178 19 1 0.002238866 0.001782869 0.002891656 ------------------------------------------------------------------- Cartesian Forces: Max 0.053245214 RMS 0.013247794 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 = 0.000003761 at pt 67 Maximum DWI gradient std dev = 0.002669983 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.19849 # 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 -0.725025 0.709138 -0.636733 2 6 0 -0.724938 -0.708878 -0.636943 3 6 0 -1.829943 -1.408248 -0.099093 4 6 0 -2.904493 -0.706283 0.423917 5 6 0 -2.904597 0.705949 0.424098 6 6 0 -1.830142 1.408207 -0.098714 7 6 0 0.574014 1.322415 -0.888205 8 6 0 0.574179 -1.321933 -0.888623 9 1 0 -1.820016 -2.496553 -0.085993 10 1 0 -3.754747 -1.237749 0.849242 11 1 0 -3.754936 1.237179 0.849547 12 1 0 -1.820374 2.496510 -0.085332 13 1 0 1.021372 1.166324 -1.874435 14 1 0 1.021454 -1.165493 -1.874845 15 8 0 3.057319 0.000071 -0.187787 16 8 0 1.384941 -0.000352 1.677052 17 16 0 1.689726 -0.000016 0.265417 18 1 0 0.670747 2.374123 -0.626617 19 1 0 0.670996 -2.373736 -0.627420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418016 0.000000 3 C 2.448106 1.414015 0.000000 4 C 2.806863 2.424024 1.385984 0.000000 5 C 2.424028 2.806859 2.428670 1.412232 0.000000 6 C 1.414019 2.448105 2.816455 2.428671 1.385984 7 C 1.458372 2.424161 3.722664 4.235244 3.768674 8 C 2.424175 1.458384 2.531918 3.768679 4.235259 9 H 3.432022 2.167608 1.088430 2.154337 3.419434 10 H 3.895858 3.415874 2.152505 1.089169 2.163669 11 H 3.415878 3.895855 3.406436 2.163668 1.089169 12 H 2.167611 3.432021 3.904794 3.419434 2.154337 13 H 2.188796 2.845588 4.232052 4.919502 4.572574 14 H 2.845584 2.188786 3.367891 4.572553 4.919483 15 O 3.874332 3.874250 5.086900 6.034593 6.034659 16 O 3.210753 3.210634 3.933489 4.524149 4.524256 17 S 2.673536 2.673451 3.808418 4.650890 4.650954 18 H 2.172661 3.384219 4.564872 4.834756 4.082878 19 H 3.384239 2.172666 2.732397 4.082871 4.834772 6 7 8 9 10 6 C 0.000000 7 C 2.531921 0.000000 8 C 3.722685 2.644348 0.000000 9 H 3.904794 4.578148 2.784980 0.000000 10 H 3.406436 5.320839 4.665496 2.490469 0.000000 11 H 2.152506 4.665497 5.320858 4.308122 2.474928 12 H 1.088429 2.784996 4.578173 4.993064 4.308122 13 H 3.367912 1.094140 2.713528 4.968771 6.000775 14 H 4.232042 2.713549 1.094150 3.611878 5.498906 15 O 5.087048 2.899307 2.899112 5.480136 7.000848 16 O 3.933719 2.997976 2.997766 4.428442 5.350964 17 S 3.808564 2.079538 2.079355 4.321397 5.613833 18 H 2.732421 1.088060 3.706589 5.497241 5.899896 19 H 4.564901 3.706608 1.088067 2.552131 4.801896 11 12 13 14 15 11 H 0.000000 12 H 2.490471 0.000000 13 H 5.498930 3.611899 0.000000 14 H 6.000755 4.968764 2.331818 0.000000 15 O 7.000952 5.480383 2.889638 2.889541 0.000000 16 O 5.351130 4.428811 3.755846 3.755749 2.504890 17 S 5.613930 4.321628 2.527056 2.526983 1.440731 18 H 4.801914 2.552186 1.771656 3.769609 3.394764 19 H 5.899917 5.497280 3.769594 1.771649 3.394521 16 17 18 19 16 O 0.000000 17 S 1.444164 0.000000 18 H 3.384538 2.733236 0.000000 19 H 3.384267 2.733041 4.747859 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629501 0.7185548 0.6681958 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5739315273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.345365266726E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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=4.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.03D-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=8.65D-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 -0.001472684 -0.000503691 0.008404082 2 6 -0.001473397 0.000499328 0.008404363 3 6 0.002610699 0.000213501 -0.004712779 4 6 -0.001920070 0.003243149 -0.001373834 5 6 -0.001918707 -0.003242925 -0.001374562 6 6 0.002612975 -0.000212750 -0.004712309 7 6 0.028301843 -0.021722203 0.029267278 8 6 0.028292744 0.021705615 0.029269971 9 1 0.000042518 0.000034933 -0.000114684 10 1 0.000166582 -0.000134401 0.000031664 11 1 0.000166698 0.000134503 0.000031747 12 1 0.000042859 -0.000034971 -0.000114477 13 1 -0.001634497 0.001566191 -0.000083767 14 1 -0.001633782 -0.001566338 -0.000083619 15 8 -0.010319801 0.000003223 0.002206743 16 8 0.000045681 0.000007353 -0.017275634 17 16 -0.046508415 0.000011400 -0.053776826 18 1 0.002300091 -0.001791041 0.003003596 19 1 0.002298665 0.001789124 0.003003047 ------------------------------------------------------------------- Cartesian Forces: Max 0.053776826 RMS 0.013248243 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 = 0.002284042 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.44277 # 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 -0.725446 0.709000 -0.632932 2 6 0 -0.725359 -0.708742 -0.633141 3 6 0 -1.828841 -1.408208 -0.101136 4 6 0 -2.905311 -0.704935 0.423241 5 6 0 -2.905415 0.704601 0.423421 6 6 0 -1.829040 1.408167 -0.100757 7 6 0 0.586253 1.312959 -0.875243 8 6 0 0.586414 -1.312486 -0.875660 9 1 0 -1.819856 -2.496433 -0.086648 10 1 0 -3.753905 -1.238442 0.849337 11 1 0 -3.754094 1.237873 0.849643 12 1 0 -1.820213 2.496390 -0.085985 13 1 0 1.013681 1.174380 -1.874470 14 1 0 1.013766 -1.173549 -1.874880 15 8 0 3.053832 0.000072 -0.187150 16 8 0 1.384855 -0.000349 1.671183 17 16 0 1.682087 -0.000014 0.256519 18 1 0 0.682878 2.364784 -0.610593 19 1 0 0.683120 -2.364408 -0.611399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417742 0.000000 3 C 2.445988 1.410657 0.000000 4 C 2.804733 2.422426 1.388651 0.000000 5 C 2.422430 2.804729 2.428607 1.409537 0.000000 6 C 1.410661 2.445986 2.816375 2.428608 1.388651 7 C 1.464253 2.422028 3.719768 4.236624 3.774702 8 C 2.422044 1.464264 2.538209 3.774705 4.236640 9 H 3.430884 2.166199 1.088359 2.155844 3.418366 10 H 3.893741 3.413270 2.153622 1.089173 2.162581 11 H 3.413275 3.893738 3.407686 2.162581 1.089174 12 H 2.166201 3.430883 3.904636 3.418367 2.155844 13 H 2.186906 2.848036 4.230178 4.916279 4.567309 14 H 2.848032 2.186897 3.358816 4.567289 4.916261 15 O 3.870948 3.870867 5.082435 6.031666 6.031731 16 O 3.203980 3.203862 3.930778 4.523198 4.523303 17 S 2.662713 2.662629 3.799677 4.644237 4.644299 18 H 2.173820 3.380858 4.561112 4.833952 4.086714 19 H 3.380881 2.173825 2.735806 4.086706 4.833968 6 7 8 9 10 6 C 0.000000 7 C 2.538215 0.000000 8 C 3.719790 2.625445 0.000000 9 H 3.904636 4.574136 2.795426 0.000000 10 H 3.407686 5.321729 4.671130 2.489809 0.000000 11 H 2.153623 4.671133 5.321748 4.308475 2.476315 12 H 1.088359 2.795446 4.574163 4.992823 4.308475 13 H 3.358836 1.095606 2.713794 4.969920 5.997559 14 H 4.230168 2.713810 1.095616 3.602390 5.491471 15 O 5.082581 2.878557 2.878368 5.476812 6.996678 16 O 3.931006 2.974362 2.974158 4.426124 5.349313 17 S 3.799821 2.050765 2.050588 4.314334 5.606706 18 H 2.735832 1.088904 3.688072 5.492689 5.899125 19 H 4.561143 3.688093 1.088911 2.560797 4.805074 11 12 13 14 15 11 H 0.000000 12 H 2.489811 0.000000 13 H 5.491494 3.602409 0.000000 14 H 5.997539 4.969913 2.347929 0.000000 15 O 6.996781 5.477057 2.896250 2.896150 0.000000 16 O 5.349477 4.426489 3.753586 3.753487 2.497776 17 S 5.606802 4.314563 2.523308 2.523232 1.441709 18 H 4.805094 2.560859 1.767450 3.771964 3.375291 19 H 5.899147 5.492731 3.771954 1.767443 3.375060 16 17 18 19 16 O 0.000000 17 S 1.445552 0.000000 18 H 3.360525 2.709718 0.000000 19 H 3.360265 2.709535 4.729192 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803325 0.7205856 0.6695401 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9144384300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.404805229721E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-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= 46 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 -0.000326512 -0.000070107 0.008745114 2 6 -0.000327496 0.000065582 0.008745069 3 6 0.002328498 -0.000039111 -0.004492860 4 6 -0.001764613 0.002809317 -0.001690310 5 6 -0.001763229 -0.002808946 -0.001690952 6 6 0.002330892 0.000039699 -0.004492405 7 6 0.026877794 -0.020932489 0.029046069 8 6 0.026867641 0.020914498 0.029047196 9 1 0.000019522 0.000010726 -0.000134062 10 1 0.000152679 -0.000129405 0.000004091 11 1 0.000152810 0.000129523 0.000004175 12 1 0.000019878 -0.000010771 -0.000133858 13 1 -0.001344065 0.001508772 0.000247074 14 1 -0.001343447 -0.001509044 0.000247027 15 8 -0.010655132 0.000003523 0.001611492 16 8 -0.000580755 0.000007741 -0.018035860 17 16 -0.045250473 0.000012503 -0.053167919 18 1 0.002303727 -0.001751139 0.003070745 19 1 0.002302282 0.001749127 0.003070173 ------------------------------------------------------------------- Cartesian Forces: Max 0.053167919 RMS 0.012977439 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= -0.0000930419 Current lowest Hessian eigenvalue = 0.0004008691 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 = 0.001994118 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.68706 # 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 -0.725373 0.709027 -0.628871 2 6 0 -0.725288 -0.708772 -0.629081 3 6 0 -1.827832 -1.408277 -0.103127 4 6 0 -2.906076 -0.703748 0.422397 5 6 0 -2.906179 0.703414 0.422577 6 6 0 -1.828030 1.408237 -0.102748 7 6 0 0.598126 1.303692 -0.862093 8 6 0 0.598282 -1.303227 -0.862509 9 1 0 -1.819809 -2.496434 -0.087439 10 1 0 -3.753123 -1.239119 0.849264 11 1 0 -3.753311 1.238550 0.849571 12 1 0 -1.820164 2.496391 -0.086775 13 1 0 1.007323 1.182383 -1.872769 14 1 0 1.007411 -1.181555 -1.873179 15 8 0 3.050159 0.000073 -0.186717 16 8 0 1.384541 -0.000347 1.664923 17 16 0 1.674501 -0.000012 0.247532 18 1 0 0.695266 2.355480 -0.593806 19 1 0 0.695500 -2.355115 -0.594616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417799 0.000000 3 C 2.444341 1.407672 0.000000 4 C 2.802956 2.421047 1.391095 0.000000 5 C 2.421051 2.802952 2.428670 1.407163 0.000000 6 C 1.407676 2.444339 2.816514 2.428670 1.391095 7 C 1.469582 2.419862 3.716999 4.237825 3.780326 8 C 2.419880 1.469592 2.544352 3.780328 4.237841 9 H 3.430149 2.164969 1.088300 2.157228 3.417506 10 H 3.891969 3.410947 2.154625 1.089186 2.161669 11 H 3.410952 3.891966 3.408929 2.161668 1.089186 12 H 2.164972 3.430148 3.904710 3.417507 2.157228 13 H 2.184853 2.850467 4.228623 4.913244 4.562184 14 H 2.850464 2.184845 3.350088 4.562165 4.913226 15 O 3.866880 3.866800 5.077917 6.028525 6.028590 16 O 3.196317 3.196200 3.927800 4.521950 4.522055 17 S 2.651455 2.651372 3.791109 4.637618 4.637680 18 H 2.174914 3.377700 4.557703 4.833343 4.090570 19 H 3.377725 2.174919 2.739575 4.090559 4.833361 6 7 8 9 10 6 C 0.000000 7 C 2.544360 0.000000 8 C 3.717023 2.606919 0.000000 9 H 3.904710 4.570280 2.805645 0.000000 10 H 3.408930 5.322406 4.676431 2.489168 0.000000 11 H 2.154626 4.676435 5.322425 4.308889 2.477669 12 H 1.088300 2.805668 4.570310 4.992826 4.308890 13 H 3.350106 1.097098 2.714074 4.971295 5.994579 14 H 4.228613 2.714086 1.097107 3.593181 5.484313 15 O 5.078061 2.857975 2.857794 5.473481 6.992389 16 O 3.928025 2.950385 2.950189 4.423696 5.347471 17 S 3.791251 2.022249 2.022080 4.307497 5.599694 18 H 2.739604 1.089803 3.669842 5.488450 5.898454 19 H 4.557736 3.669863 1.089810 2.569821 4.808377 11 12 13 14 15 11 H 0.000000 12 H 2.489170 0.000000 13 H 5.484335 3.593198 0.000000 14 H 5.994560 4.971288 2.363938 0.000000 15 O 6.992491 5.473722 2.900657 2.900555 0.000000 16 O 5.347634 4.424057 3.749188 3.749086 2.490553 17 S 5.599788 4.307722 2.517709 2.517631 1.442570 18 H 4.808400 2.569888 1.763316 3.774234 3.355471 19 H 5.898476 5.488495 3.774228 1.763308 3.355251 16 17 18 19 16 O 0.000000 17 S 1.446746 0.000000 18 H 3.335697 2.686092 0.000000 19 H 3.335450 2.685920 4.710595 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980383 0.7226993 0.6708824 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2672418304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.462398870235E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-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= 43 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 0.000716222 0.000222862 0.009009003 2 6 0.000714900 -0.000227583 0.009008612 3 6 0.002059921 -0.000268537 -0.004202612 4 6 -0.001574553 0.002362808 -0.002010612 5 6 -0.001573156 -0.002362264 -0.002011167 6 6 0.002062477 0.000268921 -0.004202161 7 6 0.024996655 -0.019561944 0.028290435 8 6 0.024985599 0.019542830 0.028289809 9 1 -0.000000775 -0.000011490 -0.000157093 10 1 0.000134391 -0.000120088 -0.000031397 11 1 0.000134542 0.000120222 -0.000031326 12 1 -0.000000405 0.000011447 -0.000156895 13 1 -0.001047539 0.001449777 0.000531780 14 1 -0.001047064 -0.001450190 0.000531528 15 8 -0.010745669 0.000003820 0.000899153 16 8 -0.001258222 0.000008027 -0.018446112 17 16 -0.043060307 0.000013456 -0.051502543 18 1 0.002252211 -0.001668012 0.003096102 19 1 0.002250771 0.001665937 0.003095498 ------------------------------------------------------------------- Cartesian Forces: Max 0.051502543 RMS 0.012462394 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 = 0.001786147 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.93134 # 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 -0.724825 0.709171 -0.624494 2 6 0 -0.724740 -0.708918 -0.624704 3 6 0 -1.826896 -1.408453 -0.105066 4 6 0 -2.906782 -0.702713 0.421357 5 6 0 -2.906885 0.702380 0.421536 6 6 0 -1.827092 1.408413 -0.104687 7 6 0 0.609614 1.294733 -0.848751 8 6 0 0.609764 -1.294277 -0.849168 9 1 0 -1.819865 -2.496554 -0.088411 10 1 0 -3.752417 -1.239766 0.848962 11 1 0 -3.752604 1.239198 0.849269 12 1 0 -1.820217 2.496510 -0.087746 13 1 0 1.002276 1.190492 -1.869463 14 1 0 1.002366 -1.189666 -1.869875 15 8 0 3.046310 0.000075 -0.186538 16 8 0 1.383961 -0.000344 1.658259 17 16 0 1.666996 -0.000009 0.238470 18 1 0 0.707843 2.346288 -0.576128 19 1 0 0.708069 -2.345935 -0.576941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418089 0.000000 3 C 2.443092 1.405034 0.000000 4 C 2.801457 2.419833 1.393321 0.000000 5 C 2.419837 2.801453 2.428847 1.405093 0.000000 6 C 1.405038 2.443090 2.816865 2.428849 1.393322 7 C 1.474415 2.417708 3.714413 4.238869 3.785535 8 C 2.417728 1.474425 2.550301 3.785535 4.238885 9 H 3.429748 2.163921 1.088252 2.158499 3.416846 10 H 3.890468 3.408859 2.155518 1.089206 2.160914 11 H 3.408864 3.890465 3.410156 2.160913 1.089206 12 H 2.163923 3.429747 3.905007 3.416847 2.158500 13 H 2.182772 2.853028 4.227508 4.910481 4.557244 14 H 2.853024 2.182765 3.341727 4.557226 4.910463 15 O 3.862134 3.862056 5.073334 6.025177 6.025240 16 O 3.187687 3.187572 3.924498 4.520368 4.520471 17 S 2.639782 2.639701 3.782725 4.631057 4.631118 18 H 2.176012 3.374750 4.554655 4.832898 4.094390 19 H 3.374777 2.176016 2.743645 4.094378 4.832916 6 7 8 9 10 6 C 0.000000 7 C 2.550312 0.000000 8 C 3.714438 2.589011 0.000000 9 H 3.905008 4.566656 2.815549 0.000000 10 H 3.410157 5.322897 4.681371 2.488562 0.000000 11 H 2.155519 4.681378 5.322916 4.309359 2.478964 12 H 1.088251 2.815577 4.566688 4.993065 4.309360 13 H 3.341744 1.098591 2.714617 4.973021 5.991919 14 H 4.227498 2.714625 1.098600 3.584209 5.477458 15 O 5.073477 2.837632 2.837461 5.470141 6.988000 16 O 3.924721 2.926078 2.925890 4.421133 5.345419 17 S 3.782864 1.994108 1.993948 4.300905 5.592829 18 H 2.743678 1.090752 3.652107 5.484551 5.897846 19 H 4.554689 3.652128 1.090759 2.579108 4.811730 11 12 13 14 15 11 H 0.000000 12 H 2.488564 0.000000 13 H 5.477478 3.584225 0.000000 14 H 5.991901 4.973013 2.380159 0.000000 15 O 6.988101 5.470378 2.902999 2.902897 0.000000 16 O 5.345580 4.421490 3.742805 3.742703 2.483280 17 S 5.592922 4.301126 2.510484 2.510405 1.443308 18 H 4.811756 2.579181 1.759338 3.776705 3.335404 19 H 5.897869 5.484599 3.776703 1.759331 3.335198 16 17 18 19 16 O 0.000000 17 S 1.447725 0.000000 18 H 3.310030 2.662453 0.000000 19 H 3.309796 2.662293 4.692223 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2160250 0.7248992 0.6722179 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6313763242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.517171600254E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-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=5.93D-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 0.001620097 0.000400798 0.009195667 2 6 0.001618404 -0.000405740 0.009194893 3 6 0.001818832 -0.000463984 -0.003858976 4 6 -0.001363392 0.001929679 -0.002326696 5 6 -0.001361932 -0.001928966 -0.002327202 6 6 0.001821592 0.000464179 -0.003858529 7 6 0.022738287 -0.017656777 0.027038100 8 6 0.022726572 0.017636899 0.027035614 9 1 -0.000017631 -0.000030628 -0.000182821 10 1 0.000112254 -0.000107242 -0.000074410 11 1 0.000112411 0.000107405 -0.000074347 12 1 -0.000017244 0.000030571 -0.000182631 13 1 -0.000765936 0.001399698 0.000759525 14 1 -0.000765632 -0.001400245 0.000759052 15 8 -0.010586361 0.000004130 0.000084440 16 8 -0.001966112 0.000008227 -0.018487166 17 16 -0.040017245 0.000014105 -0.048856602 18 1 0.002147222 -0.001545067 0.003081353 19 1 0.002145814 0.001542956 0.003080735 ------------------------------------------------------------------- Cartesian Forces: Max 0.048856602 RMS 0.011725846 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 = 0.001652215 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 3.17562 # 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 -0.723808 0.709396 -0.619726 2 6 0 -0.723723 -0.709145 -0.619937 3 6 0 -1.826009 -1.408732 -0.106957 4 6 0 -2.907429 -0.701820 0.420080 5 6 0 -2.907531 0.701487 0.420260 6 6 0 -1.826204 1.408692 -0.106578 7 6 0 0.620685 1.286232 -0.835212 8 6 0 0.620829 -1.285786 -0.835631 9 1 0 -1.820017 -2.496789 -0.089617 10 1 0 -3.751806 -1.240373 0.848352 11 1 0 -3.751992 1.239806 0.848659 12 1 0 -1.820367 2.496745 -0.088951 13 1 0 0.998484 1.198935 -1.864669 14 1 0 0.998576 -1.198113 -1.865084 15 8 0 3.042292 0.000076 -0.186678 16 8 0 1.383062 -0.000341 1.651171 17 16 0 1.659613 -0.000007 0.229353 18 1 0 0.720526 2.337302 -0.557385 19 1 0 0.720743 -2.336962 -0.558202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418541 0.000000 3 C 2.442180 1.402713 0.000000 4 C 2.800166 2.418731 1.395336 0.000000 5 C 2.418735 2.800162 2.429130 1.403307 0.000000 6 C 1.402717 2.442178 2.817424 2.429131 1.395337 7 C 1.478795 2.415638 3.712074 4.239776 3.790309 8 C 2.415660 1.478803 2.555992 3.790307 4.239792 9 H 3.429622 2.163046 1.088212 2.159669 3.416377 10 H 3.889168 3.406957 2.156306 1.089233 2.160297 11 H 3.406962 3.889164 3.411359 2.160296 1.089233 12 H 2.163049 3.429621 3.905522 3.416377 2.159669 13 H 2.180785 2.855894 4.226966 4.908066 4.552506 14 H 2.855891 2.180779 3.333714 4.552489 4.908049 15 O 3.856705 3.856628 5.068674 6.021627 6.021690 16 O 3.177987 3.177873 3.920806 4.518404 4.518506 17 S 2.627714 2.627635 3.774543 4.624586 4.624645 18 H 2.177169 3.372033 4.551977 4.832572 4.098106 19 H 3.372062 2.177173 2.747941 4.098092 4.832590 6 7 8 9 10 6 C 0.000000 7 C 2.556007 0.000000 8 C 3.712102 2.572018 0.000000 9 H 3.905523 4.563352 2.825029 0.000000 10 H 3.411360 5.323232 4.685915 2.488006 0.000000 11 H 2.156307 4.685924 5.323252 4.309876 2.480179 12 H 1.088211 2.825063 4.563388 4.993534 4.309877 13 H 3.333729 1.100062 2.715766 4.975252 5.989655 14 H 4.226956 2.715770 1.100070 3.575375 5.470891 15 O 5.068814 2.817619 2.817458 5.466791 6.983536 16 O 3.921026 2.901480 2.901302 4.418406 5.343133 17 S 3.774679 1.966489 1.966340 4.294588 5.586155 18 H 2.747977 1.091743 3.635124 5.481021 5.897254 19 H 4.552013 3.635145 1.091750 2.588547 4.815039 11 12 13 14 15 11 H 0.000000 12 H 2.488008 0.000000 13 H 5.470909 3.575389 0.000000 14 H 5.989637 4.975245 2.397049 0.000000 15 O 6.983635 5.467025 2.903458 2.903357 0.000000 16 O 5.343293 4.418757 3.734607 3.734506 2.476032 17 S 5.586246 4.294804 2.501896 2.501819 1.443913 18 H 4.815067 2.588627 1.755600 3.779755 3.315214 19 H 5.897278 5.481072 3.779757 1.755593 3.315021 16 17 18 19 16 O 0.000000 17 S 1.448463 0.000000 18 H 3.283481 2.638911 0.000000 19 H 3.283260 2.638765 4.674263 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2342322 0.7271903 0.6735392 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0055320686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.chk" B after Tr= 0.000195 0.000000 0.000465 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) = -0.568251246125E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-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=2.28D-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 0.002364321 0.000491581 0.009298207 2 6 0.002362228 -0.000496781 0.009297047 3 6 0.001611592 -0.000618709 -0.003473689 4 6 -0.001144343 0.001528062 -0.002630528 5 6 -0.001142837 -0.001527150 -0.002630996 6 6 0.001614604 0.000618669 -0.003473208 7 6 0.020168121 -0.015270584 0.025324159 8 6 0.020156009 0.015250379 0.025319813 9 1 -0.000030813 -0.000046089 -0.000209881 10 1 0.000086529 -0.000091666 -0.000124564 11 1 0.000086710 0.000091853 -0.000124527 12 1 -0.000030405 0.000046039 -0.000209700 13 1 -0.000515797 0.001365620 0.000925086 14 1 -0.000515678 -0.001366301 0.000924415 15 8 -0.010173136 0.000004424 -0.000816376 16 8 -0.002681873 0.000008311 -0.018140207 17 16 -0.036195557 0.000014448 -0.045308814 18 1 0.001990839 -0.001386258 0.003027202 19 1 0.001989487 0.001384152 0.003026560 ------------------------------------------------------------------- Cartesian Forces: Max 0.045308814 RMS 0.010790349 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 = 0.001592550 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.41989 # 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 -0.722318 0.709676 -0.614472 2 6 0 -0.722235 -0.709428 -0.614684 3 6 0 -1.825146 -1.409113 -0.108801 4 6 0 -2.908015 -0.701057 0.418515 5 6 0 -2.908116 0.700725 0.418694 6 6 0 -1.825339 1.409073 -0.108421 7 6 0 0.631290 1.278382 -0.821469 8 6 0 0.631427 -1.277948 -0.821891 9 1 0 -1.820259 -2.497137 -0.091119 10 1 0 -3.751322 -1.240926 0.847322 11 1 0 -3.751507 1.240360 0.847629 12 1 0 -1.820607 2.497092 -0.090452 13 1 0 0.995853 1.208029 -1.858487 14 1 0 0.995945 -1.207212 -1.858906 15 8 0 3.038120 0.000078 -0.187229 16 8 0 1.381777 -0.000337 1.643638 17 16 0 1.652410 -0.000004 0.220204 18 1 0 0.733201 2.328640 -0.537348 19 1 0 0.733410 -2.328314 -0.538170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419104 0.000000 3 C 2.441557 1.400675 0.000000 4 C 2.799018 2.417685 1.397144 0.000000 5 C 2.417690 2.799013 2.429504 1.401782 0.000000 6 C 1.400679 2.441555 2.818187 2.429506 1.397145 7 C 1.482744 2.413748 3.710068 4.240568 3.794612 8 C 2.413772 1.482751 2.561338 3.794609 4.240584 9 H 3.429726 2.162332 1.088178 2.160750 3.416088 10 H 3.888001 3.405190 2.156991 1.089266 2.159797 11 H 3.405195 3.887997 3.412526 2.159796 1.089266 12 H 2.162335 3.429725 3.906251 3.416089 2.160750 13 H 2.179000 2.859286 4.227159 4.906071 4.547954 14 H 2.859283 2.178995 3.325987 4.547938 4.906055 15 O 3.850580 3.850505 5.063924 6.017893 6.017954 16 O 3.167080 3.166969 3.916637 4.515999 4.516099 17 S 2.615274 2.615197 3.766593 4.618254 4.618312 18 H 2.178423 3.369589 4.549681 4.832307 4.101623 19 H 3.369621 2.178428 2.752361 4.101607 4.832325 6 7 8 9 10 6 C 0.000000 7 C 2.561356 0.000000 8 C 3.710097 2.556330 0.000000 9 H 3.906252 4.560488 2.833940 0.000000 10 H 3.412528 5.323444 4.690003 2.487517 0.000000 11 H 2.156993 4.690015 5.323465 4.310435 2.481286 12 H 1.088178 2.833979 4.560526 4.994229 4.310436 13 H 3.326000 1.101482 2.717981 4.978186 5.987858 14 H 4.227149 2.717982 1.101489 3.566509 5.464554 15 O 5.064061 2.798063 2.797914 5.463440 6.979034 16 O 3.916853 2.876648 2.876481 4.415476 5.340588 17 S 3.766726 1.939597 1.939461 4.288593 5.579738 18 H 2.752401 1.092772 3.619227 5.477901 5.896614 19 H 4.549719 3.619247 1.092779 2.597995 4.818175 11 12 13 14 15 11 H 0.000000 12 H 2.487518 0.000000 13 H 5.464571 3.566522 0.000000 14 H 5.987841 4.978178 2.415241 0.000000 15 O 6.979131 5.463669 2.902258 2.902161 0.000000 16 O 5.340745 4.415822 3.724777 3.724678 2.468916 17 S 5.579828 4.288804 2.492261 2.492187 1.444367 18 H 4.818207 2.598081 1.752188 3.783887 3.295063 19 H 5.896639 5.477955 3.783892 1.752182 3.294884 16 17 18 19 16 O 0.000000 17 S 1.448933 0.000000 18 H 3.255992 2.615609 0.000000 19 H 3.255786 2.615477 4.656954 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525688 0.7295780 0.6748353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3877624171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.614876137121E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-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 0.002936289 0.000520919 0.009303626 2 6 0.002933818 -0.000526392 0.009302070 3 6 0.001438789 -0.000728632 -0.003054672 4 6 -0.000931351 0.001169865 -0.002913544 5 6 -0.000929755 -0.001168755 -0.002914011 6 6 0.001442093 0.000728367 -0.003054149 7 6 0.017349844 -0.012474596 0.023189793 8 6 0.017337711 0.012454602 0.023183731 9 1 -0.000040427 -0.000057473 -0.000236473 10 1 0.000057223 -0.000074177 -0.000181356 11 1 0.000057418 0.000074399 -0.000181344 12 1 -0.000039992 0.000057416 -0.000236302 13 1 -0.000309756 0.001351140 0.001027387 14 1 -0.000309820 -0.001351928 0.001026533 15 8 -0.009503549 0.000004711 -0.001783703 16 8 -0.003378530 0.000008280 -0.017388088 17 16 -0.031680116 0.000014315 -0.040955131 18 1 0.001785689 -0.001196620 0.002933141 19 1 0.001784423 0.001194561 0.002932492 ------------------------------------------------------------------- Cartesian Forces: Max 0.040955131 RMS 0.009683214 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 = 0.001616329 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.66414 # 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 -0.720337 0.709996 -0.608610 2 6 0 -0.720256 -0.709752 -0.608822 3 6 0 -1.824278 -1.409597 -0.110594 4 6 0 -2.908543 -0.700412 0.416589 5 6 0 -2.908643 0.700081 0.416768 6 6 0 -1.824469 1.409556 -0.110214 7 6 0 0.641344 1.271447 -0.807519 8 6 0 0.641474 -1.271025 -0.807945 9 1 0 -1.820592 -2.497597 -0.092997 10 1 0 -3.751014 -1.241410 0.845714 11 1 0 -3.751197 1.240846 0.846021 12 1 0 -1.820936 2.497553 -0.092328 13 1 0 0.994246 1.218205 -1.850991 14 1 0 0.994337 -1.217394 -1.851418 15 8 0 3.033819 0.000080 -0.188318 16 8 0 1.380014 -0.000333 1.635641 17 16 0 1.645472 0.000000 0.211056 18 1 0 0.745702 2.320466 -0.515728 19 1 0 0.745901 -2.320155 -0.516554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419748 0.000000 3 C 2.441184 1.398885 0.000000 4 C 2.797951 2.416641 1.398748 0.000000 5 C 2.416646 2.797945 2.429958 1.400493 0.000000 6 C 1.398889 2.441181 2.819153 2.429960 1.398749 7 C 1.486260 2.412174 3.708503 4.241270 3.798387 8 C 2.412200 1.486266 2.566210 3.798381 4.241286 9 H 3.430025 2.161760 1.088149 2.161756 3.415971 10 H 3.886906 3.403502 2.157573 1.089304 2.159391 11 H 3.403508 3.886902 3.413646 2.159389 1.089304 12 H 2.161764 3.430024 3.907193 3.415972 2.161756 13 H 2.177518 2.863480 4.228286 4.904567 4.543537 14 H 2.863479 2.177515 3.318433 4.543522 4.904551 15 O 3.843737 3.843665 5.059084 6.014006 6.014065 16 O 3.154791 3.154683 3.911885 4.513083 4.513182 17 S 2.602499 2.602425 3.758934 4.612144 4.612200 18 H 2.179795 3.367479 4.547779 4.832020 4.104805 19 H 3.367513 2.179800 2.756762 4.104788 4.832039 6 7 8 9 10 6 C 0.000000 7 C 2.566231 0.000000 8 C 3.708534 2.542473 0.000000 9 H 3.907194 4.558220 2.842076 0.000000 10 H 3.413648 5.323574 4.693550 2.487109 0.000000 11 H 2.157575 4.693565 5.323595 4.311027 2.482256 12 H 1.088149 2.842122 4.558261 4.995150 4.311028 13 H 3.318445 1.102818 2.721885 4.982073 5.986603 14 H 4.228277 2.721885 1.102825 3.557357 5.458337 15 O 5.059218 2.779158 2.779022 5.460108 6.974559 16 O 3.912098 2.851682 2.851529 4.412301 5.337762 17 S 3.759063 1.913726 1.913604 4.282994 5.573683 18 H 2.756805 1.093834 3.604866 5.475244 5.895840 19 H 4.547819 3.604885 1.093840 2.607254 4.820965 11 12 13 14 15 11 H 0.000000 12 H 2.487111 0.000000 13 H 5.458353 3.557369 0.000000 14 H 5.986586 4.982066 2.435599 0.000000 15 O 6.974654 5.460332 2.899683 2.899592 0.000000 16 O 5.337917 4.412640 3.713524 3.713430 2.462092 17 S 5.573771 4.283199 2.481966 2.481899 1.444648 18 H 4.821000 2.607346 1.749194 3.789767 3.275189 19 H 5.895865 5.475301 3.789774 1.749189 3.275027 16 17 18 19 16 O 0.000000 17 S 1.449107 0.000000 18 H 3.227514 2.592752 0.000000 19 H 3.227324 2.592636 4.640620 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2708895 0.7320669 0.6760887 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7749054472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.656431482362E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-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=8.49D-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 0.003327007 0.000509835 0.009193055 2 6 0.003324211 -0.000515579 0.009191122 3 6 0.001296045 -0.000791331 -0.002607610 4 6 -0.000739891 0.000862417 -0.003166133 5 6 -0.000738202 -0.000861100 -0.003166612 6 6 0.001299674 0.000790817 -0.002607013 7 6 0.014360230 -0.009373540 0.020694148 8 6 0.014348514 0.009354402 0.020686680 9 1 -0.000046739 -0.000064425 -0.000260149 10 1 0.000024093 -0.000055679 -0.000243893 11 1 0.000024307 0.000055937 -0.000243913 12 1 -0.000046272 0.000064369 -0.000259986 13 1 -0.000156854 0.001355729 0.001068694 14 1 -0.000157077 -0.001356591 0.001067699 15 8 -0.008579739 0.000004967 -0.002791521 16 8 -0.004020976 0.000008114 -0.016219877 17 16 -0.026588630 0.000013622 -0.035929275 18 1 0.001535725 -0.000983426 0.002797620 19 1 0.001534574 0.000981461 0.002796963 ------------------------------------------------------------------- Cartesian Forces: Max 0.035929275 RMS 0.008443033 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 = 0.001738930 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 3.90836 # 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 -0.717836 0.710347 -0.601988 2 6 0 -0.717757 -0.710107 -0.602202 3 6 0 -1.823376 -1.410182 -0.112323 4 6 0 -2.909026 -0.699874 0.414200 5 6 0 -2.909124 0.699544 0.414378 6 6 0 -1.823564 1.410142 -0.111942 7 6 0 0.650709 1.265785 -0.793381 8 6 0 0.650830 -1.265377 -0.793813 9 1 0 -1.821017 -2.498171 -0.095340 10 1 0 -3.750965 -1.241805 0.843297 11 1 0 -3.751147 1.241244 0.843604 12 1 0 -1.821357 2.498125 -0.094670 13 1 0 0.993464 1.230037 -1.842244 14 1 0 0.993552 -1.229233 -1.842679 15 8 0 3.029438 0.000083 -0.190129 16 8 0 1.377657 -0.000329 1.627185 17 16 0 1.638936 0.000003 0.201968 18 1 0 0.757753 2.313006 -0.492186 19 1 0 0.757943 -2.312712 -0.493018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420455 0.000000 3 C 2.441032 1.397312 0.000000 4 C 2.796905 2.415541 1.400143 0.000000 5 C 2.415546 2.796899 2.430475 1.399418 0.000000 6 C 1.397316 2.441029 2.820324 2.430477 1.400144 7 C 1.489314 2.411099 3.707524 4.241907 3.801542 8 C 2.411126 1.489318 2.570426 3.801534 4.241923 9 H 3.430494 2.161311 1.088124 2.162698 3.416016 10 H 3.885823 3.401841 2.158045 1.089346 2.159051 11 H 3.401847 3.885818 3.414697 2.159050 1.089346 12 H 2.161315 3.430493 3.908348 3.416017 2.162698 13 H 2.176433 2.868822 4.230599 4.903624 4.539159 14 H 2.868821 2.176431 3.310885 4.539145 4.903608 15 O 3.836165 3.836097 5.054177 6.010034 6.010091 16 O 3.140917 3.140814 3.906428 4.509584 4.509680 17 S 2.589461 2.589392 3.751667 4.606390 4.606445 18 H 2.181269 3.365776 4.546279 4.831589 4.107446 19 H 3.365811 2.181273 2.760923 4.107426 4.831608 6 7 8 9 10 6 C 0.000000 7 C 2.570452 0.000000 8 C 3.707556 2.531162 0.000000 9 H 3.908348 4.556759 2.849153 0.000000 10 H 3.414700 5.323669 4.696433 2.486803 0.000000 11 H 2.158048 4.696451 5.323690 4.311640 2.483050 12 H 1.088123 2.849205 4.556803 4.996296 4.311641 13 H 3.310895 1.104026 2.728314 4.987235 5.985962 14 H 4.230590 2.728312 1.104032 3.547562 5.452070 15 O 5.054306 2.761208 2.761087 5.456847 6.970231 16 O 3.906636 2.826771 2.826633 4.408835 5.334652 17 S 3.751791 1.889317 1.889212 4.277914 5.568162 18 H 2.760969 1.094919 3.592664 5.473113 5.894806 19 H 4.546321 3.592681 1.094925 2.616024 4.823156 11 12 13 14 15 11 H 0.000000 12 H 2.486804 0.000000 13 H 5.452085 3.547574 0.000000 14 H 5.985945 4.987229 2.459270 0.000000 15 O 6.970324 5.457063 2.896111 2.896027 0.000000 16 O 5.334803 4.409166 3.701127 3.701040 2.455812 17 S 5.568247 4.278112 2.471522 2.471462 1.444726 18 H 4.823192 2.616123 1.746722 3.798275 3.255979 19 H 5.894833 5.473173 3.798283 1.746718 3.255833 16 17 18 19 16 O 0.000000 17 S 1.448969 0.000000 18 H 3.198051 2.570664 0.000000 19 H 3.197877 2.570565 4.625718 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889537 0.7346549 0.6772701 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1615223890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.692519244778E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-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=7.18D-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 0.003528604 0.000473980 0.008942701 2 6 0.003525578 -0.000479953 0.008940432 3 6 0.001174478 -0.000805289 -0.002138200 4 6 -0.000588499 0.000609468 -0.003376808 5 6 -0.000586690 -0.000607954 -0.003377316 6 6 0.001178432 0.000804544 -0.002137502 7 6 0.011306931 -0.006129367 0.017931364 8 6 0.011296174 0.006111807 0.017922990 9 1 -0.000050039 -0.000066650 -0.000277565 10 1 -0.000013092 -0.000037187 -0.000310548 11 1 -0.000012864 0.000037490 -0.000310600 12 1 -0.000049532 0.000066587 -0.000277407 13 1 -0.000062079 0.001373636 0.001054763 14 1 -0.000062421 -0.001374515 0.001053675 15 8 -0.007416455 0.000005172 -0.003801951 16 8 -0.004560437 0.000007801 -0.014643015 17 16 -0.021103745 0.000012249 -0.030431622 18 1 0.001248330 -0.000757679 0.002618628 19 1 0.001247325 0.000755861 0.002617981 ------------------------------------------------------------------- Cartesian Forces: Max 0.030431622 RMS 0.007128264 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 = 0.000001711 at pt 33 Maximum DWI gradient std dev = 0.001979836 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 = 0.24415 NET REACTION COORDINATE UP TO THIS POINT = 4.15251 # 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 -0.714785 0.710724 -0.594450 2 6 0 -0.714709 -0.710490 -0.594666 3 6 0 -1.822412 -1.410866 -0.113954 4 6 0 -2.909492 -0.699432 0.411217 5 6 0 -2.909589 0.699103 0.411395 6 6 0 -1.822596 1.410825 -0.113572 7 6 0 0.659165 1.261866 -0.779119 8 6 0 0.659278 -1.261472 -0.779559 9 1 0 -1.821541 -2.498852 -0.098236 10 1 0 -3.751312 -1.242089 0.839744 11 1 0 -3.751491 1.241531 0.840051 12 1 0 -1.821875 2.498806 -0.097565 13 1 0 0.993212 1.244230 -1.832317 14 1 0 0.993295 -1.243434 -1.832763 15 8 0 3.025082 0.000087 -0.192911 16 8 0 1.374573 -0.000324 1.618332 17 16 0 1.633017 0.000007 0.193047 18 1 0 0.768910 2.306577 -0.466410 19 1 0 0.769091 -2.306301 -0.467248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421214 0.000000 3 C 2.441078 1.395929 0.000000 4 C 2.795827 2.414332 1.401316 0.000000 5 C 2.414337 2.795820 2.431032 1.398536 0.000000 6 C 1.395933 2.441074 2.821691 2.431035 1.401318 7 C 1.491844 2.410755 3.707312 4.242512 3.803950 8 C 2.410782 1.491846 2.573739 3.803939 4.242527 9 H 3.431110 2.160963 1.088099 2.163583 3.416210 10 H 3.884699 3.400160 2.158398 1.089390 2.158751 11 H 3.400166 3.884693 3.415653 2.158750 1.089391 12 H 2.160967 3.431108 3.909706 3.416211 2.163583 13 H 2.175821 2.875708 4.234388 4.903301 4.534673 14 H 2.875708 2.175820 3.303112 4.534660 4.903285 15 O 3.827904 3.827840 5.049279 6.006120 6.006175 16 O 3.125285 3.125186 3.900148 4.505451 4.505545 17 S 2.576324 2.576259 3.744970 4.601218 4.601270 18 H 2.182772 3.364560 4.545169 4.830835 4.109242 19 H 3.364596 2.182775 2.764508 4.109221 4.830854 6 7 8 9 10 6 C 0.000000 7 C 2.573768 0.000000 8 C 3.707345 2.523337 0.000000 9 H 3.909707 4.556369 2.854780 0.000000 10 H 3.415656 5.323797 4.698491 2.486619 0.000000 11 H 2.158400 4.698511 5.323818 4.312256 2.483621 12 H 1.088099 2.854838 4.556415 4.997657 4.312258 13 H 3.303121 1.105044 2.738311 4.994049 5.986000 14 H 4.234378 2.738309 1.105049 3.536660 5.445511 15 O 5.049402 2.744684 2.744580 5.453752 6.966268 16 O 3.900349 2.802267 2.802146 4.405042 5.331310 17 S 3.745088 1.867025 1.866938 4.273536 5.563453 18 H 2.764557 1.096017 3.583441 5.471575 5.893342 19 H 4.545212 3.583456 1.096022 2.623856 4.824398 11 12 13 14 15 11 H 0.000000 12 H 2.486620 0.000000 13 H 5.445526 3.536671 0.000000 14 H 5.985982 4.994042 2.487664 0.000000 15 O 6.966357 5.453960 2.892065 2.891992 0.000000 16 O 5.331459 4.405364 3.687998 3.687920 2.450466 17 S 5.563535 4.273726 2.461613 2.461564 1.444579 18 H 4.824436 2.623961 1.744877 3.810492 3.238057 19 H 5.893369 5.471637 3.810499 1.744873 3.237928 16 17 18 19 16 O 0.000000 17 S 1.448527 0.000000 18 H 3.167770 2.549868 0.000000 19 H 3.167615 2.549787 4.612878 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063679 0.7373210 0.6783315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5382210196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.723061846289E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-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=4.31D-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=4.29D-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 0.003535165 0.000423356 0.008527825 2 6 0.003532046 -0.000429471 0.008525343 3 6 0.001060640 -0.000770278 -0.001655632 4 6 -0.000499294 0.000411658 -0.003532164 5 6 -0.000497384 -0.000409946 -0.003532690 6 6 0.001064876 0.000769301 -0.001654783 7 6 0.008348236 -0.002987810 0.015051988 8 6 0.008338979 0.002972540 0.015043382 9 1 -0.000050485 -0.000063938 -0.000284226 10 1 -0.000054135 -0.000019946 -0.000378229 11 1 -0.000053887 0.000020288 -0.000378314 12 1 -0.000049937 0.000063876 -0.000284067 13 1 -0.000024660 0.001392171 0.000995703 14 1 -0.000025060 -0.001393004 0.000994588 15 8 -0.006056963 0.000005291 -0.004757466 16 8 -0.004928325 0.000007320 -0.012707962 17 16 -0.015514945 0.000010213 -0.024764135 18 1 0.000937980 -0.000536193 0.002395733 19 1 0.000937153 0.000534573 0.002395107 ------------------------------------------------------------------- Cartesian Forces: Max 0.024764135 RMS 0.005825727 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 = 0.000001355 at pt 33 Maximum DWI gradient std dev = 0.002351519 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 = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 4.39654 # 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 -0.711197 0.711119 -0.585889 2 6 0 -0.711123 -0.710891 -0.586107 3 6 0 -1.821374 -1.411632 -0.115417 4 6 0 -2.910007 -0.699076 0.407495 5 6 0 -2.910102 0.698749 0.407672 6 6 0 -1.821554 1.411589 -0.115034 7 6 0 0.666416 1.260205 -0.764893 8 6 0 0.666520 -1.259825 -0.765341 9 1 0 -1.822163 -2.499620 -0.101712 10 1 0 -3.752259 -1.242235 0.834645 11 1 0 -3.752435 1.241682 0.834950 12 1 0 -1.822490 2.499573 -0.101039 13 1 0 0.993068 1.261473 -1.821348 14 1 0 0.993147 -1.260687 -1.821808 15 8 0 3.020942 0.000091 -0.196962 16 8 0 1.370665 -0.000318 1.609271 17 16 0 1.628019 0.000011 0.184476 18 1 0 0.778512 2.301555 -0.438309 19 1 0 0.778683 -2.301297 -0.439155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422010 0.000000 3 C 2.441293 1.394720 0.000000 4 C 2.794679 2.412980 1.402246 0.000000 5 C 2.412986 2.794671 2.431596 1.397826 0.000000 6 C 1.394724 2.441288 2.823221 2.431599 1.402248 7 C 1.493772 2.411389 3.708049 4.243121 3.805472 8 C 2.411416 1.493772 2.575861 3.805460 4.243135 9 H 3.431839 2.160694 1.088074 2.164406 3.416525 10 H 3.883500 3.398437 2.158618 1.089435 2.158461 11 H 3.398443 3.883494 3.416470 2.158460 1.089435 12 H 2.160699 3.431837 3.911231 3.416527 2.164406 13 H 2.175722 2.884494 4.239902 4.903620 4.529892 14 H 2.884493 2.175722 3.294857 4.529879 4.903603 15 O 3.819121 3.819063 5.044565 6.002529 6.002582 16 O 3.107896 3.107804 3.893002 4.500742 4.500833 17 S 2.563409 2.563351 3.739115 4.596970 4.597020 18 H 2.184147 3.363880 4.544384 4.829528 4.109810 19 H 3.363916 2.184150 2.767058 4.109789 4.829548 6 7 8 9 10 6 C 0.000000 7 C 2.575894 0.000000 8 C 3.708081 2.520030 0.000000 9 H 3.911232 4.557314 2.858502 0.000000 10 H 3.416475 5.324042 4.699561 2.486574 0.000000 11 H 2.158620 4.699584 5.324062 4.312844 2.483918 12 H 1.088074 2.858564 4.557361 4.999192 4.312846 13 H 3.294865 1.105803 2.752949 5.002848 5.986734 14 H 4.239891 2.752947 1.105806 3.524153 5.438378 15 O 5.044681 2.730243 2.730155 5.450990 6.963034 16 O 3.893196 2.778766 2.778662 4.400923 5.327922 17 S 3.739226 1.847721 1.847653 4.270107 5.559972 18 H 2.767108 1.097102 3.578117 5.470657 5.891243 19 H 4.544427 3.578129 1.097107 2.630133 4.824274 11 12 13 14 15 11 H 0.000000 12 H 2.486574 0.000000 13 H 5.438392 3.524163 0.000000 14 H 5.986715 5.002840 2.522160 0.000000 15 O 6.963120 5.451188 2.888250 2.888189 0.000000 16 O 5.328067 4.401234 3.674758 3.674691 2.446609 17 S 5.560050 4.270286 2.453116 2.453079 1.444206 18 H 4.824313 2.630242 1.743733 3.827493 3.222341 19 H 5.891272 5.470720 3.827499 1.743730 3.222231 16 17 18 19 16 O 0.000000 17 S 1.447851 0.000000 18 H 3.137172 2.531132 0.000000 19 H 3.137036 2.531068 4.602853 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225510 0.7400038 0.6792006 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8901088220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.chk" B after Tr= 0.000160 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) = -0.748405484160E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-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 0.003349693 0.000363382 0.007934931 2 6 0.003346673 -0.000369480 0.007932408 3 6 0.000937676 -0.000689402 -0.001177591 4 6 -0.000495445 0.000266394 -0.003618902 5 6 -0.000493454 -0.000264518 -0.003619407 6 6 0.000942084 0.000688246 -0.001176567 7 6 0.005698481 -0.000280987 0.012274728 8 6 0.005691178 0.000268525 0.012266653 9 1 -0.000048053 -0.000056452 -0.000274865 10 1 -0.000097587 -0.000005407 -0.000441587 11 1 -0.000097328 0.000005788 -0.000441692 12 1 -0.000047466 0.000056385 -0.000274697 13 1 -0.000034932 0.001391127 0.000906874 14 1 -0.000035323 -0.001391843 0.000905800 15 8 -0.004596343 0.000005281 -0.005575323 16 8 -0.005036412 0.000006675 -0.010544729 17 16 -0.010244179 0.000007674 -0.019344133 18 1 0.000630684 -0.000341933 0.002134341 19 1 0.000630054 0.000340546 0.002133758 ------------------------------------------------------------------- Cartesian Forces: Max 0.019344133 RMS 0.004647528 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 = 0.000000901 at pt 33 Maximum DWI gradient std dev = 0.002844161 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 = 0.24388 NET REACTION COORDINATE UP TO THIS POINT = 4.64042 # 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 -0.707185 0.711516 -0.576368 2 6 0 -0.707115 -0.711295 -0.576589 3 6 0 -1.820289 -1.412437 -0.116604 4 6 0 -2.910691 -0.698796 0.402922 5 6 0 -2.910784 0.698471 0.403099 6 6 0 -1.820463 1.412393 -0.116221 7 6 0 0.672171 1.261130 -0.750955 8 6 0 0.672267 -1.260764 -0.751413 9 1 0 -1.822863 -2.500426 -0.105631 10 1 0 -3.754069 -1.242231 0.827599 11 1 0 -3.754241 1.241684 0.827903 12 1 0 -1.823181 2.500378 -0.104955 13 1 0 0.992533 1.282062 -1.809590 14 1 0 0.992606 -1.281285 -1.810065 15 8 0 3.017293 0.000096 -0.202541 16 8 0 1.365989 -0.000312 1.600355 17 16 0 1.624283 0.000014 0.176505 18 1 0 0.785820 2.298227 -0.408288 19 1 0 0.785983 -2.297989 -0.409142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422810 0.000000 3 C 2.441629 1.393679 0.000000 4 C 2.793462 2.411503 1.402914 0.000000 5 C 2.411508 2.793454 2.432119 1.397267 0.000000 6 C 1.393683 2.441624 2.824829 2.432123 1.402917 7 C 1.495052 2.413150 3.709813 4.243777 3.806047 8 C 2.413176 1.495050 2.576591 3.806033 4.243790 9 H 3.432623 2.160483 1.088048 2.165148 3.416917 10 H 3.882235 3.396699 2.158703 1.089476 2.158160 11 H 3.396705 3.882228 3.417107 2.158158 1.089476 12 H 2.160488 3.432621 3.912833 3.416919 2.165148 13 H 2.176098 2.895266 4.247174 4.904505 4.524649 14 H 2.895264 2.176098 3.285937 4.524636 4.904486 15 O 3.810197 3.810145 5.040320 5.999670 5.999719 16 O 3.089153 3.089068 3.885152 4.495744 4.495831 17 S 2.551234 2.551182 3.734435 4.594083 4.594129 18 H 2.185170 3.363689 4.543777 4.827464 4.108825 19 H 3.363723 2.185173 2.768110 4.108804 4.827483 6 7 8 9 10 6 C 0.000000 7 C 2.576625 0.000000 8 C 3.709844 2.521894 0.000000 9 H 3.912834 4.559709 2.859978 0.000000 10 H 3.417112 5.324496 4.699582 2.486670 0.000000 11 H 2.158705 4.699606 5.324515 4.313362 2.483915 12 H 1.088047 2.860041 4.559755 5.000804 4.313364 13 H 3.285945 1.106245 2.772773 5.013696 5.988076 14 H 4.247160 2.772772 1.106247 3.509739 5.430444 15 O 5.040429 2.718559 2.718488 5.448772 6.961028 16 O 3.885337 2.757042 2.756955 4.396559 5.324895 17 S 3.734539 1.832243 1.832192 4.267859 5.558217 18 H 2.768161 1.098139 3.577296 5.470274 5.888366 19 H 4.543820 3.577306 1.098142 2.634232 4.822471 11 12 13 14 15 11 H 0.000000 12 H 2.486670 0.000000 13 H 5.430457 3.509747 0.000000 14 H 5.988055 5.013685 2.563347 0.000000 15 O 6.961109 5.448957 2.885429 2.885382 0.000000 16 O 5.325034 4.396856 3.662196 3.662140 2.444839 17 S 5.558290 4.268027 2.446902 2.446876 1.443659 18 H 4.822510 2.634343 1.743265 3.849760 3.209862 19 H 5.888395 5.470338 3.849764 1.743262 3.209770 16 17 18 19 16 O 0.000000 17 S 1.447089 0.000000 18 H 3.107173 2.515311 0.000000 19 H 3.107057 2.515262 4.596216 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368594 0.7425828 0.6797884 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1985486321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.769312734650E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-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=6.25D-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 0.002998635 0.000297731 0.007183316 2 6 0.002995906 -0.000303606 0.007180970 3 6 0.000789734 -0.000572904 -0.000732784 4 6 -0.000590909 0.000167204 -0.003630424 5 6 -0.000588907 -0.000165211 -0.003630836 6 6 0.000794134 0.000571643 -0.000731574 7 6 0.003578110 0.001657628 0.009846632 8 6 0.003572911 -0.001667189 0.009839725 9 1 -0.000042806 -0.000045324 -0.000245584 10 1 -0.000140000 0.000005088 -0.000493238 11 1 -0.000139735 -0.000004681 -0.000493347 12 1 -0.000042196 0.000045257 -0.000245398 13 1 -0.000072422 0.001347843 0.000807118 14 1 -0.000072740 -0.001348397 0.000806145 15 8 -0.003190274 0.000005102 -0.006160196 16 8 -0.004799836 0.000005899 -0.008376851 17 16 -0.005775180 0.000005068 -0.014624506 18 1 0.000363000 -0.000197636 0.001850678 19 1 0.000362574 0.000196485 0.001850156 ------------------------------------------------------------------- Cartesian Forces: Max 0.014624506 RMS 0.003693610 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 = 0.000000440 at pt 33 Maximum DWI gradient std dev = 0.003451326 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 = 0.24378 NET REACTION COORDINATE UP TO THIS POINT = 4.88420 # 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 -0.702987 0.711888 -0.566161 2 6 0 -0.702922 -0.711676 -0.566386 3 6 0 -1.819236 -1.413214 -0.117405 4 6 0 -2.911730 -0.698579 0.397472 5 6 0 -2.911820 0.698257 0.397648 6 6 0 -1.819404 1.413168 -0.117019 7 6 0 0.676346 1.264453 -0.737526 8 6 0 0.676436 -1.264100 -0.737993 9 1 0 -1.823593 -2.501198 -0.109624 10 1 0 -3.756985 -1.242094 0.818392 11 1 0 -3.757152 1.241554 0.818694 12 1 0 -1.823900 2.501148 -0.108945 13 1 0 0.991206 1.305502 -1.797355 14 1 0 0.991274 -1.304733 -1.797846 15 8 0 3.014394 0.000101 -0.209729 16 8 0 1.360866 -0.000306 1.591993 17 16 0 1.622024 0.000016 0.169343 18 1 0 0.790434 2.296531 -0.377263 19 1 0 0.790592 -2.296311 -0.378127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423564 0.000000 3 C 2.442018 1.392802 0.000000 4 C 2.792230 2.409985 1.403334 0.000000 5 C 2.409990 2.792222 2.432556 1.396836 0.000000 6 C 1.392806 2.442012 2.826382 2.432561 1.403336 7 C 1.495746 2.415938 3.712463 4.244527 3.805803 8 C 2.415960 1.495744 2.575993 3.805789 4.244538 9 H 3.433380 2.160306 1.088020 2.165785 3.417320 10 H 3.880970 3.395034 2.158673 1.089512 2.157844 11 H 3.395039 3.880963 3.417542 2.157842 1.089512 12 H 2.160311 3.433378 3.914375 3.417322 2.165785 13 H 2.176812 2.907638 4.255847 4.905764 4.518893 14 H 2.907634 2.176812 3.276373 4.518881 4.905742 15 O 3.801659 3.801614 5.036860 5.997983 5.998028 16 O 3.069909 3.069831 3.877034 4.491051 4.491135 17 S 2.540355 2.540310 3.731181 4.592930 4.592973 18 H 2.185654 3.363805 4.543139 4.824616 4.106294 19 H 3.363837 2.185657 2.767497 4.106275 4.824637 6 7 8 9 10 6 C 0.000000 7 C 2.576027 0.000000 8 C 3.712491 2.528554 0.000000 9 H 3.914375 4.563341 2.859266 0.000000 10 H 3.417547 5.325231 4.698727 2.486878 0.000000 11 H 2.158675 4.698750 5.325249 4.313770 2.483647 12 H 1.088020 2.859328 4.563384 5.002346 4.313772 13 H 3.276378 1.106373 2.797174 5.026181 5.989799 14 H 4.255829 2.797173 1.106374 3.493579 5.421678 15 O 5.036959 2.709912 2.709856 5.447259 6.960722 16 O 3.877209 2.737671 2.737601 4.392122 5.322864 17 S 3.731277 1.820857 1.820820 4.266868 5.558582 18 H 2.767546 1.099086 3.580673 5.470189 5.884766 19 H 4.543181 3.580679 1.099088 2.635912 4.819075 11 12 13 14 15 11 H 0.000000 12 H 2.486877 0.000000 13 H 5.421688 3.493583 0.000000 14 H 5.989775 5.026164 2.610235 0.000000 15 O 6.960797 5.447429 2.884080 2.884046 0.000000 16 O 5.322998 4.392402 3.650954 3.650909 2.445477 17 S 5.558651 4.267024 2.443385 2.443368 1.443049 18 H 4.819111 2.636021 1.743304 3.876531 3.201196 19 H 5.884798 5.470251 3.876534 1.743302 3.201119 16 17 18 19 16 O 0.000000 17 S 1.446422 0.000000 18 H 3.078770 2.502859 0.000000 19 H 3.078673 2.502822 4.592842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489682 0.7449018 0.6800227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4493902367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.chk" B after Tr= -0.000016 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) = -0.786727352427E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-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 0.002539495 0.000232026 0.006337577 2 6 0.002537203 -0.000237476 0.006335616 3 6 0.000610276 -0.000439069 -0.000353232 4 6 -0.000775613 0.000103979 -0.003574752 5 6 -0.000773688 -0.000101932 -0.003574995 6 6 0.000614452 0.000437805 -0.000351847 7 6 0.002095753 0.002680318 0.007926353 8 6 0.002092434 -0.002687384 0.007920922 9 1 -0.000035546 -0.000032912 -0.000197521 10 1 -0.000176669 0.000011036 -0.000526666 11 1 -0.000176407 -0.000010625 -0.000526753 12 1 -0.000034940 0.000032848 -0.000197314 13 1 -0.000111933 0.001250201 0.000712261 14 1 -0.000112148 -0.001250591 0.000711423 15 8 -0.002005373 0.000004750 -0.006448195 16 8 -0.004186737 0.000005061 -0.006443823 17 16 -0.002433673 0.000002906 -0.010888034 18 1 0.000166682 -0.000112293 0.001569710 19 1 0.000166432 0.000111351 0.001569268 ------------------------------------------------------------------- Cartesian Forces: Max 0.010888034 RMS 0.002988889 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 = 0.004198948 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 = 0.24385 NET REACTION COORDINATE UP TO THIS POINT = 5.12805 # 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 -0.698883 0.712215 -0.555616 2 6 0 -0.698821 -0.712012 -0.555844 3 6 0 -1.818334 -1.413899 -0.117751 4 6 0 -2.913345 -0.698409 0.391168 5 6 0 -2.913431 0.698091 0.391344 6 6 0 -1.818495 1.413851 -0.117363 7 6 0 0.679161 1.269457 -0.724617 8 6 0 0.679246 -1.269115 -0.725092 9 1 0 -1.824296 -2.501866 -0.113184 10 1 0 -3.761168 -1.241873 0.807034 11 1 0 -3.761330 1.241342 0.807334 12 1 0 -1.824591 2.501815 -0.112499 13 1 0 0.988974 1.330638 -1.784845 14 1 0 0.989039 -1.329876 -1.785352 15 8 0 3.012344 0.000107 -0.218415 16 8 0 1.355862 -0.000300 1.584453 17 16 0 1.621205 0.000017 0.163044 18 1 0 0.792617 2.295984 -0.346190 19 1 0 0.792771 -2.295782 -0.347063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424227 0.000000 3 C 2.442387 1.392077 0.000000 4 C 2.791075 2.408554 1.403557 0.000000 5 C 2.408559 2.791067 2.432882 1.396500 0.000000 6 C 1.392081 2.442381 2.827749 2.432887 1.403560 7 C 1.496023 2.419409 3.715665 4.245418 3.805068 8 C 2.419428 1.496020 2.574438 3.805056 4.245428 9 H 3.434038 2.160143 1.087993 2.166300 3.417673 10 H 3.879802 3.393546 2.158570 1.089542 2.157525 11 H 3.393551 3.879794 3.417794 2.157523 1.089542 12 H 2.160148 3.434035 3.915722 3.417675 2.166300 13 H 2.177686 2.920876 4.265286 4.907154 4.512725 14 H 2.920867 2.177686 3.266388 4.512714 4.907130 15 O 3.793943 3.793905 5.034381 5.997775 5.997816 16 O 3.051155 3.051085 3.869274 4.487473 4.487552 17 S 2.531108 2.531068 3.729401 4.593690 4.593730 18 H 2.185579 3.363983 4.542299 4.821228 4.102684 19 H 3.364012 2.185581 2.765533 4.102668 4.821251 6 7 8 9 10 6 C 0.000000 7 C 2.574469 0.000000 8 C 3.715690 2.538573 0.000000 9 H 3.915723 4.567716 2.856891 0.000000 10 H 3.417800 5.326279 4.697385 2.487138 0.000000 11 H 2.158571 4.697406 5.326297 4.314053 2.483215 12 H 1.087993 2.856950 4.567755 5.003681 4.314055 13 H 3.266390 1.106260 2.824487 5.039547 5.991619 14 H 4.265263 2.824485 1.106261 3.476285 5.412270 15 O 5.034470 2.703929 2.703885 5.446469 6.962364 16 O 3.869436 2.720663 2.720606 4.387847 5.322582 17 S 3.729489 1.812972 1.812945 4.266989 5.561200 18 H 2.765579 1.099925 3.586969 5.470090 5.880758 19 H 4.542340 3.586975 1.099927 2.635567 4.814668 11 12 13 14 15 11 H 0.000000 12 H 2.487136 0.000000 13 H 5.412278 3.476283 0.000000 14 H 5.991592 5.039524 2.660514 0.000000 15 O 6.962433 5.446622 2.884102 2.884079 0.000000 16 O 5.322709 4.388109 3.641177 3.641142 2.448319 17 S 5.561266 4.267133 2.442241 2.442232 1.442490 18 H 4.814699 2.635670 1.743610 3.905973 3.196022 19 H 5.880792 5.470150 3.905975 1.743608 3.195960 16 17 18 19 16 O 0.000000 17 S 1.445963 0.000000 18 H 3.052465 2.493459 0.000000 19 H 3.052386 2.493433 4.591766 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591551 0.7468278 0.6798753 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6407247514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.801445181707E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-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 0.002042607 0.000173826 0.005484476 2 6 0.002040811 -0.000178707 0.005482994 3 6 0.000406496 -0.000307741 -0.000058869 4 6 -0.001013168 0.000065532 -0.003472910 5 6 -0.001011395 -0.000063506 -0.003472908 6 6 0.000410267 0.000306569 -0.000057369 7 6 0.001179964 0.002925587 0.006498675 8 6 0.001178057 -0.002930824 0.006494692 9 1 -0.000028134 -0.000021699 -0.000138253 10 1 -0.000204110 0.000013158 -0.000540081 11 1 -0.000203861 -0.000012761 -0.000540126 12 1 -0.000027562 0.000021638 -0.000138028 13 1 -0.000136826 0.001106047 0.000629084 14 1 -0.000136943 -0.001106313 0.000628391 15 8 -0.001131480 0.000004263 -0.006446402 16 8 -0.003247750 0.000004231 -0.004866494 17 16 -0.000214226 0.000001476 -0.008111246 18 1 0.000048686 -0.000075477 0.001312361 19 1 0.000048567 0.000074702 0.001312011 ------------------------------------------------------------------- Cartesian Forces: Max 0.008111246 RMS 0.002477766 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 = 0.005020356 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 = 0.24399 NET REACTION COORDINATE UP TO THIS POINT = 5.37204 # 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 -0.695098 0.712489 -0.544977 2 6 0 -0.695039 -0.712295 -0.545208 3 6 0 -1.817712 -1.414447 -0.117638 4 6 0 -2.915753 -0.698271 0.384016 5 6 0 -2.915835 0.697957 0.384192 6 6 0 -1.817865 1.414397 -0.117247 7 6 0 0.680985 1.275267 -0.712065 8 6 0 0.681067 -1.274935 -0.712547 9 1 0 -1.824955 -2.502392 -0.115850 10 1 0 -3.766705 -1.241629 0.793638 11 1 0 -3.766861 1.241107 0.793938 12 1 0 -1.825236 2.502340 -0.115160 13 1 0 0.985970 1.356183 -1.772111 14 1 0 0.986032 -1.355426 -1.772632 15 8 0 3.011067 0.000114 -0.228409 16 8 0 1.351663 -0.000294 1.577814 17 16 0 1.621622 0.000018 0.157530 18 1 0 0.793080 2.295945 -0.315690 19 1 0 0.793232 -2.295761 -0.316571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424784 0.000000 3 C 2.442690 1.391484 0.000000 4 C 2.790086 2.407327 1.403659 0.000000 5 C 2.407331 2.790077 2.433097 1.396227 0.000000 6 C 1.391487 2.442685 2.828844 2.433102 1.403661 7 C 1.496076 2.423157 3.719058 4.246501 3.804232 8 C 2.423172 1.496073 2.572407 3.804222 4.246510 9 H 3.434557 2.159978 1.087970 2.166693 3.417937 10 H 3.878819 3.392320 2.158441 1.089564 2.157225 11 H 3.392324 3.878812 3.417912 2.157223 1.089564 12 H 2.159982 3.434554 3.916795 3.417940 2.166693 13 H 2.178575 2.934227 4.274846 4.908473 4.506328 14 H 2.934213 2.178575 3.256297 4.506319 4.908446 15 O 3.787262 3.787230 5.032928 5.999167 5.999203 16 O 3.033733 3.033671 3.862555 4.485885 4.485960 17 S 2.523554 2.523519 3.729001 4.596376 4.596413 18 H 2.185082 3.364029 4.541197 4.817713 4.098714 19 H 3.364055 2.185084 2.762846 4.098703 4.817738 6 7 8 9 10 6 C 0.000000 7 C 2.572435 0.000000 8 C 3.719079 2.550202 0.000000 9 H 3.916795 4.572299 2.853567 0.000000 10 H 3.417918 5.327650 4.695997 2.487386 0.000000 11 H 2.158442 4.696014 5.327667 4.314221 2.482736 12 H 1.087970 2.853619 4.572333 5.004732 4.314223 13 H 3.256295 1.106011 2.852792 5.053029 5.993298 14 H 4.274817 2.852788 1.106012 3.458628 5.402519 15 O 5.033006 2.699856 2.699822 5.446312 6.965968 16 O 3.862706 2.705626 2.705581 4.384051 5.324805 17 S 3.729081 1.807555 1.807535 4.267984 5.566003 18 H 2.762887 1.100664 3.594611 5.469743 5.876792 19 H 4.541237 3.594616 1.100666 2.633987 4.810072 11 12 13 14 15 11 H 0.000000 12 H 2.487384 0.000000 13 H 5.402523 3.458618 0.000000 14 H 5.993268 5.052998 2.711609 0.000000 15 O 6.966030 5.446447 2.884954 2.884940 0.000000 16 O 5.324926 4.384293 3.632597 3.632569 2.452766 17 S 5.566064 4.268114 2.442693 2.442688 1.442050 18 H 4.810096 2.634082 1.743996 3.936041 3.193420 19 H 5.876829 5.469800 3.936044 1.743995 3.193369 16 17 18 19 16 O 0.000000 17 S 1.445713 0.000000 18 H 3.028215 2.486303 0.000000 19 H 3.028153 2.486283 4.591707 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680741 0.7482772 0.6793501 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7797494712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.813997465083E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-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 0.001564246 0.000128156 0.004695218 2 6 0.001562914 -0.000132401 0.004694187 3 6 0.000194186 -0.000192937 0.000147738 4 6 -0.001257035 0.000042507 -0.003347140 5 6 -0.001255453 -0.000040570 -0.003346869 6 6 0.000197445 0.000191915 0.000149279 7 6 0.000655358 0.002689072 0.005435731 8 6 0.000654373 -0.002693092 0.005432977 9 1 -0.000022806 -0.000012933 -0.000078540 10 1 -0.000221431 0.000012909 -0.000536866 11 1 -0.000221202 -0.000012540 -0.000536859 12 1 -0.000022294 0.000012877 -0.000078306 13 1 -0.000144646 0.000936982 0.000556315 14 1 -0.000144691 -0.000937179 0.000555760 15 8 -0.000556952 0.000003703 -0.006220415 16 8 -0.002090519 0.000003459 -0.003619624 17 16 0.001125434 0.000000716 -0.006076084 18 1 -0.000008444 -0.000067307 0.001086876 19 1 -0.000008484 0.000066664 0.001086625 ------------------------------------------------------------------- Cartesian Forces: Max 0.006220415 RMS 0.002091363 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 = 0.005773905 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 = 0.24406 NET REACTION COORDINATE UP TO THIS POINT = 5.61610 # 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 -0.691790 0.712713 -0.534369 2 6 0 -0.691734 -0.712529 -0.534602 3 6 0 -1.817492 -1.414842 -0.117106 4 6 0 -2.919125 -0.698152 0.375992 5 6 0 -2.919204 0.697842 0.376169 6 6 0 -1.817638 1.414789 -0.116711 7 6 0 0.682136 1.281166 -0.699714 8 6 0 0.682216 -1.280843 -0.700202 9 1 0 -1.825611 -2.502767 -0.117340 10 1 0 -3.773632 -1.241409 0.778325 11 1 0 -3.773782 1.240898 0.778626 12 1 0 -1.825878 2.502713 -0.116643 13 1 0 0.982401 1.381026 -1.759179 14 1 0 0.982463 -1.380272 -1.759713 15 8 0 3.010405 0.000120 -0.239513 16 8 0 1.348998 -0.000288 1.572113 17 16 0 1.623040 0.000018 0.152711 18 1 0 0.792551 2.295902 -0.286165 19 1 0 0.792703 -2.295735 -0.287054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425241 0.000000 3 C 2.442908 1.390998 0.000000 4 C 2.789322 2.406379 1.403705 0.000000 5 C 2.406382 2.789314 2.433213 1.395994 0.000000 6 C 1.391001 2.442902 2.829630 2.433218 1.403707 7 C 1.496045 2.426850 3.722369 4.247814 3.803609 8 C 2.426861 1.496042 2.570310 3.803601 4.247823 9 H 3.434934 2.159800 1.087956 2.166977 3.418098 10 H 3.878080 3.391399 2.158324 1.089579 2.156959 11 H 3.391402 3.878074 3.417946 2.156957 1.089579 12 H 2.159803 3.434931 3.917564 3.418101 2.166976 13 H 2.179385 2.947081 4.284003 4.909566 4.499887 14 H 2.947062 2.179384 3.246398 4.499879 4.909537 15 O 3.781663 3.781637 5.032463 6.002146 6.002178 16 O 3.018353 3.018298 3.857600 4.487159 4.487229 17 S 2.517628 2.517598 3.729864 4.600930 4.600964 18 H 2.184345 3.363849 4.539881 4.814494 4.095071 19 H 3.363872 2.184347 2.760067 4.095066 4.814522 6 7 8 9 10 6 C 0.000000 7 C 2.570334 0.000000 8 C 3.722386 2.562009 0.000000 9 H 3.917564 4.576691 2.849916 0.000000 10 H 3.417951 5.329339 4.694910 2.487574 0.000000 11 H 2.158324 4.694924 5.329355 4.314296 2.482307 12 H 1.087955 2.849961 4.576720 5.005480 4.314298 13 H 3.246392 1.105712 2.880466 5.066006 5.994660 14 H 4.283968 2.880460 1.105712 3.441317 5.392713 15 O 5.032531 2.696980 2.696954 5.446689 6.971409 16 O 3.857739 2.692216 2.692180 4.381186 5.330274 17 S 3.729937 1.803682 1.803667 4.269667 5.572845 18 H 2.760102 1.101318 3.602319 5.469049 5.873307 19 H 4.539921 3.602323 1.101319 2.631963 4.806043 11 12 13 14 15 11 H 0.000000 12 H 2.487572 0.000000 13 H 5.392714 3.441299 0.000000 14 H 5.994627 5.065968 2.761298 0.000000 15 O 6.971465 5.446806 2.886015 2.886007 0.000000 16 O 5.330388 4.381410 3.624904 3.624882 2.458102 17 S 5.572901 4.269785 2.443956 2.443953 1.441743 18 H 4.806059 2.632048 1.744366 3.965056 3.192439 19 H 5.873348 5.469104 3.965060 1.744364 3.192399 16 17 18 19 16 O 0.000000 17 S 1.445614 0.000000 18 H 3.005881 2.480606 0.000000 19 H 3.005834 2.480592 4.591637 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763288 0.7491957 0.6784585 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8744317791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.chk" B after Tr= -0.000256 0.000000 0.000565 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) = -0.824754787927E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001137986 0.000095035 0.004010538 2 6 0.001137033 -0.000098642 0.004009856 3 6 -0.000010300 -0.000101580 0.000274795 4 6 -0.001467783 0.000028335 -0.003212576 5 6 -0.001466408 -0.000026544 -0.003212059 6 6 -0.000007581 0.000100724 0.000276319 7 6 0.000353951 0.002243873 0.004609060 8 6 0.000353499 -0.002247094 0.004607274 9 1 -0.000021118 -0.000006603 -0.000027831 10 1 -0.000229561 0.000011724 -0.000522732 11 1 -0.000229356 -0.000011387 -0.000522671 12 1 -0.000020679 0.000006551 -0.000027598 13 1 -0.000140985 0.000765732 0.000489872 14 1 -0.000140984 -0.000765906 0.000489446 15 8 -0.000216595 0.000003131 -0.005855613 16 8 -0.000839634 0.000002768 -0.002619701 17 16 0.001867582 0.000000412 -0.004552621 18 1 -0.000029533 -0.000069764 0.000893198 19 1 -0.000029533 0.000069236 0.000893045 ------------------------------------------------------------------- Cartesian Forces: Max 0.005855613 RMS 0.001790631 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 = 0.006348899 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 = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 5.86015 # 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 -0.689068 0.712893 -0.523858 2 6 0 -0.689014 -0.712719 -0.524093 3 6 0 -1.817779 -1.415085 -0.116236 4 6 0 -2.923550 -0.698043 0.367089 5 6 0 -2.923626 0.697739 0.367268 6 6 0 -1.817918 1.415030 -0.115837 7 6 0 0.682797 1.286673 -0.687532 8 6 0 0.682876 -1.286357 -0.688024 9 1 0 -1.826367 -2.503001 -0.117600 10 1 0 -3.781911 -1.241241 0.761242 11 1 0 -3.782054 1.240740 0.761546 12 1 0 -1.826620 2.502945 -0.116896 13 1 0 0.978435 1.404262 -1.746174 14 1 0 0.978496 -1.403513 -1.746720 15 8 0 3.010178 0.000126 -0.251517 16 8 0 1.348563 -0.000283 1.567434 17 16 0 1.625248 0.000019 0.148554 18 1 0 0.791545 2.295572 -0.258037 19 1 0 0.791697 -2.295420 -0.258930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425612 0.000000 3 C 2.443038 1.390602 0.000000 4 C 2.788806 2.405737 1.403738 0.000000 5 C 2.405739 2.788799 2.433248 1.395782 0.000000 6 C 1.390604 2.443033 2.830115 2.433253 1.403740 7 C 1.496004 2.430256 3.725420 4.249361 3.803384 8 C 2.430265 1.496001 2.568422 3.803379 4.249369 9 H 3.435181 2.159611 1.087951 2.167165 3.418159 10 H 3.877602 3.390786 2.158241 1.089589 2.156737 11 H 3.390788 3.877597 3.417935 2.156735 1.089589 12 H 2.159613 3.435178 3.918040 3.418161 2.167165 13 H 2.180049 2.958966 4.292345 4.910301 4.493539 14 H 2.958942 2.180047 3.236938 4.493533 4.910271 15 O 3.777120 3.777098 5.032921 6.006600 6.006629 16 O 3.005673 3.005624 3.855144 4.492066 4.492130 17 S 2.513243 2.513217 3.731899 4.607235 4.607266 18 H 2.183518 3.363429 4.538464 4.811907 4.092257 19 H 3.363451 2.183521 2.757665 4.092258 4.811938 6 7 8 9 10 6 C 0.000000 7 C 2.568441 0.000000 8 C 3.725435 2.573030 0.000000 9 H 3.918040 4.580650 2.846385 0.000000 10 H 3.417940 5.331314 4.694330 2.487680 0.000000 11 H 2.158241 4.694340 5.331330 4.314302 2.481981 12 H 1.087951 2.846422 4.580674 5.005946 4.314304 13 H 3.236929 1.105419 2.906281 5.077979 5.995558 14 H 4.292307 2.906272 1.105420 3.424932 5.383092 15 O 5.032979 2.694813 2.694793 5.447545 6.978477 16 O 3.855271 2.680368 2.680340 4.379854 5.339634 17 S 3.731964 1.800759 1.800747 4.271954 5.581530 18 H 2.757694 1.101894 3.609282 5.468043 5.870645 19 H 4.538503 3.609286 1.101895 2.630081 4.803117 11 12 13 14 15 11 H 0.000000 12 H 2.487678 0.000000 13 H 5.383089 3.424907 0.000000 14 H 5.995524 5.077935 2.807776 0.000000 15 O 6.978527 5.447646 2.886794 2.886792 0.000000 16 O 5.339740 4.380058 3.617975 3.617958 2.463645 17 S 5.581582 4.272060 2.445457 2.445455 1.441557 18 H 4.803127 2.630155 1.744682 3.991787 3.192405 19 H 5.870690 5.468096 3.991794 1.744681 3.192373 16 17 18 19 16 O 0.000000 17 S 1.445606 0.000000 18 H 2.985559 2.475872 0.000000 19 H 2.985525 2.475861 4.590992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842514 0.7495455 0.6772152 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9294902078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.834044890510E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-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=2.38D-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 0.000779273 0.000071313 0.003445022 2 6 0.000778593 -0.000074327 0.003444581 3 6 -0.000194405 -0.000035322 0.000334734 4 6 -0.001621553 0.000018771 -0.003076930 5 6 -0.001620377 -0.000017144 -0.003076229 6 6 -0.000192187 0.000034620 0.000336202 7 6 0.000164576 0.001766116 0.003941190 8 6 0.000164401 -0.001768780 0.003940147 9 1 -0.000023334 -0.000002160 0.000008466 10 1 -0.000230177 0.000010538 -0.000502841 11 1 -0.000229994 -0.000010246 -0.000502737 12 1 -0.000022967 0.000002113 0.000008691 13 1 -0.000132094 0.000609024 0.000427192 14 1 -0.000132070 -0.000609196 0.000426884 15 8 -0.000040005 0.000002597 -0.005431665 16 8 0.000385730 0.000002178 -0.001801874 17 16 0.002234356 0.000000332 -0.003380727 18 1 -0.000033888 -0.000071590 0.000729982 19 1 -0.000033876 0.000071165 0.000729913 ------------------------------------------------------------------- Cartesian Forces: Max 0.005431665 RMS 0.001561377 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 = 0.006618998 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 = 0.24399 NET REACTION COORDINATE UP TO THIS POINT = 6.10414 # 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 -0.687000 0.713035 -0.513517 2 6 0 -0.686948 -0.712869 -0.513752 3 6 0 -1.818643 -1.415197 -0.115148 4 6 0 -2.928987 -0.697943 0.357382 5 6 0 -2.929059 0.697644 0.357564 6 6 0 -1.818775 1.415140 -0.114744 7 6 0 0.683046 1.291508 -0.675616 8 6 0 0.683125 -1.291201 -0.676111 9 1 0 -1.827357 -2.503116 -0.116812 10 1 0 -3.791383 -1.241133 0.742653 11 1 0 -3.791519 1.240641 0.742961 12 1 0 -1.827598 2.503058 -0.116099 13 1 0 0.974184 1.425199 -1.733333 14 1 0 0.974246 -1.424456 -1.733888 15 8 0 3.010215 0.000132 -0.264164 16 8 0 1.350894 -0.000278 1.563894 17 16 0 1.628053 0.000019 0.145069 18 1 0 0.790346 2.294884 -0.231781 19 1 0 0.790499 -2.294746 -0.232676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425904 0.000000 3 C 2.443089 1.390281 0.000000 4 C 2.788517 2.405377 1.403782 0.000000 5 C 2.405379 2.788512 2.433224 1.395587 0.000000 6 C 1.390283 2.443084 2.830337 2.433227 1.403783 7 C 1.495973 2.433231 3.728113 4.251093 3.803609 8 C 2.433237 1.495971 2.566885 3.803606 4.251101 9 H 3.435319 2.159416 1.087955 2.167279 3.418134 10 H 3.877360 3.390447 2.158199 1.089593 2.156560 11 H 3.390448 3.877356 3.417904 2.156558 1.089593 12 H 2.159418 3.435316 3.918266 3.418136 2.167278 13 H 2.180519 2.969524 4.299564 4.910557 4.487371 14 H 2.969497 2.180517 3.228100 4.487367 4.910526 15 O 3.773567 3.773550 5.034206 6.012300 6.012324 16 O 2.996242 2.996197 3.855793 4.501088 4.501147 17 S 2.510299 2.510276 3.735005 4.615067 4.615095 18 H 2.182699 3.362809 4.537084 4.810153 4.090535 19 H 3.362829 2.182702 2.755910 4.090541 4.810186 6 7 8 9 10 6 C 0.000000 7 C 2.566900 0.000000 8 C 3.728125 2.582708 0.000000 9 H 3.918266 4.584055 2.843251 0.000000 10 H 3.417908 5.333504 4.694318 2.487705 0.000000 11 H 2.158199 4.694324 5.333519 4.314262 2.481774 12 H 1.087955 2.843281 4.584075 5.006174 4.314264 13 H 3.228088 1.105170 2.929379 5.088559 5.995870 14 H 4.299523 2.929368 1.105170 3.409901 5.373833 15 O 5.034255 2.693076 2.693062 5.448859 6.986855 16 O 3.855910 2.670232 2.670209 4.380668 5.353239 17 S 3.735063 1.798473 1.798464 4.274825 5.591766 18 H 2.755932 1.102391 3.615097 5.466845 5.869001 19 H 4.537122 3.615102 1.102392 2.628691 4.801563 11 12 13 14 15 11 H 0.000000 12 H 2.487703 0.000000 13 H 5.373827 3.409870 0.000000 14 H 5.995835 5.088510 2.849655 0.000000 15 O 6.986898 5.448944 2.886987 2.886989 0.000000 16 O 5.353337 4.380854 3.611870 3.611857 2.468834 17 S 5.591813 4.274919 2.446851 2.446849 1.441472 18 H 4.801566 2.628754 1.744938 4.015424 3.192922 19 H 5.869048 5.466896 4.015433 1.744937 3.192897 16 17 18 19 16 O 0.000000 17 S 1.445642 0.000000 18 H 2.967563 2.471877 0.000000 19 H 2.967539 2.471869 4.589630 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3919061 0.7493179 0.6756508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9473964221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.842193946120E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-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 0.000491603 0.000053673 0.002995153 2 6 0.000491122 -0.000056163 0.002994857 3 6 -0.000350056 0.000007965 0.000341980 4 6 -0.001711738 0.000011551 -0.002943681 5 6 -0.001710735 -0.000010112 -0.002942873 6 6 -0.000348266 -0.000008526 0.000343371 7 6 0.000031147 0.001342556 0.003400342 8 6 0.000031098 -0.001344800 0.003399842 9 1 -0.000028490 0.000000905 0.000029554 10 1 -0.000225240 0.000009713 -0.000480544 11 1 -0.000225085 -0.000009456 -0.000480412 12 1 -0.000028192 -0.000000949 0.000029766 13 1 -0.000121856 0.000476376 0.000368740 14 1 -0.000121821 -0.000476558 0.000368533 15 8 0.000029173 0.000002132 -0.005011867 16 8 0.001485257 0.000001699 -0.001138010 17 16 0.002376833 0.000000324 -0.002468413 18 1 -0.000032382 -0.000068610 0.000596829 19 1 -0.000032371 0.000068278 0.000596831 ------------------------------------------------------------------- Cartesian Forces: Max 0.005011867 RMS 0.001396950 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 = 0.006470430 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 = 0.24396 NET REACTION COORDINATE UP TO THIS POINT = 6.34810 # 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 -0.685597 0.713139 -0.503432 2 6 0 -0.685546 -0.712982 -0.503668 3 6 0 -1.820092 -1.415210 -0.113988 4 6 0 -2.935261 -0.697852 0.347051 5 6 0 -2.935330 0.697557 0.347236 6 6 0 -1.820219 1.415151 -0.113579 7 6 0 0.682918 1.295556 -0.664105 8 6 0 0.682997 -1.295256 -0.664601 9 1 0 -1.828697 -2.503141 -0.115327 10 1 0 -3.801750 -1.241076 0.722975 11 1 0 -3.801879 1.240595 0.723290 12 1 0 -1.828926 2.503082 -0.114605 13 1 0 0.969743 1.443436 -1.720916 14 1 0 0.969807 -1.442700 -1.721477 15 8 0 3.010356 0.000137 -0.277172 16 8 0 1.356193 -0.000274 1.561550 17 16 0 1.631267 0.000020 0.142271 18 1 0 0.789080 2.293897 -0.207776 19 1 0 0.789234 -2.293771 -0.208671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426121 0.000000 3 C 2.443075 1.390025 0.000000 4 C 2.788406 2.405238 1.403838 0.000000 5 C 2.405239 2.788401 2.433160 1.395409 0.000000 6 C 1.390026 2.443072 2.830361 2.433163 1.403839 7 C 1.495947 2.435705 3.730407 4.252920 3.804225 8 C 2.435709 1.495946 2.565739 3.804224 4.252929 9 H 3.435369 2.159230 1.087966 2.167336 3.418051 10 H 3.877298 3.390319 2.158193 1.089594 2.156424 11 H 3.390320 3.877295 3.417867 2.156423 1.089594 12 H 2.159231 3.435367 3.918301 3.418052 2.167336 13 H 2.180769 2.978559 4.305491 4.910261 4.481426 14 H 2.978530 2.180766 3.219986 4.481424 4.910231 15 O 3.770893 3.770879 5.036176 6.018904 6.018925 16 O 2.990320 2.990280 3.859826 4.514222 4.514276 17 S 2.508651 2.508632 3.739041 4.624083 4.624108 18 H 2.181944 3.362052 4.535863 4.809274 4.089935 19 H 3.362071 2.181948 2.754890 4.089945 4.809309 6 7 8 9 10 6 C 0.000000 7 C 2.565751 0.000000 8 C 3.730418 2.590812 0.000000 9 H 3.918302 4.586879 2.840650 0.000000 10 H 3.417870 5.335798 4.694812 2.487669 0.000000 11 H 2.158193 4.694816 5.335813 4.314196 2.481671 12 H 1.087966 2.840674 4.586896 5.006223 4.314197 13 H 3.219972 1.104982 2.949315 5.097514 5.995528 14 H 4.305449 2.949302 1.104982 3.396450 5.365049 15 O 5.036217 2.691616 2.691606 5.450599 6.996120 16 O 3.859932 2.661957 2.661939 4.384037 5.370956 17 S 3.739092 1.796670 1.796663 4.278261 5.603143 18 H 2.754907 1.102811 3.619663 5.465608 5.868395 19 H 4.535900 3.619667 1.102811 2.627948 4.801381 11 12 13 14 15 11 H 0.000000 12 H 2.487667 0.000000 13 H 5.365041 3.396414 0.000000 14 H 5.995493 5.097463 2.886136 0.000000 15 O 6.996157 5.450670 2.886453 2.886457 0.000000 16 O 5.371047 4.384206 3.606691 3.606681 2.473288 17 S 5.603186 4.278345 2.447964 2.447963 1.441464 18 H 4.801379 2.628002 1.745140 4.035605 3.193777 19 H 5.868442 5.465657 4.035615 1.745139 3.193758 16 17 18 19 16 O 0.000000 17 S 1.445690 0.000000 18 H 2.952177 2.468539 0.000000 19 H 2.952161 2.468534 4.587668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3992063 0.7485528 0.6738210 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9311455675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.849510401844E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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 0.000270947 0.000039920 0.002645948 2 6 0.000270594 -0.000041965 0.002645731 3 6 -0.000473455 0.000033019 0.000312493 4 6 -0.001745498 0.000005799 -0.002814984 5 6 -0.001744651 -0.000004537 -0.002814131 6 6 -0.000472014 -0.000033468 0.000313802 7 6 -0.000068358 0.001002913 0.002974777 8 6 -0.000068355 -0.001004829 0.002974668 9 1 -0.000035004 0.000002896 0.000038103 10 1 -0.000216850 0.000009164 -0.000457580 11 1 -0.000216720 -0.000008939 -0.000457434 12 1 -0.000034764 -0.000002935 0.000038303 13 1 -0.000112007 0.000371153 0.000317140 14 1 -0.000111971 -0.000371339 0.000317013 15 8 0.000032099 0.000001747 -0.004637607 16 8 0.002392521 0.000001330 -0.000618752 17 16 0.002393068 0.000000328 -0.001763214 18 1 -0.000029792 -0.000061676 0.000492836 19 1 -0.000029790 0.000061421 0.000492888 ------------------------------------------------------------------- Cartesian Forces: Max 0.004637607 RMS 0.001287043 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 = 0.005931658 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 = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.59208 # 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 -0.684807 0.713210 -0.493682 2 6 0 -0.684757 -0.713059 -0.493919 3 6 0 -1.822074 -1.415158 -0.112893 4 6 0 -2.942118 -0.697771 0.336329 5 6 0 -2.942183 0.697481 0.336517 6 6 0 -1.822195 1.415098 -0.112479 7 6 0 0.682452 1.298833 -0.653088 8 6 0 0.682531 -1.298540 -0.653583 9 1 0 -1.830441 -2.503105 -0.113538 10 1 0 -3.812645 -1.241059 0.702700 11 1 0 -3.812769 1.240586 0.703021 12 1 0 -1.830659 2.503044 -0.112807 13 1 0 0.965207 1.458959 -1.709085 14 1 0 0.965272 -1.458230 -1.709651 15 8 0 3.010469 0.000142 -0.290294 16 8 0 1.364272 -0.000271 1.560339 17 16 0 1.634719 0.000020 0.140129 18 1 0 0.787788 2.292712 -0.186111 19 1 0 0.787942 -2.292597 -0.187003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426269 0.000000 3 C 2.443015 1.389824 0.000000 4 C 2.788411 2.405249 1.403903 0.000000 5 C 2.405250 2.788408 2.433076 1.395252 0.000000 6 C 1.389825 2.443013 2.830255 2.433078 1.403903 7 C 1.495914 2.437684 3.732318 4.254747 3.805118 8 C 2.437687 1.495913 2.564954 3.805118 4.254756 9 H 3.435356 2.159061 1.087980 2.167357 3.417934 10 H 3.877353 3.390334 2.158212 1.089590 2.156323 11 H 3.390335 3.877351 3.417829 2.156322 1.089590 12 H 2.159063 3.435354 3.918212 3.417936 2.167357 13 H 2.180801 2.986080 4.310140 4.909419 4.475716 14 H 2.986050 2.180798 3.212598 4.475715 4.909389 15 O 3.768939 3.768928 5.038652 6.026029 6.026047 16 O 2.987771 2.987735 3.867093 4.530971 4.531022 17 S 2.508098 2.508081 3.743817 4.633880 4.633903 18 H 2.181275 3.361219 4.534869 4.809172 4.090304 19 H 3.361237 2.181279 2.754555 4.090317 4.809207 6 7 8 9 10 6 C 0.000000 7 C 2.564962 0.000000 8 C 3.732328 2.597373 0.000000 9 H 3.918212 4.589169 2.838600 0.000000 10 H 3.417832 5.338080 4.695680 2.487598 0.000000 11 H 2.158212 4.695682 5.338094 4.314119 2.481645 12 H 1.087980 2.838619 4.589184 5.006150 4.314120 13 H 3.212582 1.104863 2.966107 5.104838 5.994554 14 H 4.310098 2.966093 1.104863 3.384576 5.356780 15 O 5.038687 2.690332 2.690326 5.452697 7.005820 16 O 3.867191 2.655523 2.655508 4.390016 5.392177 17 S 3.743863 1.795249 1.795244 4.282210 5.615206 18 H 2.754568 1.103158 3.623078 5.464454 5.868689 19 H 4.534906 3.623083 1.103158 2.627858 4.802365 11 12 13 14 15 11 H 0.000000 12 H 2.487596 0.000000 13 H 5.356771 3.384537 0.000000 14 H 5.994520 5.104786 2.917189 0.000000 15 O 7.005852 5.452756 2.885171 2.885178 0.000000 16 O 5.392261 4.390170 3.602462 3.602454 2.476854 17 S 5.615245 4.282284 2.448743 2.448742 1.441510 18 H 4.802359 2.627905 1.745300 4.052436 3.194846 19 H 5.868736 5.464500 4.052447 1.745299 3.194832 16 17 18 19 16 O 0.000000 17 S 1.445730 0.000000 18 H 2.939420 2.465798 0.000000 19 H 2.939408 2.465794 4.585309 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060484 0.7473380 0.6717999 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8857538299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.856249898760E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=8.66D-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 0.000108288 0.000029055 0.002377234 2 6 0.000108024 -0.000030746 0.002377062 3 6 -0.000564715 0.000045645 0.000261826 4 6 -0.001736954 0.000001452 -0.002692660 5 6 -0.001736234 -0.000000347 -0.002691809 6 6 -0.000563547 -0.000046002 0.000263052 7 6 -0.000141870 0.000747456 0.002652450 8 6 -0.000141859 -0.000749120 0.002652600 9 1 -0.000041398 0.000004018 0.000038221 10 1 -0.000206822 0.000008692 -0.000434907 11 1 -0.000206715 -0.000008493 -0.000434758 12 1 -0.000041206 -0.000004054 0.000038406 13 1 -0.000103159 0.000292062 0.000275000 14 1 -0.000103124 -0.000292246 0.000274932 15 8 -0.000002237 0.000001444 -0.004326699 16 8 0.003084999 0.000001067 -0.000233137 17 16 0.002344092 0.000000312 -0.001226976 18 1 -0.000027778 -0.000053606 0.000415040 19 1 -0.000027785 0.000053410 0.000415123 ------------------------------------------------------------------- Cartesian Forces: Max 0.004326699 RMS 0.001216281 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 = 0.005221523 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 = 0.24406 NET REACTION COORDINATE UP TO THIS POINT = 6.83614 # 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 -0.684532 0.713249 -0.484303 2 6 0 -0.684483 -0.713105 -0.484541 3 6 0 -1.824491 -1.415068 -0.111961 4 6 0 -2.949305 -0.697702 0.325428 5 6 0 -2.949368 0.697416 0.325620 6 6 0 -1.824608 1.415006 -0.111542 7 6 0 0.681705 1.301445 -0.642554 8 6 0 0.681784 -1.301159 -0.643049 9 1 0 -1.832579 -2.503033 -0.111764 10 1 0 -3.823735 -1.241066 0.682251 11 1 0 -3.823853 1.240602 0.682579 12 1 0 -1.832789 2.502970 -0.111024 13 1 0 0.960664 1.472087 -1.697857 14 1 0 0.960731 -1.471367 -1.698425 15 8 0 3.010462 0.000146 -0.303373 16 8 0 1.374682 -0.000268 1.560087 17 16 0 1.638280 0.000021 0.138567 18 1 0 0.786471 2.291414 -0.166554 19 1 0 0.786624 -2.291309 -0.167441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426354 0.000000 3 C 2.442924 1.389671 0.000000 4 C 2.788484 2.405349 1.403969 0.000000 5 C 2.405350 2.788482 2.432984 1.395118 0.000000 6 C 1.389672 2.442923 2.830074 2.432986 1.403969 7 C 1.495868 2.439231 3.733897 4.256502 3.806166 8 C 2.439233 1.495867 2.564458 3.806168 4.256510 9 H 3.435297 2.158918 1.087995 2.167356 3.417806 10 H 3.877472 3.390435 2.158246 1.089585 2.156250 11 H 3.390435 3.877471 3.417795 2.156250 1.089585 12 H 2.158919 3.435296 3.918047 3.417807 2.167356 13 H 2.180646 2.992275 4.313678 4.908108 4.470226 14 H 2.992245 2.180643 3.205854 4.470226 4.908080 15 O 3.767523 3.767515 5.041452 6.033341 6.033356 16 O 2.988143 2.988110 3.877127 4.550567 4.550613 17 S 2.508410 2.508394 3.749137 4.644101 4.644121 18 H 2.180693 3.360351 4.534106 4.809666 4.091401 19 H 3.360368 2.180697 2.754778 4.091414 4.809701 6 7 8 9 10 6 C 0.000000 7 C 2.564464 0.000000 8 C 3.733906 2.602603 0.000000 9 H 3.918047 4.591014 2.837038 0.000000 10 H 3.417797 5.340267 4.696779 2.487513 0.000000 11 H 2.158246 4.696779 5.340281 4.314041 2.481668 12 H 1.087995 2.837052 4.591026 5.006003 4.314042 13 H 3.205837 1.104808 2.980149 5.110722 5.993045 14 H 4.313637 2.980135 1.104808 3.374078 5.348997 15 O 5.041481 2.689151 2.689147 5.455058 7.015576 16 O 3.877216 2.650717 2.650704 4.398345 5.416061 17 S 3.749178 1.794127 1.794123 4.286584 5.627566 18 H 2.754788 1.103446 3.625546 5.463438 5.869658 19 H 4.534141 3.625551 1.103446 2.628336 4.804207 11 12 13 14 15 11 H 0.000000 12 H 2.487512 0.000000 13 H 5.348987 3.374038 0.000000 14 H 5.993012 5.110670 2.943454 0.000000 15 O 7.015603 5.455108 2.883205 2.883213 0.000000 16 O 5.416137 4.398486 3.599088 3.599081 2.479568 17 S 5.627601 4.286651 2.449203 2.449203 1.441594 18 H 4.804199 2.628376 1.745431 4.066389 3.196055 19 H 5.869704 5.463481 4.066400 1.745431 3.196044 16 17 18 19 16 O 0.000000 17 S 1.445753 0.000000 18 H 2.929008 2.463567 0.000000 19 H 2.928999 2.463565 4.582723 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123868 0.7457839 0.6696604 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8176106887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.862594386039E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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 -0.000007726 0.000020497 0.002168787 2 6 -0.000007937 -0.000021916 0.002168641 3 6 -0.000627358 0.000051004 0.000202827 4 6 -0.001700337 -0.000001742 -0.002578171 5 6 -0.001699725 0.000002720 -0.002577352 6 6 -0.000626400 -0.000051288 0.000203975 7 6 -0.000194119 0.000563665 0.002415694 8 6 -0.000194110 -0.000565130 0.002415999 9 1 -0.000046763 0.000004526 0.000033690 10 1 -0.000196319 0.000008179 -0.000413191 11 1 -0.000196230 -0.000008003 -0.000413046 12 1 -0.000046607 -0.000004557 0.000033864 13 1 -0.000095434 0.000234991 0.000243080 14 1 -0.000095401 -0.000235171 0.000243051 15 8 -0.000055330 0.000001209 -0.004077978 16 8 0.003577670 0.000000882 0.000039123 17 16 0.002265482 0.000000288 -0.000826578 18 1 -0.000026672 -0.000046606 0.000358742 19 1 -0.000026685 0.000046450 0.000358843 ------------------------------------------------------------------- Cartesian Forces: Max 0.004077978 RMS 0.001169209 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 = 0.004581359 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 = 0.24415 NET REACTION COORDINATE UP TO THIS POINT = 7.08029 # 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 -0.684662 0.713263 -0.475289 2 6 0 -0.684614 -0.713124 -0.475527 3 6 0 -1.827241 -1.414958 -0.111242 4 6 0 -2.956628 -0.697644 0.314495 5 6 0 -2.956689 0.697362 0.314690 6 6 0 -1.827354 1.414895 -0.110818 7 6 0 0.680740 1.303534 -0.632423 8 6 0 0.680819 -1.303254 -0.632916 9 1 0 -1.835058 -2.502939 -0.110201 10 1 0 -3.834781 -1.241089 0.661908 11 1 0 -3.834894 1.240632 0.662243 12 1 0 -1.835260 2.502875 -0.109453 13 1 0 0.956180 1.483315 -1.687130 14 1 0 0.956248 -1.482603 -1.687700 15 8 0 3.010275 0.000149 -0.316346 16 8 0 1.386896 -0.000265 1.560579 17 16 0 1.641866 0.000021 0.137484 18 1 0 0.785115 2.290055 -0.148681 19 1 0 0.785268 -2.289957 -0.149564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426387 0.000000 3 C 2.442814 1.389558 0.000000 4 C 2.788593 2.405499 1.404032 0.000000 5 C 2.405500 2.788591 2.432892 1.395006 0.000000 6 C 1.389559 2.442813 2.829852 2.432893 1.404033 7 C 1.495805 2.440434 3.735210 4.258147 3.807276 8 C 2.440435 1.495804 2.564173 3.807279 4.258155 9 H 3.435208 2.158801 1.088010 2.167343 3.417676 10 H 3.877623 3.390584 2.158288 1.089578 2.156199 11 H 3.390584 3.877622 3.417763 2.156199 1.089578 12 H 2.158802 3.435207 3.917841 3.417677 2.167343 13 H 2.180344 2.997420 4.316345 4.906440 4.464924 14 H 2.997391 2.180341 3.199626 4.464924 4.906413 15 O 3.766477 3.766471 5.044418 6.040597 6.040610 16 O 2.990858 2.990828 3.889346 4.572228 4.572270 17 S 2.509369 2.509355 3.754827 4.654483 4.654502 18 H 2.180181 3.359466 4.533533 4.810563 4.092980 19 H 3.359482 2.180185 2.755412 4.092994 4.810597 6 7 8 9 10 6 C 0.000000 7 C 2.564178 0.000000 8 C 3.735217 2.606788 0.000000 9 H 3.917841 4.592514 2.835861 0.000000 10 H 3.417765 5.342314 4.697986 2.487431 0.000000 11 H 2.158288 4.697985 5.342327 4.313970 2.481721 12 H 1.088010 2.835872 4.592525 5.005814 4.313971 13 H 3.199610 1.104806 2.992016 5.115460 5.991132 14 H 4.316306 2.992002 1.104806 3.364666 5.341624 15 O 5.044443 2.688020 2.688019 5.457582 7.025130 16 O 3.889428 2.647226 2.647214 4.408613 5.441798 17 S 3.754864 1.793228 1.793224 4.291288 5.639950 18 H 2.755419 1.103686 3.627289 5.462561 5.871070 19 H 4.533566 3.627294 1.103686 2.629261 4.806606 11 12 13 14 15 11 H 0.000000 12 H 2.487430 0.000000 13 H 5.341614 3.364626 0.000000 14 H 5.991101 5.115410 2.965918 0.000000 15 O 7.025153 5.457623 2.880649 2.880658 0.000000 16 O 5.441868 4.408742 3.596407 3.596401 2.481574 17 S 5.639981 4.291347 2.449396 2.449396 1.441703 18 H 4.806597 2.629296 1.745543 4.078089 3.197361 19 H 5.871115 5.462601 4.078100 1.745542 3.197353 16 17 18 19 16 O 0.000000 17 S 1.445756 0.000000 18 H 2.920492 2.461740 0.000000 19 H 2.920485 2.461739 4.580012 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182382 0.7439946 0.6674602 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7329914558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.868657179172E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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 -0.000088436 0.000013870 0.002003879 2 6 -0.000088608 -0.000015082 0.002003751 3 6 -0.000666524 0.000052678 0.000144044 4 6 -0.001646718 -0.000004052 -0.002472178 5 6 -0.001646196 0.000004931 -0.002471407 6 6 -0.000665729 -0.000052908 0.000145117 7 6 -0.000229598 0.000435363 0.002244492 8 6 -0.000229602 -0.000436677 0.002244883 9 1 -0.000050759 0.000004672 0.000027197 10 1 -0.000185873 0.000007634 -0.000392888 11 1 -0.000185799 -0.000007475 -0.000392751 12 1 -0.000050631 -0.000004697 0.000027358 13 1 -0.000088703 0.000194971 0.000220221 14 1 -0.000088673 -0.000195144 0.000220215 15 8 -0.000116447 0.000001028 -0.003880418 16 8 0.003905368 0.000000754 0.000222410 17 16 0.002175609 0.000000260 -0.000531788 18 1 -0.000026332 -0.000041474 0.000318877 19 1 -0.000026349 0.000041346 0.000318985 ------------------------------------------------------------------- Cartesian Forces: Max 0.003905368 RMS 0.001134435 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 = 0.004115483 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 7.32451 # 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 -0.685096 0.713255 -0.466605 2 6 0 -0.685049 -0.713122 -0.466843 3 6 0 -1.830230 -1.414836 -0.110747 4 6 0 -2.963960 -0.697596 0.303609 5 6 0 -2.964019 0.697318 0.303807 6 6 0 -1.830340 1.414772 -0.110319 7 6 0 0.679612 1.305238 -0.622581 8 6 0 0.679691 -1.304964 -0.623072 9 1 0 -1.837810 -2.502832 -0.108941 10 1 0 -3.845642 -1.241121 0.641814 11 1 0 -3.845751 1.240671 0.642156 12 1 0 -1.838006 2.502767 -0.108185 13 1 0 0.951796 1.493145 -1.676759 14 1 0 0.951866 -1.492442 -1.677329 15 8 0 3.009878 0.000152 -0.329210 16 8 0 1.400446 -0.000263 1.561610 17 16 0 1.645428 0.000021 0.136777 18 1 0 0.783704 2.288653 -0.132034 19 1 0 0.783855 -2.288562 -0.132911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426377 0.000000 3 C 2.442691 1.389478 0.000000 4 C 2.788718 2.405675 1.404089 0.000000 5 C 2.405676 2.788717 2.432802 1.394913 0.000000 6 C 1.389478 2.442690 2.829609 2.432803 1.404090 7 C 1.495727 2.441379 3.736320 4.259670 3.808386 8 C 2.441379 1.495727 2.564031 3.808389 4.259678 9 H 3.435097 2.158707 1.088024 2.167323 3.417552 10 H 3.877786 3.390760 2.158335 1.089571 2.156166 11 H 3.390760 3.877786 3.417734 2.156165 1.089571 12 H 2.158708 3.435096 3.917612 3.417553 2.167323 13 H 2.179935 3.001794 4.318381 4.904523 4.459774 14 H 3.001766 2.179932 3.193785 4.459774 4.904498 15 O 3.765664 3.765658 5.047431 6.047648 6.047659 16 O 2.995371 2.995343 3.903212 4.595311 4.595349 17 S 2.510799 2.510787 3.760756 4.664864 4.664881 18 H 2.179722 3.358568 4.533093 4.811699 4.094842 19 H 3.358583 2.179726 2.756326 4.094856 4.811731 6 7 8 9 10 6 C 0.000000 7 C 2.564034 0.000000 8 C 3.736327 2.610202 0.000000 9 H 3.917612 4.593761 2.834965 0.000000 10 H 3.417735 5.344208 4.699218 2.487356 0.000000 11 H 2.158335 4.699216 5.344220 4.313907 2.481792 12 H 1.088024 2.834974 4.593770 5.005599 4.313907 13 H 3.193768 1.104845 3.002284 5.119354 5.988939 14 H 4.318343 3.002271 1.104846 3.356042 5.334573 15 O 5.047452 2.686904 2.686904 5.460176 7.034330 16 O 3.903287 2.644736 2.644725 4.420395 5.468747 17 S 3.760790 1.792489 1.792486 4.296230 5.652198 18 H 2.756332 1.103891 3.628501 5.461794 5.872732 19 H 4.533125 3.628505 1.103891 2.630516 4.809322 11 12 13 14 15 11 H 0.000000 12 H 2.487355 0.000000 13 H 5.334563 3.356003 0.000000 14 H 5.988910 5.119306 2.985588 0.000000 15 O 7.034350 5.460211 2.877606 2.877616 0.000000 16 O 5.468811 4.420514 3.594244 3.594238 2.483037 17 S 5.652226 4.296283 2.449379 2.449379 1.441828 18 H 4.809312 2.630547 1.745641 4.088141 3.198744 19 H 5.872774 5.461832 4.088152 1.745641 3.198738 16 17 18 19 16 O 0.000000 17 S 1.445741 0.000000 18 H 2.913406 2.460215 0.000000 19 H 2.913400 2.460214 4.577215 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236542 0.7420538 0.6652394 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6371128157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.874502500056E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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=7.96D-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 -0.000143465 0.000008817 0.001870101 2 6 -0.000143612 -0.000009872 0.001869981 3 6 -0.000687494 0.000052708 0.000090135 4 6 -0.001583606 -0.000005753 -0.002374565 5 6 -0.001583160 0.000006555 -0.002373849 6 6 -0.000686825 -0.000052895 0.000091132 7 6 -0.000252502 0.000347530 0.002120651 8 6 -0.000252513 -0.000348724 0.002121076 9 1 -0.000053402 0.000004644 0.000020331 10 1 -0.000175686 0.000007103 -0.000374208 11 1 -0.000175624 -0.000006958 -0.000374082 12 1 -0.000053296 -0.000004664 0.000020481 13 1 -0.000082775 0.000167432 0.000204384 14 1 -0.000082748 -0.000167597 0.000204392 15 8 -0.000179876 0.000000888 -0.003720734 16 8 0.004106622 0.000000667 0.000339521 17 16 0.002082986 0.000000230 -0.000316791 18 1 -0.000026502 -0.000038093 0.000290967 19 1 -0.000026521 0.000037984 0.000291078 ------------------------------------------------------------------- Cartesian Forces: Max 0.004106622 RMS 0.001105221 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 = 0.003813908 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 7.56878 # 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 -0.685754 0.713230 -0.458204 2 6 0 -0.685707 -0.713101 -0.458443 3 6 0 -1.833385 -1.414708 -0.110468 4 6 0 -2.971222 -0.697557 0.292804 5 6 0 -2.971279 0.697282 0.293005 6 6 0 -1.833492 1.414644 -0.110036 7 6 0 0.678365 1.306672 -0.612924 8 6 0 0.678444 -1.306403 -0.613413 9 1 0 -1.840769 -2.502717 -0.108010 10 1 0 -3.856244 -1.241158 0.622020 11 1 0 -3.856349 1.240716 0.622369 12 1 0 -1.840959 2.502651 -0.107245 13 1 0 0.947532 1.502009 -1.666597 14 1 0 0.947604 -1.501315 -1.667167 15 8 0 3.009253 0.000155 -0.341987 16 8 0 1.414963 -0.000261 1.563013 17 16 0 1.648942 0.000022 0.136360 18 1 0 0.782225 2.287212 -0.116209 19 1 0 0.782375 -2.287129 -0.117080 --------------------------------------------------------------------- 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 2.788852 2.405866 1.404139 0.000000 5 C 2.405866 2.788851 2.432713 1.394839 0.000000 6 C 1.389426 2.442560 2.829352 2.432714 1.404139 7 C 1.495638 2.442139 3.737280 4.261075 3.809457 8 C 2.442139 1.495638 2.563976 3.809460 4.261082 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 3.417705 2.156145 1.089564 12 H 2.158633 3.434969 3.917368 3.417435 2.167298 13 H 2.179452 3.005632 4.319987 4.902446 4.454740 14 H 3.005606 2.179450 3.188215 4.454740 4.902422 15 O 3.764978 3.764974 5.050404 6.054406 6.054416 16 O 3.001233 3.001207 3.918287 4.619337 4.619372 17 S 2.512564 2.512553 3.766827 4.675147 4.675163 18 H 2.179299 3.357653 4.532733 4.812951 4.096843 19 H 3.357666 2.179302 2.757420 4.096857 4.812982 6 7 8 9 10 6 C 0.000000 7 C 2.563978 0.000000 8 C 3.737286 2.613074 0.000000 9 H 3.917369 4.594825 2.834261 0.000000 10 H 3.417706 5.345952 4.700420 2.487291 0.000000 11 H 2.158383 4.700418 5.345963 4.313851 2.481874 12 H 1.088037 2.834268 4.594833 5.005369 4.313851 13 H 3.188199 1.104914 3.011442 5.122661 5.986569 14 H 4.319951 3.011430 1.104914 3.347955 5.327759 15 O 5.050422 2.685782 2.685784 5.462767 7.043097 16 O 3.918355 2.642981 2.642971 4.433328 5.496446 17 S 3.766857 1.791865 1.791862 4.301337 5.664227 18 H 2.757425 1.104071 3.629332 5.461098 5.874502 19 H 4.532762 3.629336 1.104071 2.632004 4.812184 11 12 13 14 15 11 H 0.000000 12 H 2.487290 0.000000 13 H 5.327749 3.347917 0.000000 14 H 5.986541 5.122616 3.003325 0.000000 15 O 7.043114 5.462796 2.874169 2.874180 0.000000 16 O 5.496505 4.433437 3.592449 3.592444 2.484106 17 S 5.664252 4.301384 2.449203 2.449204 1.441965 18 H 4.812174 2.632031 1.745730 4.097043 3.200197 19 H 5.874541 5.461133 4.097054 1.745730 3.200193 16 17 18 19 16 O 0.000000 17 S 1.445712 0.000000 18 H 2.907349 2.458908 0.000000 19 H 2.907343 2.458908 4.574341 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286952 0.7400230 0.6630235 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5339201162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.880165081601E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-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 -0.000180228 0.000005025 0.001758736 2 6 -0.000180355 -0.000005961 0.001758624 3 6 -0.000694820 0.000052088 0.000043047 4 6 -0.001515827 -0.000007008 -0.002284700 5 6 -0.001515439 0.000007750 -0.002284037 6 6 -0.000694254 -0.000052239 0.000043970 7 6 -0.000266323 0.000288092 0.002029608 8 6 -0.000266338 -0.000289194 0.002030039 9 1 -0.000054873 0.000004544 0.000013909 10 1 -0.000165835 0.000006622 -0.000357154 11 1 -0.000165782 -0.000006489 -0.000357037 12 1 -0.000054783 -0.000004561 0.000014049 13 1 -0.000077492 0.000148706 0.000193562 14 1 -0.000077466 -0.000148861 0.000193575 15 8 -0.000242615 0.000000777 -0.003587334 16 8 0.004215128 0.000000605 0.000408993 17 16 0.001991203 0.000000201 -0.000160871 18 1 -0.000026940 -0.000036046 0.000271457 19 1 -0.000026961 0.000035949 0.000271564 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215128 RMS 0.001078151 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 = 0.003630340 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 7.81307 # 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 -0.686575 0.713192 -0.450042 2 6 0 -0.686529 -0.713067 -0.450282 3 6 0 -1.836650 -1.414576 -0.110387 4 6 0 -2.978370 -0.697525 0.282087 5 6 0 -2.978425 0.697254 0.282292 6 6 0 -1.836754 1.414511 -0.109950 7 6 0 0.677033 1.307921 -0.603363 8 6 0 0.677112 -1.307657 -0.603850 9 1 0 -1.843877 -2.502597 -0.107393 10 1 0 -3.866555 -1.241199 0.602527 11 1 0 -3.866657 1.240763 0.602881 12 1 0 -1.844063 2.502531 -0.106621 13 1 0 0.943398 1.510242 -1.656524 14 1 0 0.943471 -1.509556 -1.657094 15 8 0 3.008393 0.000158 -0.354704 16 8 0 1.430177 -0.000259 1.564657 17 16 0 1.652396 0.000022 0.136164 18 1 0 0.780672 2.285729 -0.100888 19 1 0 0.780821 -2.285651 -0.101753 --------------------------------------------------------------------- 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 2.788989 2.406063 1.404181 0.000000 5 C 2.406063 2.788988 2.432627 1.394779 0.000000 6 C 1.389397 2.442424 2.829088 2.432628 1.404181 7 C 1.495539 2.442771 3.738131 4.262371 3.810469 8 C 2.442771 1.495539 2.563969 3.810472 4.262378 9 H 3.434830 2.158575 1.088049 2.167269 3.417323 10 H 3.878120 3.391150 2.158430 1.089558 2.156137 11 H 3.391150 3.878120 3.417676 2.156136 1.089558 12 H 2.158575 3.434830 3.917116 3.417324 2.167269 13 H 2.178922 3.009117 4.321316 4.900277 4.449792 14 H 3.009092 2.178920 3.182828 4.449793 4.900254 15 O 3.764345 3.764342 5.053276 6.060824 6.060832 16 O 3.008099 3.008075 3.934237 4.643969 4.644002 17 S 2.514565 2.514555 3.772972 4.685281 4.685295 18 H 2.178898 3.356715 4.532408 4.814236 4.098889 19 H 3.356728 2.178901 2.758623 4.098902 4.814265 6 7 8 9 10 6 C 0.000000 7 C 2.563971 0.000000 8 C 3.738136 2.615577 0.000000 9 H 3.917116 4.595761 2.833679 0.000000 10 H 3.417676 5.347558 4.701561 2.487235 0.000000 11 H 2.158430 4.701559 5.347568 4.313801 2.481962 12 H 1.088049 2.833685 4.595768 5.005128 4.313801 13 H 3.182814 1.105004 3.019865 5.125582 5.984095 14 H 4.321282 3.019854 1.105004 3.340211 5.321114 15 O 5.053291 2.684644 2.684646 5.465297 7.051395 16 O 3.934300 2.641755 2.641745 4.447120 5.524581 17 S 3.772999 1.791321 1.791319 4.306548 5.675998 18 H 2.758627 1.104233 3.629892 5.460437 5.876286 19 H 4.532436 3.629896 1.104233 2.633655 4.815080 11 12 13 14 15 11 H 0.000000 12 H 2.487235 0.000000 13 H 5.321105 3.340176 0.000000 14 H 5.984068 5.125539 3.019798 0.000000 15 O 7.051410 5.465321 2.870417 2.870428 0.000000 16 O 5.524635 4.447220 3.590902 3.590897 2.484897 17 S 5.676021 4.306590 2.448913 2.448913 1.442109 18 H 4.815071 2.633679 1.745814 4.105176 3.201718 19 H 5.876322 5.460469 4.105186 1.745813 3.201716 16 17 18 19 16 O 0.000000 17 S 1.445674 0.000000 18 H 2.902006 2.457754 0.000000 19 H 2.902000 2.457753 4.571381 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334173 0.7379451 0.6608283 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4262570696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.885663587291E-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=1.41D-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 -0.000204159 0.000002204 0.001663781 2 6 -0.000204267 -0.000003047 0.001663680 3 6 -0.000692217 0.000051241 0.000003197 4 6 -0.001446329 -0.000007993 -0.002201689 5 6 -0.001445995 0.000008689 -0.002201076 6 6 -0.000691730 -0.000051365 0.000004053 7 6 -0.000273677 0.000248142 0.001960567 8 6 -0.000273694 -0.000249168 0.001960981 9 1 -0.000055393 0.000004431 0.000008266 10 1 -0.000156372 0.000006204 -0.000341620 11 1 -0.000156326 -0.000006080 -0.000341513 12 1 -0.000055317 -0.000004445 0.000008395 13 1 -0.000072726 0.000136013 0.000186155 14 1 -0.000072701 -0.000136159 0.000186170 15 8 -0.000303180 0.000000690 -0.003471355 16 8 0.004257326 0.000000557 0.000444790 17 16 0.001901757 0.000000175 -0.000048224 18 1 -0.000027490 -0.000034949 0.000257670 19 1 -0.000027511 0.000034860 0.000257772 ------------------------------------------------------------------- Cartesian Forces: Max 0.004257326 RMS 0.001051702 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 = 0.003528977 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.05737 # 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 -0.687515 0.713143 -0.442080 2 6 0 -0.687469 -0.713022 -0.442320 3 6 0 -1.839982 -1.414442 -0.110479 4 6 0 -2.985380 -0.697500 0.271454 5 6 0 -2.985433 0.697232 0.271662 6 6 0 -1.840084 1.414376 -0.110038 7 6 0 0.675639 1.309048 -0.593832 8 6 0 0.675718 -1.308789 -0.594317 9 1 0 -1.847088 -2.502474 -0.107062 10 1 0 -3.876566 -1.241242 0.583310 11 1 0 -3.876665 1.240813 0.583671 12 1 0 -1.847269 2.502406 -0.106283 13 1 0 0.939391 1.518087 -1.646449 14 1 0 0.939466 -1.517409 -1.647018 15 8 0 3.007295 0.000160 -0.367385 16 8 0 1.445892 -0.000257 1.566447 17 16 0 1.655786 0.000023 0.136135 18 1 0 0.779042 2.284196 -0.085838 19 1 0 0.779190 -2.284124 -0.086696 --------------------------------------------------------------------- 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 2.789127 2.406264 1.404214 0.000000 5 C 2.406265 2.789126 2.432541 1.394731 0.000000 6 C 1.389386 2.442285 2.828818 2.432541 1.404214 7 C 1.495433 2.443315 3.738900 4.263568 3.811410 8 C 2.443315 1.495433 2.563982 3.811413 4.263574 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 3.434681 3.916857 3.417218 2.167237 13 H 2.178362 3.012382 4.322481 4.898061 4.444907 14 H 3.012359 2.178360 3.177559 4.444907 4.898040 15 O 3.763714 3.763711 5.056005 6.066876 6.066883 16 O 3.015716 3.015693 3.950818 4.668974 4.669004 17 S 2.516730 2.516721 3.779143 4.695239 4.695251 18 H 2.178509 3.355749 4.532087 4.815500 4.100919 19 H 3.355761 2.178513 2.759886 4.100931 4.815526 6 7 8 9 10 6 C 0.000000 7 C 2.563984 0.000000 8 C 3.738905 2.617837 0.000000 9 H 3.916857 4.596607 2.833170 0.000000 10 H 3.417645 5.349039 4.702623 2.487188 0.000000 11 H 2.158476 4.702621 5.349048 4.313755 2.482054 12 H 1.088061 2.833174 4.596613 5.004880 4.313756 13 H 3.177545 1.105108 3.027826 5.128263 5.981569 14 H 4.322449 3.027815 1.105109 3.332671 5.314584 15 O 5.056017 2.683483 2.683486 5.467721 7.059210 16 O 3.950876 2.640904 2.640895 4.461551 5.552942 17 S 3.779167 1.790834 1.790832 4.311816 5.687497 18 H 2.759890 1.104384 3.630257 5.459782 5.878023 19 H 4.532112 3.630261 1.104384 2.635418 4.817944 11 12 13 14 15 11 H 0.000000 12 H 2.487187 0.000000 13 H 5.314575 3.332638 0.000000 14 H 5.981545 5.128223 3.035496 0.000000 15 O 7.059222 5.467742 2.866414 2.866425 0.000000 16 O 5.552991 4.461643 3.589514 3.589509 2.485495 17 S 5.687518 4.311854 2.448540 2.448540 1.442258 18 H 4.817935 2.635440 1.745893 4.112812 3.203310 19 H 5.878057 5.459812 4.112821 1.745893 3.203309 16 17 18 19 16 O 0.000000 17 S 1.445630 0.000000 18 H 2.897146 2.456705 0.000000 19 H 2.897141 2.456705 4.568320 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378677 0.7358499 0.6586635 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3161297773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.891008393293E-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 -0.000219106 0.000000140 0.001581096 2 6 -0.000219203 -0.000000910 0.001580998 3 6 -0.000682479 0.000050334 -0.000029825 4 6 -0.001376975 -0.000008767 -0.002124597 5 6 -0.001376683 0.000009424 -0.002124034 6 6 -0.000682059 -0.000050436 -0.000029036 7 6 -0.000276505 0.000221283 0.001905851 8 6 -0.000276524 -0.000222246 0.001906240 9 1 -0.000055178 0.000004320 0.000003498 10 1 -0.000147314 0.000005851 -0.000327430 11 1 -0.000147275 -0.000005736 -0.000327331 12 1 -0.000055113 -0.000004331 0.000003618 13 1 -0.000068407 0.000127374 0.000180998 14 1 -0.000068384 -0.000127512 0.000181012 15 8 -0.000360692 0.000000620 -0.003366587 16 8 0.004252815 0.000000522 0.000457095 17 16 0.001815169 0.000000151 0.000032971 18 1 -0.000028034 -0.000034497 0.000247685 19 1 -0.000028054 0.000034413 0.000247780 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252815 RMS 0.001025301 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 = 0.003483931 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.30167 # 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 -0.688540 0.713086 -0.434284 2 6 0 -0.688495 -0.712968 -0.434525 3 6 0 -1.843350 -1.414304 -0.110723 4 6 0 -2.992239 -0.697480 0.260896 5 6 0 -2.992291 0.697215 0.261106 6 6 0 -1.843450 1.414238 -0.110279 7 6 0 0.674200 1.310098 -0.584286 8 6 0 0.674279 -1.309844 -0.584769 9 1 0 -1.850364 -2.502347 -0.106983 10 1 0 -3.886280 -1.241286 0.564338 11 1 0 -3.886375 1.240863 0.564705 12 1 0 -1.850542 2.502279 -0.106197 13 1 0 0.935508 1.525716 -1.636306 14 1 0 0.935584 -1.525046 -1.636874 15 8 0 3.005958 0.000163 -0.380045 16 8 0 1.461970 -0.000255 1.568312 17 16 0 1.659108 0.000023 0.136233 18 1 0 0.777336 2.282606 -0.070894 19 1 0 0.777483 -2.282539 -0.071747 --------------------------------------------------------------------- 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 2.789265 2.406468 1.404238 0.000000 5 C 2.406468 2.789264 2.432455 1.394695 0.000000 6 C 1.389392 2.442143 2.828543 2.432456 1.404238 7 C 1.495321 2.443801 3.739610 4.264678 3.812279 8 C 2.443801 1.495321 2.563997 3.812281 4.264683 9 H 3.434526 2.158495 1.088072 2.167201 3.417116 10 H 3.878447 3.391560 2.158520 1.089546 2.156143 11 H 3.391560 3.878447 3.417612 2.156143 1.089546 12 H 2.158495 3.434526 3.916593 3.417117 2.167201 13 H 2.177787 3.015521 4.323560 4.895831 4.440066 14 H 3.015499 2.177785 3.172361 4.440067 4.895812 15 O 3.763046 3.763044 5.058560 6.072551 6.072557 16 O 3.023895 3.023874 3.967850 4.694191 4.694219 17 S 2.519008 2.519000 3.785303 4.705006 4.705017 18 H 2.178127 3.354750 4.531746 4.816709 4.102898 19 H 3.354761 2.178130 2.761180 4.102910 4.816733 6 7 8 9 10 6 C 0.000000 7 C 2.563998 0.000000 8 C 3.739615 2.619942 0.000000 9 H 3.916593 4.597389 2.832696 0.000000 10 H 3.417612 5.350409 4.703599 2.487147 0.000000 11 H 2.158520 4.703597 5.350416 4.313714 2.482149 12 H 1.088072 2.832699 4.597394 5.004626 4.313714 13 H 3.172348 1.105223 3.035518 5.130809 5.979027 14 H 4.323530 3.035508 1.105223 3.325236 5.308128 15 O 5.058570 2.682301 2.682304 5.470007 7.066540 16 O 3.967903 2.640319 2.640310 4.476453 5.581388 17 S 3.785325 1.790388 1.790386 4.317106 5.698724 18 H 2.761183 1.104527 3.630479 5.459110 5.879681 19 H 4.531769 3.630483 1.104527 2.637260 4.820736 11 12 13 14 15 11 H 0.000000 12 H 2.487147 0.000000 13 H 5.308121 3.325204 0.000000 14 H 5.979004 5.130772 3.050762 0.000000 15 O 7.066551 5.470024 2.862214 2.862225 0.000000 16 O 5.581433 4.476537 3.588220 3.588215 2.485959 17 S 5.698742 4.317141 2.448108 2.448108 1.442410 18 H 4.820728 2.637280 1.745971 4.120140 3.204977 19 H 5.879711 5.459138 4.120148 1.745971 3.204976 16 17 18 19 16 O 0.000000 17 S 1.445584 0.000000 18 H 2.892606 2.455730 0.000000 19 H 2.892600 2.455729 4.565144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420838 0.7337572 0.6565350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2049392701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.896205706451E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-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 -0.000227782 -0.000001339 0.001507772 2 6 -0.000227868 0.000000628 0.001507673 3 6 -0.000667729 0.000049420 -0.000056765 4 6 -0.001308869 -0.000009377 -0.002052538 5 6 -0.001308613 0.000010004 -0.002052020 6 6 -0.000667366 -0.000049503 -0.000056040 7 6 -0.000276179 0.000203084 0.001860187 8 6 -0.000276195 -0.000203994 0.001860544 9 1 -0.000054413 0.000004217 -0.000000430 10 1 -0.000138670 0.000005558 -0.000314402 11 1 -0.000138637 -0.000005449 -0.000314312 12 1 -0.000054356 -0.000004226 -0.000000320 13 1 -0.000064481 0.000121394 0.000177283 14 1 -0.000064459 -0.000121524 0.000177296 15 8 -0.000414710 0.000000562 -0.003268830 16 8 0.004215722 0.000000491 0.000453174 17 16 0.001731632 0.000000132 0.000091332 18 1 -0.000028504 -0.000034477 0.000240153 19 1 -0.000028523 0.000034397 0.000240241 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215722 RMS 0.000998802 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 = 0.003479615 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.54599 # 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 -0.689629 0.713021 -0.426629 2 6 0 -0.689584 -0.712907 -0.426870 3 6 0 -1.846731 -1.414165 -0.111099 4 6 0 -2.998942 -0.697464 0.250401 5 6 0 -2.998992 0.697203 0.250614 6 6 0 -1.846829 1.414099 -0.110650 7 6 0 0.672728 1.311100 -0.574693 8 6 0 0.672806 -1.310850 -0.575174 9 1 0 -1.853677 -2.502219 -0.107120 10 1 0 -3.895703 -1.241330 0.545578 11 1 0 -3.895796 1.240913 0.545950 12 1 0 -1.853851 2.502150 -0.106327 13 1 0 0.931740 1.533248 -1.626049 14 1 0 0.931818 -1.532586 -1.626618 15 8 0 3.004383 0.000165 -0.392695 16 8 0 1.478313 -0.000253 1.570200 17 16 0 1.662363 0.000023 0.136428 18 1 0 0.775558 2.280951 -0.055944 19 1 0 0.775704 -2.280890 -0.056792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425929 0.000000 3 C 2.442000 1.389411 0.000000 4 C 2.789402 2.406672 1.404255 0.000000 5 C 2.406672 2.789402 2.432369 1.394667 0.000000 6 C 1.389411 2.442000 2.828264 2.432369 1.404255 7 C 1.495205 2.444249 3.740276 4.265709 3.813074 8 C 2.444249 1.495205 2.564002 3.813076 4.265714 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 3.878607 3.417576 2.156155 1.089541 12 H 2.158469 3.434365 3.916325 3.417019 2.167162 13 H 2.177204 3.018598 4.324606 4.893608 4.435256 14 H 3.018578 2.177202 3.167199 4.435256 4.893590 15 O 3.762319 3.762317 5.060922 6.077842 6.077847 16 O 3.032499 3.032481 3.985201 4.719510 4.719535 17 S 2.521362 2.521354 3.791429 4.714577 4.714587 18 H 2.177747 3.353717 4.531371 4.817847 4.104810 19 H 3.353727 2.177750 2.762485 4.104821 4.817870 6 7 8 9 10 6 C 0.000000 7 C 2.564003 0.000000 8 C 3.740280 2.621951 0.000000 9 H 3.916325 4.598124 2.832234 0.000000 10 H 3.417576 5.351679 4.704487 2.487112 0.000000 11 H 2.158561 4.704485 5.351686 4.313674 2.482243 12 H 1.088083 2.832237 4.598129 5.004369 4.313674 13 H 3.167187 1.105345 3.043071 5.133292 5.976492 14 H 4.324579 3.043062 1.105345 3.317837 5.301719 15 O 5.060930 2.681099 2.681102 5.472132 7.073391 16 O 3.985249 2.639920 2.639912 4.491702 5.609827 17 S 3.791449 1.789971 1.789969 4.322391 5.709681 18 H 2.762487 1.104665 3.630592 5.458407 5.881239 19 H 4.531393 3.630595 1.104665 2.639159 4.823440 11 12 13 14 15 11 H 0.000000 12 H 2.487111 0.000000 13 H 5.301711 3.317807 0.000000 14 H 5.976471 5.133257 3.065834 0.000000 15 O 7.073400 5.472145 2.857859 2.857870 0.000000 16 O 5.609868 4.491779 3.586973 3.586969 2.486332 17 S 5.709697 4.322422 2.447635 2.447635 1.442564 18 H 4.823433 2.639177 1.746048 4.127287 3.206720 19 H 5.881267 5.458432 4.127295 1.746048 3.206720 16 17 18 19 16 O 0.000000 17 S 1.445536 0.000000 18 H 2.888269 2.454804 0.000000 19 H 2.888264 2.454804 4.561841 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460953 0.7316807 0.6544463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0936598808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.chk" B after Tr= -0.000394 0.000000 0.000156 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) = -0.901259650723E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-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 -0.000232072 -0.000002383 0.001441720 2 6 -0.000232149 0.000001723 0.001441630 3 6 -0.000649561 0.000048511 -0.000078462 4 6 -0.001242644 -0.000009879 -0.001984723 5 6 -0.001242420 0.000010480 -0.001984249 6 6 -0.000649246 -0.000048579 -0.000077793 7 6 -0.000273658 0.000190515 0.001820031 8 6 -0.000273674 -0.000191380 0.001820355 9 1 -0.000053245 0.000004121 -0.000003606 10 1 -0.000130436 0.000005315 -0.000302362 11 1 -0.000130407 -0.000005211 -0.000302279 12 1 -0.000053196 -0.000004128 -0.000003505 13 1 -0.000060901 0.000117117 0.000174467 14 1 -0.000060880 -0.000117239 0.000174477 15 8 -0.000465025 0.000000516 -0.003175360 16 8 0.004156066 0.000000463 0.000438162 17 16 0.001651199 0.000000115 0.000133113 18 1 -0.000028866 -0.000034743 0.000234152 19 1 -0.000028884 0.000034667 0.000234234 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156066 RMS 0.000972234 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 = 0.003506546 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.79030 # 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 -0.690764 0.712952 -0.419091 2 6 0 -0.690719 -0.712841 -0.419333 3 6 0 -1.850107 -1.414025 -0.111587 4 6 0 -3.005486 -0.697453 0.239960 5 6 0 -3.005536 0.697194 0.240175 6 6 0 -1.850204 1.413958 -0.111135 7 6 0 0.671232 1.312075 -0.565034 8 6 0 0.671310 -1.311830 -0.565513 9 1 0 -1.857003 -2.502088 -0.107441 10 1 0 -3.904845 -1.241375 0.527000 11 1 0 -3.904936 1.240964 0.527377 12 1 0 -1.857174 2.502020 -0.106642 13 1 0 0.928080 1.540761 -1.615651 14 1 0 0.928159 -1.540107 -1.616220 15 8 0 3.002573 0.000167 -0.405339 16 8 0 1.494850 -0.000251 1.572073 17 16 0 1.665550 0.000023 0.136698 18 1 0 0.773712 2.279227 -0.040916 19 1 0 0.773857 -2.279171 -0.041759 --------------------------------------------------------------------- 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 2.406876 1.404265 0.000000 5 C 2.406875 2.789539 2.432282 1.394647 0.000000 6 C 1.389442 2.441857 2.827983 2.432283 1.404265 7 C 1.495085 2.444673 3.740907 4.266669 3.813798 8 C 2.444673 1.495085 2.563989 3.813801 4.266674 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 3.021657 4.325655 4.891404 4.430466 14 H 3.021638 2.176620 3.162053 4.430466 4.891387 15 O 3.761514 3.761513 5.063076 6.082751 6.082755 16 O 3.041430 3.041413 4.002775 4.744854 4.744876 17 S 2.523764 2.523757 3.797503 4.723951 4.723960 18 H 2.177366 3.352645 4.530953 4.818905 4.106647 19 H 3.352654 2.177369 2.763792 4.106657 4.818926 6 7 8 9 10 6 C 0.000000 7 C 2.563989 0.000000 8 C 3.740911 2.623905 0.000000 9 H 3.916054 4.598827 2.831769 0.000000 10 H 3.417537 5.352861 4.705289 2.487080 0.000000 11 H 2.158599 4.705287 5.352867 4.313636 2.482338 12 H 1.088093 2.831771 4.598831 5.004108 4.313636 13 H 3.162042 1.105471 3.050573 5.135759 5.973977 14 H 4.325630 3.050565 1.105471 3.310431 5.295334 15 O 5.063083 2.679881 2.679884 5.474076 7.079767 16 O 4.002819 2.639654 2.639646 4.507202 5.638197 17 S 3.797520 1.789575 1.789573 4.327649 5.720376 18 H 2.763794 1.104800 3.630617 5.457661 5.882692 19 H 4.530973 3.630620 1.104800 2.641104 4.826050 11 12 13 14 15 11 H 0.000000 12 H 2.487080 0.000000 13 H 5.295327 3.310403 0.000000 14 H 5.973957 5.135727 3.080868 0.000000 15 O 7.079775 5.474087 2.853385 2.853396 0.000000 16 O 5.638234 4.507273 3.585740 3.585736 2.486642 17 S 5.720391 4.327677 2.447134 2.447134 1.442718 18 H 4.826043 2.641121 1.746125 4.134337 3.208542 19 H 5.882718 5.457685 4.134344 1.746125 3.208543 16 17 18 19 16 O 0.000000 17 S 1.445489 0.000000 18 H 2.884059 2.453914 0.000000 19 H 2.884053 2.453913 4.558398 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499253 0.7296294 0.6523995 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9829671645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.906173301843E-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=1.41D-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=1.47D-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 -0.000233309 -0.000003076 0.001381432 2 6 -0.000233378 0.000002457 0.001381347 3 6 -0.000629102 0.000047610 -0.000095745 4 6 -0.001178658 -0.000010272 -0.001920470 5 6 -0.001178460 0.000010851 -0.001920035 6 6 -0.000628826 -0.000047665 -0.000095131 7 6 -0.000269621 0.000181540 0.001783059 8 6 -0.000269635 -0.000182363 0.001783351 9 1 -0.000051794 0.000004033 -0.000006138 10 1 -0.000122599 0.000005114 -0.000291158 11 1 -0.000122574 -0.000005015 -0.000291083 12 1 -0.000051752 -0.000004038 -0.000006045 13 1 -0.000057627 0.000113895 0.000172184 14 1 -0.000057608 -0.000114010 0.000172191 15 8 -0.000511571 0.000000476 -0.003084466 16 8 0.004080895 0.000000439 0.000415682 17 16 0.001573846 0.000000099 0.000162820 18 1 -0.000029106 -0.000035196 0.000229064 19 1 -0.000029123 0.000035121 0.000229139 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080895 RMS 0.000945676 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 = 0.003556154 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.03461 # 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 -0.691933 0.712878 -0.411654 2 6 0 -0.691888 -0.712770 -0.411896 3 6 0 -1.853468 -1.413884 -0.112173 4 6 0 -3.011872 -0.697444 0.229561 5 6 0 -3.011921 0.697189 0.229779 6 6 0 -1.853563 1.413816 -0.111718 7 6 0 0.669717 1.313036 -0.555295 8 6 0 0.669796 -1.312795 -0.555773 9 1 0 -1.860327 -2.501957 -0.107918 10 1 0 -3.913716 -1.241419 0.508576 11 1 0 -3.913805 1.241014 0.508957 12 1 0 -1.860495 2.501888 -0.107113 13 1 0 0.924520 1.548308 -1.605092 14 1 0 0.924600 -1.547660 -1.605661 15 8 0 3.000530 0.000169 -0.417979 16 8 0 1.511530 -0.000249 1.573903 17 16 0 1.668671 0.000023 0.137026 18 1 0 0.771804 2.277428 -0.025763 19 1 0 0.771948 -2.277378 -0.026601 --------------------------------------------------------------------- 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 2.441713 2.827700 2.432195 1.404268 7 C 1.494963 2.445082 3.741512 4.267568 3.814456 8 C 2.445082 1.494963 2.563954 3.814458 4.267572 9 H 3.434030 2.158435 1.088104 2.167076 3.416833 10 H 3.878916 3.392185 2.158634 1.089532 2.156192 11 H 3.392185 3.878916 3.417495 2.156192 1.089532 12 H 2.158435 3.434030 3.915781 3.416833 2.167076 13 H 2.176042 3.024726 4.326731 4.889227 4.425689 14 H 3.024708 2.176040 3.156907 4.425689 4.889211 15 O 3.760621 3.760621 5.065013 6.087278 6.087282 16 O 3.050612 3.050596 4.020501 4.770168 4.770189 17 S 2.526195 2.526189 3.803511 4.733129 4.733137 18 H 2.176983 3.351534 4.530486 4.819882 4.108410 19 H 3.351543 2.176985 2.765095 4.108419 4.819901 6 7 8 9 10 6 C 0.000000 7 C 2.563954 0.000000 8 C 3.741515 2.625831 0.000000 9 H 3.915781 4.599505 2.831289 0.000000 10 H 3.417495 5.353964 4.706009 2.487053 0.000000 11 H 2.158634 4.706007 5.353969 4.313600 2.482433 12 H 1.088104 2.831291 4.599508 5.003845 4.313600 13 H 3.156897 1.105600 3.058082 5.138243 5.971491 14 H 4.326707 3.058074 1.105600 3.302989 5.288959 15 O 5.065018 2.678649 2.678653 5.475828 7.085679 16 O 4.020541 2.639479 2.639472 4.522884 5.666456 17 S 3.803526 1.789195 1.789194 4.332866 5.730818 18 H 2.765097 1.104934 3.630568 5.456866 5.884038 19 H 4.530504 3.630570 1.104934 2.643088 4.828568 11 12 13 14 15 11 H 0.000000 12 H 2.487053 0.000000 13 H 5.288953 3.302963 0.000000 14 H 5.971472 5.138214 3.095968 0.000000 15 O 7.085685 5.475838 2.848822 2.848832 0.000000 16 O 5.666490 4.522948 3.584497 3.584493 2.486909 17 S 5.730831 4.332891 2.446614 2.446615 1.442872 18 H 4.828562 2.643103 1.746202 4.141344 3.210446 19 H 5.884062 5.456887 4.141350 1.746202 3.210448 16 17 18 19 16 O 0.000000 17 S 1.445444 0.000000 18 H 2.879920 2.453048 0.000000 19 H 2.879915 2.453048 4.554806 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535919 0.7276093 0.6503954 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8733278809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.910949198906E-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 -0.000232410 -0.000003503 0.001325775 2 6 -0.000232470 0.000002921 0.001325693 3 6 -0.000607201 0.000046717 -0.000109351 4 6 -0.001117059 -0.000010590 -0.001859212 5 6 -0.001116886 0.000011148 -0.001858815 6 6 -0.000606959 -0.000046761 -0.000108791 7 6 -0.000264531 0.000174799 0.001747783 8 6 -0.000264543 -0.000175587 0.001748043 9 1 -0.000050148 0.000003949 -0.000008131 10 1 -0.000115139 0.000004948 -0.000280656 11 1 -0.000115118 -0.000004853 -0.000280588 12 1 -0.000050112 -0.000003953 -0.000008045 13 1 -0.000054624 0.000111301 0.000170197 14 1 -0.000054606 -0.000111409 0.000170201 15 8 -0.000554388 0.000000443 -0.002995122 16 8 0.003995147 0.000000415 0.000388271 17 16 0.001499511 0.000000086 0.000183704 18 1 -0.000029224 -0.000035764 0.000224488 19 1 -0.000029239 0.000035691 0.000224557 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995147 RMS 0.000919219 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 = 0.003628129 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.27893 # 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 -0.693128 0.712800 -0.404304 2 6 0 -0.693083 -0.712696 -0.404546 3 6 0 -1.856802 -1.413741 -0.112843 4 6 0 -3.018103 -0.697439 0.219199 5 6 0 -3.018150 0.697187 0.219419 6 6 0 -1.856895 1.413674 -0.112385 7 6 0 0.668190 1.313991 -0.545470 8 6 0 0.668268 -1.313754 -0.545947 9 1 0 -1.863634 -2.501825 -0.108528 10 1 0 -3.922327 -1.241463 0.490284 11 1 0 -3.922414 1.241063 0.490670 12 1 0 -1.863800 2.501756 -0.107718 13 1 0 0.921051 1.555919 -1.594362 14 1 0 0.921133 -1.555279 -1.594931 15 8 0 2.998256 0.000171 -0.430614 16 8 0 1.528318 -0.000248 1.575669 17 16 0 1.671726 0.000024 0.137399 18 1 0 0.769838 2.275551 -0.010455 19 1 0 0.769981 -2.275506 -0.011289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425496 0.000000 3 C 2.441570 1.389531 0.000000 4 C 2.789810 2.407282 1.404265 0.000000 5 C 2.407282 2.789810 2.432107 1.394625 0.000000 6 C 1.389531 2.441570 2.827415 2.432108 1.404265 7 C 1.494839 2.445482 3.742094 4.268409 3.815050 8 C 2.445482 1.494839 2.563894 3.815052 4.268413 9 H 3.433859 2.158425 1.088114 2.167029 3.416743 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 3.027822 4.327846 4.887080 4.420920 14 H 3.027806 2.175466 3.151751 4.420920 4.887066 15 O 3.759634 3.759634 5.066726 6.091427 6.091430 16 O 3.059991 3.059977 4.038325 4.795417 4.795435 17 S 2.528641 2.528635 3.809443 4.742113 4.742120 18 H 2.176597 3.350383 4.529967 4.820778 4.110101 19 H 3.350391 2.176599 2.766395 4.110109 4.820796 6 7 8 9 10 6 C 0.000000 7 C 2.563894 0.000000 8 C 3.742097 2.627745 0.000000 9 H 3.915507 4.600163 2.830790 0.000000 10 H 3.417451 5.354995 4.706651 2.487028 0.000000 11 H 2.158666 4.706649 5.355000 4.313563 2.482526 12 H 1.088114 2.830792 4.600166 5.003581 4.313564 13 H 3.151742 1.105732 3.065632 5.140765 5.969037 14 H 4.327824 3.065625 1.105732 3.295492 5.282585 15 O 5.066730 2.677410 2.677414 5.477380 7.091134 16 O 4.038362 2.639370 2.639363 4.538694 5.694577 17 S 3.809457 1.788828 1.788827 4.338029 5.741014 18 H 2.766397 1.105066 3.630452 5.456017 5.885282 19 H 4.529983 3.630454 1.105066 2.645109 4.831002 11 12 13 14 15 11 H 0.000000 12 H 2.487028 0.000000 13 H 5.282580 3.295468 0.000000 14 H 5.969020 5.140737 3.111198 0.000000 15 O 7.091139 5.477388 2.844194 2.844204 0.000000 16 O 5.694607 4.538752 3.583228 3.583224 2.487145 17 S 5.741026 4.338051 2.446082 2.446083 1.443025 18 H 4.830996 2.645123 1.746280 4.148338 3.212435 19 H 5.885303 5.456036 4.148344 1.746281 3.212436 16 17 18 19 16 O 0.000000 17 S 1.445401 0.000000 18 H 2.875820 2.452201 0.000000 19 H 2.875814 2.452200 4.551057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571096 0.7256241 0.6484346 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7650638478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.915589599361E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-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 -0.000230011 -0.000003729 0.001273887 2 6 -0.000230064 0.000003180 0.001273811 3 6 -0.000584461 0.000045829 -0.000119933 4 6 -0.001057887 -0.000010845 -0.001800481 5 6 -0.001057736 0.000011386 -0.001800116 6 6 -0.000584250 -0.000045863 -0.000119422 7 6 -0.000258719 0.000169407 0.001713281 8 6 -0.000258729 -0.000170162 0.001713510 9 1 -0.000048375 0.000003870 -0.000009679 10 1 -0.000108037 0.000004809 -0.000270746 11 1 -0.000108019 -0.000004718 -0.000270683 12 1 -0.000048344 -0.000003873 -0.000009601 13 1 -0.000051857 0.000109055 0.000168355 14 1 -0.000051840 -0.000109158 0.000168356 15 8 -0.000593570 0.000000416 -0.002906754 16 8 0.003902271 0.000000392 0.000357726 17 16 0.001428095 0.000000074 0.000198096 18 1 -0.000029226 -0.000036400 0.000220165 19 1 -0.000029240 0.000036329 0.000220229 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902271 RMS 0.000892938 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 = 0.003717359 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.52324 # 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 -0.694341 0.712720 -0.397028 2 6 0 -0.694298 -0.712619 -0.397271 3 6 0 -1.860102 -1.413599 -0.113586 4 6 0 -3.024178 -0.697436 0.208866 5 6 0 -3.024225 0.697187 0.209088 6 6 0 -1.860195 1.413531 -0.113125 7 6 0 0.666652 1.314944 -0.535555 8 6 0 0.666730 -1.314712 -0.536031 9 1 0 -1.866914 -2.501693 -0.109250 10 1 0 -3.930686 -1.241506 0.472104 11 1 0 -3.930771 1.241112 0.472494 12 1 0 -1.867078 2.501623 -0.108434 13 1 0 0.917667 1.563615 -1.583453 14 1 0 0.917750 -1.562981 -1.584023 15 8 0 2.995754 0.000172 -0.443241 16 8 0 1.545185 -0.000246 1.577354 17 16 0 1.674716 0.000024 0.137809 18 1 0 0.767821 2.273592 0.005022 19 1 0 0.767963 -2.273552 0.004192 --------------------------------------------------------------------- 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 2.789944 2.407483 1.404257 0.000000 5 C 2.407483 2.789944 2.432019 1.394622 0.000000 6 C 1.389587 2.441428 2.827130 2.432019 1.404257 7 C 1.494713 2.445878 3.742659 4.269199 3.815586 8 C 2.445878 1.494713 2.563810 3.815587 4.269203 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 3.030957 4.329009 4.884967 4.416154 14 H 3.030942 2.174901 3.146580 4.416154 4.884954 15 O 3.758546 3.758546 5.068211 6.095202 6.095204 16 O 3.069525 3.069512 4.056208 4.820572 4.820589 17 S 2.531091 2.531086 3.815294 4.750906 4.750912 18 H 2.176208 3.349191 4.529395 4.821598 4.111728 19 H 3.349199 2.176210 2.767692 4.111735 4.821614 6 7 8 9 10 6 C 0.000000 7 C 2.563810 0.000000 8 C 3.742661 2.629656 0.000000 9 H 3.915232 4.600806 2.830269 0.000000 10 H 3.417404 5.355962 4.707221 2.487005 0.000000 11 H 2.158695 4.707219 5.355967 4.313528 2.482619 12 H 1.088124 2.830270 4.600808 5.003316 4.313528 13 H 3.146571 1.105864 3.073244 5.143335 5.966619 14 H 4.328989 3.073238 1.105864 3.287931 5.276204 15 O 5.068215 2.676166 2.676169 5.478725 7.096139 16 O 4.056242 2.639305 2.639299 4.554590 5.722540 17 S 3.815307 1.788471 1.788470 4.343129 5.750972 18 H 2.767694 1.105198 3.630273 5.455110 5.886429 19 H 4.529410 3.630275 1.105198 2.647167 4.833359 11 12 13 14 15 11 H 0.000000 12 H 2.487005 0.000000 13 H 5.276199 3.287909 0.000000 14 H 5.966604 5.143310 3.126597 0.000000 15 O 7.096144 5.478731 2.839521 2.839531 0.000000 16 O 5.722568 4.554643 3.581919 3.581916 2.487359 17 S 5.750983 4.343149 2.445544 2.445544 1.443177 18 H 4.833354 2.647180 1.746360 4.155338 3.214508 19 H 5.886448 5.455128 4.155343 1.746360 3.214510 16 17 18 19 16 O 0.000000 17 S 1.445361 0.000000 18 H 2.871735 2.451367 0.000000 19 H 2.871730 2.451367 4.547143 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604899 0.7236763 0.6465170 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6583960777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.920096608314E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-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 -0.000226549 -0.000003812 0.001225108 2 6 -0.000226597 0.000003292 0.001225039 3 6 -0.000561329 0.000044949 -0.000128038 4 6 -0.001001102 -0.000011065 -0.001743892 5 6 -0.001000967 0.000011589 -0.001743561 6 6 -0.000561147 -0.000044974 -0.000127570 7 6 -0.000252417 0.000164789 0.001679000 8 6 -0.000252425 -0.000165514 0.001679203 9 1 -0.000046525 0.000003793 -0.000010865 10 1 -0.000101271 0.000004693 -0.000261334 11 1 -0.000101255 -0.000004604 -0.000261277 12 1 -0.000046497 -0.000003795 -0.000010793 13 1 -0.000049296 0.000106983 0.000166561 14 1 -0.000049281 -0.000107080 0.000166559 15 8 -0.000629257 0.000000393 -0.002819069 16 8 0.003804682 0.000000370 0.000325317 17 16 0.001359492 0.000000063 0.000207677 18 1 -0.000029124 -0.000037070 0.000215938 19 1 -0.000029137 0.000037000 0.000215996 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804682 RMS 0.000866895 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 = 0.003822046 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.76756 # 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 -0.695570 0.712638 -0.389819 2 6 0 -0.695526 -0.712539 -0.390062 3 6 0 -1.863364 -1.413456 -0.114392 4 6 0 -3.030101 -0.697435 0.198557 5 6 0 -3.030148 0.697189 0.198780 6 6 0 -1.863456 1.413388 -0.113928 7 6 0 0.665107 1.315900 -0.525550 8 6 0 0.665185 -1.315671 -0.526024 9 1 0 -1.870161 -2.501560 -0.110067 10 1 0 -3.938800 -1.241549 0.454020 11 1 0 -3.938884 1.241161 0.454414 12 1 0 -1.870323 2.501491 -0.109247 13 1 0 0.914362 1.571407 -1.572363 14 1 0 0.914446 -1.570780 -1.572933 15 8 0 2.993027 0.000174 -0.455856 16 8 0 1.562113 -0.000244 1.578947 17 16 0 1.677643 0.000024 0.138248 18 1 0 0.765756 2.271547 0.020677 19 1 0 0.765898 -2.271512 0.019851 --------------------------------------------------------------------- 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 3.816068 4.269946 9 H 3.433510 2.158416 1.088134 2.166929 3.416570 10 H 3.879362 3.392809 2.158721 1.089521 2.156270 11 H 3.392809 3.879363 3.417355 2.156270 1.089521 12 H 2.158416 3.433510 3.914956 3.416570 2.166929 13 H 2.174345 3.034136 4.330225 4.882887 4.411390 14 H 3.034123 2.174343 3.141388 4.411390 4.882875 15 O 3.757354 3.757355 5.069466 6.098606 6.098608 16 O 3.079183 3.079171 4.074121 4.845615 4.845630 17 S 2.533537 2.533533 3.821058 4.759511 4.759517 18 H 2.175817 3.347958 4.528771 4.822347 4.113297 19 H 3.347965 2.175818 2.768989 4.113304 4.822361 6 7 8 9 10 6 C 0.000000 7 C 2.563701 0.000000 8 C 3.743209 2.631571 0.000000 9 H 3.914956 4.601435 2.829723 0.000000 10 H 3.417355 5.356870 4.707724 2.486984 0.000000 11 H 2.158721 4.707722 5.356874 4.313492 2.482710 12 H 1.088134 2.829724 4.601438 5.003051 4.313492 13 H 3.141380 1.105997 3.080931 5.145963 5.964237 14 H 4.330207 3.080925 1.105997 3.280299 5.269813 15 O 5.069469 2.674921 2.674924 5.479858 7.100703 16 O 4.074151 2.639273 2.639267 4.570542 5.750334 17 S 3.821069 1.788123 1.788123 4.348160 5.760698 18 H 2.768991 1.105330 3.630032 5.454145 5.887485 19 H 4.528785 3.630034 1.105330 2.649265 4.835650 11 12 13 14 15 11 H 0.000000 12 H 2.486984 0.000000 13 H 5.269808 3.280279 0.000000 14 H 5.964223 5.145940 3.142186 0.000000 15 O 7.100706 5.479862 2.834821 2.834829 0.000000 16 O 5.750359 4.570590 3.580562 3.580559 2.487557 17 S 5.760708 4.348178 2.445001 2.445002 1.443328 18 H 4.835645 2.649277 1.746441 4.162352 3.216668 19 H 5.887503 5.454162 4.162357 1.746441 3.216669 16 17 18 19 16 O 0.000000 17 S 1.445324 0.000000 18 H 2.867651 2.450546 0.000000 19 H 2.867646 2.450546 4.543059 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637423 0.7217673 0.6446426 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5534761443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.chk" B after Tr= -0.000361 0.000000 0.000188 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) = -0.924472247414E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-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 -0.000222380 -0.000003707 0.001178933 2 6 -0.000222422 0.000003214 0.001178866 3 6 -0.000538021 0.000044074 -0.000134138 4 6 -0.000946678 -0.000011175 -0.001689136 5 6 -0.000946561 0.000011684 -0.001688833 6 6 -0.000537861 -0.000044091 -0.000133711 7 6 -0.000245777 0.000160586 0.001644634 8 6 -0.000245784 -0.000161284 0.001644811 9 1 -0.000044633 0.000003718 -0.000011756 10 1 -0.000094819 0.000004594 -0.000252340 11 1 -0.000094805 -0.000004509 -0.000252289 12 1 -0.000044609 -0.000003720 -0.000011691 13 1 -0.000046917 0.000104974 0.000164759 14 1 -0.000046902 -0.000105067 0.000164755 15 8 -0.000661606 0.000000373 -0.002731961 16 8 0.003704074 0.000000349 0.000291936 17 16 0.001293574 0.000000055 0.000213686 18 1 -0.000028930 -0.000037751 0.000211711 19 1 -0.000028943 0.000037683 0.000211765 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704074 RMS 0.000841135 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 = 0.003940473 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.01187 # 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 -0.696809 0.712554 -0.382668 2 6 0 -0.696766 -0.712458 -0.382912 3 6 0 -1.866583 -1.413314 -0.115255 4 6 0 -3.035875 -0.697436 0.188267 5 6 0 -3.035921 0.697193 0.188492 6 6 0 -1.866674 1.413246 -0.114788 7 6 0 0.663556 1.316858 -0.515454 8 6 0 0.663635 -1.316634 -0.515927 9 1 0 -1.873367 -2.501428 -0.110966 10 1 0 -3.946677 -1.241591 0.436020 11 1 0 -3.946760 1.241208 0.436417 12 1 0 -1.873527 2.501358 -0.110141 13 1 0 0.911129 1.579299 -1.561091 14 1 0 0.911214 -1.578679 -1.561662 15 8 0 2.990077 0.000176 -0.468455 16 8 0 1.579085 -0.000243 1.580438 17 16 0 1.680507 0.000024 0.138710 18 1 0 0.763649 2.269413 0.036512 19 1 0 0.763790 -2.269384 0.035691 --------------------------------------------------------------------- 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 2.407884 1.404225 0.000000 5 C 2.407884 2.790209 2.431841 1.394628 0.000000 6 C 1.389717 2.441146 2.826559 2.431841 1.404225 7 C 1.494460 2.446664 3.743742 4.270643 3.816498 8 C 2.446664 1.494460 2.563569 3.816499 4.270645 9 H 3.433335 2.158416 1.088144 2.166876 3.416486 10 H 3.879507 3.393016 2.158745 1.089517 2.156300 11 H 3.393016 3.879507 3.417303 2.156300 1.089517 12 H 2.158416 3.433335 3.914681 3.416486 2.166876 13 H 2.173797 3.037364 4.331496 4.880841 4.406626 14 H 3.037352 2.173796 3.136176 4.406626 4.880830 15 O 3.756058 3.756058 5.070489 6.101643 6.101644 16 O 3.088941 3.088930 4.092038 4.870531 4.870545 17 S 2.535974 2.535970 3.826731 4.767931 4.767936 18 H 2.175422 3.346683 4.528094 4.823029 4.114815 19 H 3.346689 2.175424 2.770290 4.114821 4.823041 6 7 8 9 10 6 C 0.000000 7 C 2.563569 0.000000 8 C 3.743743 2.633492 0.000000 9 H 3.914681 4.602054 2.829153 0.000000 10 H 3.417303 5.357725 4.708164 2.486965 0.000000 11 H 2.158745 4.708163 5.357728 4.313457 2.482799 12 H 1.088144 2.829154 4.602056 5.002786 4.313457 13 H 3.136168 1.106130 3.088697 5.148651 5.961892 14 H 4.331480 3.088692 1.106130 3.272595 5.263408 15 O 5.070491 2.673679 2.673682 5.480776 7.104831 16 O 4.092065 2.639263 2.639257 4.586524 5.777948 17 S 3.826741 1.787784 1.787783 4.353116 5.770199 18 H 2.770291 1.105462 3.629728 5.453121 5.888457 19 H 4.528106 3.629730 1.105462 2.651405 4.837884 11 12 13 14 15 11 H 0.000000 12 H 2.486965 0.000000 13 H 5.263404 3.272577 0.000000 14 H 5.961878 5.148630 3.157978 0.000000 15 O 7.104834 5.480780 2.830107 2.830115 0.000000 16 O 5.777971 4.586567 3.579150 3.579148 2.487742 17 S 5.770208 4.353132 2.444458 2.444459 1.443476 18 H 4.837880 2.651416 1.746523 4.169382 3.218915 19 H 5.888473 5.453136 4.169387 1.746523 3.218916 16 17 18 19 16 O 0.000000 17 S 1.445290 0.000000 18 H 2.863561 2.449735 0.000000 19 H 2.863556 2.449734 4.538798 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668743 0.7198981 0.6428108 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4504077540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.928718491729E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-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 -0.000217650 -0.000003564 0.001134946 2 6 -0.000217688 0.000003095 0.001134883 3 6 -0.000514883 0.000043206 -0.000138581 4 6 -0.000894458 -0.000011305 -0.001635972 5 6 -0.000894355 0.000011801 -0.001635698 6 6 -0.000514744 -0.000043217 -0.000138194 7 6 -0.000238919 0.000156576 0.001610022 8 6 -0.000238924 -0.000157247 0.001610177 9 1 -0.000042727 0.000003646 -0.000012412 10 1 -0.000088664 0.000004509 -0.000243707 11 1 -0.000088652 -0.000004427 -0.000243661 12 1 -0.000042707 -0.000003647 -0.000012353 13 1 -0.000044693 0.000102965 0.000162915 14 1 -0.000044679 -0.000103053 0.000162909 15 8 -0.000690785 0.000000356 -0.002645426 16 8 0.003601637 0.000000327 0.000258230 17 16 0.001230219 0.000000047 0.000217007 18 1 -0.000028658 -0.000038428 0.000207432 19 1 -0.000028669 0.000038361 0.000207482 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601637 RMS 0.000815693 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 = 0.004072332 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 10.25619 # 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 -0.698056 0.712468 -0.375570 2 6 0 -0.698013 -0.712376 -0.375814 3 6 0 -1.869757 -1.413171 -0.116167 4 6 0 -3.041500 -0.697438 0.177994 5 6 0 -3.041545 0.697199 0.178221 6 6 0 -1.869846 1.413103 -0.115698 7 6 0 0.662002 1.317820 -0.505268 8 6 0 0.662080 -1.317600 -0.505740 9 1 0 -1.876529 -2.501295 -0.111935 10 1 0 -3.954323 -1.241632 0.418093 11 1 0 -3.954404 1.241255 0.418494 12 1 0 -1.876688 2.501226 -0.111106 13 1 0 0.907964 1.587294 -1.549635 14 1 0 0.908051 -1.586680 -1.550207 15 8 0 2.986906 0.000178 -0.481035 16 8 0 1.596091 -0.000241 1.581818 17 16 0 1.683309 0.000024 0.139192 18 1 0 0.761503 2.267189 0.052528 19 1 0 0.761643 -2.267166 0.051710 --------------------------------------------------------------------- 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 2.408082 1.404203 0.000000 5 C 2.408082 2.790340 2.431751 1.394637 0.000000 6 C 1.389789 2.441007 2.826274 2.431751 1.404203 7 C 1.494332 2.447058 3.744264 4.271304 3.816882 8 C 2.447058 1.494332 2.563415 3.816883 4.271306 9 H 3.433159 2.158418 1.088154 2.166822 3.416404 10 H 3.879649 3.393222 2.158767 1.089514 2.156331 11 H 3.393222 3.879650 3.417250 2.156331 1.089514 12 H 2.158418 3.433159 3.914406 3.416404 2.166822 13 H 2.173259 3.040642 4.332823 4.878829 4.401861 14 H 3.040631 2.173257 3.130941 4.401861 4.878819 15 O 3.754654 3.754655 5.071278 6.104316 6.104317 16 O 3.098779 3.098769 4.109942 4.895309 4.895322 17 S 2.538397 2.538393 3.832311 4.776168 4.776173 18 H 2.175026 3.345365 4.527365 4.823649 4.116290 19 H 3.345371 2.175027 2.771598 4.116296 4.823661 6 7 8 9 10 6 C 0.000000 7 C 2.563415 0.000000 8 C 3.744265 2.635420 0.000000 9 H 3.914406 4.602661 2.828560 0.000000 10 H 3.417250 5.358529 4.708546 2.486947 0.000000 11 H 2.158767 4.708545 5.358532 4.313421 2.482887 12 H 1.088154 2.828561 4.602663 5.002521 4.313421 13 H 3.130934 1.106263 3.096545 5.151403 5.959582 14 H 4.332808 3.096540 1.106263 3.264818 5.256990 15 O 5.071279 2.672443 2.672446 5.481479 7.108529 16 O 4.109966 2.639268 2.639263 4.602517 5.805376 17 S 3.832320 1.787451 1.787451 4.357994 5.779480 18 H 2.771599 1.105594 3.629361 5.452037 5.889353 19 H 4.527377 3.629363 1.105594 2.653592 4.840071 11 12 13 14 15 11 H 0.000000 12 H 2.486947 0.000000 13 H 5.256986 3.264801 0.000000 14 H 5.959569 5.151384 3.173974 0.000000 15 O 7.108531 5.481481 2.825393 2.825400 0.000000 16 O 5.805397 4.602556 3.577679 3.577677 2.487917 17 S 5.779488 4.358008 2.443916 2.443916 1.443623 18 H 4.840067 2.653601 1.746607 4.176427 3.221250 19 H 5.889367 5.452050 4.176431 1.746607 3.221251 16 17 18 19 16 O 0.000000 17 S 1.445260 0.000000 18 H 2.859459 2.448933 0.000000 19 H 2.859454 2.448933 4.534355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698922 0.7180691 0.6410213 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3492624147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.932837291410E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-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 -0.000212534 -0.000003362 0.001092834 2 6 -0.000212568 0.000002916 0.001092778 3 6 -0.000492026 0.000042345 -0.000141689 4 6 -0.000844368 -0.000011435 -0.001584201 5 6 -0.000844280 0.000011917 -0.001583951 6 6 -0.000491905 -0.000042351 -0.000141339 7 6 -0.000231923 0.000152631 0.001575104 8 6 -0.000231928 -0.000153277 0.001575240 9 1 -0.000040826 0.000003575 -0.000012879 10 1 -0.000082787 0.000004435 -0.000235384 11 1 -0.000082777 -0.000004356 -0.000235342 12 1 -0.000040808 -0.000003575 -0.000012825 13 1 -0.000042607 0.000100917 0.000161013 14 1 -0.000042593 -0.000101001 0.000161005 15 8 -0.000716953 0.000000340 -0.002559522 16 8 0.003498217 0.000000308 0.000224668 17 16 0.001169311 0.000000039 0.000218293 18 1 -0.000028318 -0.000039089 0.000203075 19 1 -0.000028329 0.000039024 0.000203121 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498217 RMS 0.000790594 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 = 0.004216733 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 10.50050 # 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 -0.699309 0.712382 -0.368519 2 6 0 -0.699266 -0.712292 -0.368764 3 6 0 -1.872881 -1.413029 -0.117124 4 6 0 -3.046979 -0.697442 0.167734 5 6 0 -3.047023 0.697206 0.167963 6 6 0 -1.872970 1.412961 -0.116652 7 6 0 0.660444 1.318785 -0.494993 8 6 0 0.660522 -1.318570 -0.495464 9 1 0 -1.879643 -2.501163 -0.112965 10 1 0 -3.961742 -1.241672 0.400231 11 1 0 -3.961822 1.241301 0.400634 12 1 0 -1.879800 2.501094 -0.112131 13 1 0 0.904864 1.595392 -1.537997 14 1 0 0.904951 -1.594784 -1.538571 15 8 0 2.983516 0.000179 -0.493591 16 8 0 1.613120 -0.000240 1.583082 17 16 0 1.686050 0.000024 0.139690 18 1 0 0.759321 2.264871 0.068722 19 1 0 0.759461 -2.264853 0.067908 --------------------------------------------------------------------- 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 2.408279 1.404177 0.000000 5 C 2.408279 2.790470 2.431661 1.394648 0.000000 6 C 1.389866 2.440869 2.825990 2.431661 1.404177 7 C 1.494205 2.447452 3.744774 4.271927 3.817222 8 C 2.447451 1.494205 2.563239 3.817223 4.271929 9 H 3.432982 2.158422 1.088163 2.166766 3.416323 10 H 3.879790 3.393427 2.158786 1.089510 2.156364 11 H 3.393427 3.879790 3.417194 2.156364 1.089510 12 H 2.158422 3.432982 3.914132 3.416323 2.166766 13 H 2.172730 3.043969 4.334206 4.876850 4.397096 14 H 3.043959 2.172729 3.125684 4.397096 4.876841 15 O 3.753143 3.753143 5.071832 6.106627 6.106628 16 O 3.108683 3.108674 4.127818 4.919941 4.919953 17 S 2.540801 2.540798 3.837794 4.784225 4.784229 18 H 2.174628 3.344005 4.526586 4.824212 4.117728 19 H 3.344010 2.174629 2.772916 4.117733 4.824223 6 7 8 9 10 6 C 0.000000 7 C 2.563239 0.000000 8 C 3.744775 2.637355 0.000000 9 H 3.914132 4.603259 2.827945 0.000000 10 H 3.417194 5.359288 4.708875 2.486930 0.000000 11 H 2.158786 4.708874 5.359291 4.313385 2.482973 12 H 1.088163 2.827945 4.603260 5.002257 4.313385 13 H 3.125678 1.106396 3.104472 5.154218 5.957308 14 H 4.334193 3.104468 1.106396 3.256968 5.250556 15 O 5.071833 2.671215 2.671218 5.481962 7.111802 16 O 4.127840 2.639283 2.639278 4.618505 5.832614 17 S 3.837802 1.787126 1.787126 4.362791 5.788545 18 H 2.772917 1.105726 3.628927 5.450892 5.890177 19 H 4.526596 3.628929 1.105726 2.655829 4.842220 11 12 13 14 15 11 H 0.000000 12 H 2.486930 0.000000 13 H 5.250553 3.256953 0.000000 14 H 5.957296 5.154200 3.190176 0.000000 15 O 7.111804 5.481964 2.820688 2.820695 0.000000 16 O 5.832632 4.618540 3.576144 3.576142 2.488084 17 S 5.788551 4.362803 2.443375 2.443376 1.443767 18 H 4.842216 2.655837 1.746692 4.183483 3.223673 19 H 5.890190 5.450905 4.183487 1.746692 3.223675 16 17 18 19 16 O 0.000000 17 S 1.445234 0.000000 18 H 2.855343 2.448141 0.000000 19 H 2.855339 2.448141 4.529724 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4728014 0.7162805 0.6392737 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2500888939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.936830584125E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-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 -0.000207126 -0.000003144 0.001052347 2 6 -0.000207154 0.000002718 0.001052293 3 6 -0.000469578 0.000041491 -0.000143702 4 6 -0.000796302 -0.000011566 -0.001533670 5 6 -0.000796224 0.000012035 -0.001533446 6 6 -0.000469473 -0.000041493 -0.000143387 7 6 -0.000224850 0.000148682 0.001539874 8 6 -0.000224852 -0.000149305 0.001539989 9 1 -0.000038944 0.000003505 -0.000013193 10 1 -0.000077175 0.000004371 -0.000227328 11 1 -0.000077167 -0.000004294 -0.000227292 12 1 -0.000038928 -0.000003504 -0.000013146 13 1 -0.000040640 0.000098809 0.000159043 14 1 -0.000040628 -0.000098891 0.000159033 15 8 -0.000740266 0.000000326 -0.002474336 16 8 0.003394423 0.000000289 0.000191587 17 16 0.001110738 0.000000034 0.000218033 18 1 -0.000027921 -0.000039728 0.000198628 19 1 -0.000027932 0.000039664 0.000198671 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394423 RMS 0.000765857 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 = 0.004373187 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 10.74482 # 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 -0.700566 0.712294 -0.361513 2 6 0 -0.700523 -0.712207 -0.361758 3 6 0 -1.875955 -1.412888 -0.118121 4 6 0 -3.052313 -0.697448 0.157487 5 6 0 -3.052357 0.697214 0.157717 6 6 0 -1.876043 1.412820 -0.117648 7 6 0 0.658884 1.319753 -0.484630 8 6 0 0.658962 -1.319542 -0.485101 9 1 0 -1.882706 -2.501032 -0.114047 10 1 0 -3.968939 -1.241712 0.382427 11 1 0 -3.969019 1.241346 0.382833 12 1 0 -1.882861 2.500962 -0.113210 13 1 0 0.901824 1.603590 -1.526177 14 1 0 0.901913 -1.602988 -1.526752 15 8 0 2.979909 0.000181 -0.506120 16 8 0 1.630166 -0.000239 1.584225 17 16 0 1.688731 0.000024 0.140201 18 1 0 0.757107 2.262457 0.085092 19 1 0 0.757245 -2.262445 0.084281 --------------------------------------------------------------------- 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 2.825707 2.431571 1.404148 7 C 1.494078 2.447846 3.745272 4.272517 3.817522 8 C 2.447846 1.494078 2.563044 3.817523 4.272518 9 H 3.432806 2.158427 1.088173 2.166709 3.416243 10 H 3.879929 3.393631 2.158803 1.089507 2.156398 11 H 3.393631 3.879929 3.417137 2.156398 1.089507 12 H 2.158427 3.432806 3.913859 3.416243 2.166709 13 H 2.172212 3.047344 4.335645 4.874905 4.392330 14 H 3.047335 2.172211 3.120405 4.392330 4.874896 15 O 3.751522 3.751522 5.072152 6.108581 6.108582 16 O 3.118639 3.118631 4.145653 4.944420 4.944430 17 S 2.543184 2.543182 3.843180 4.792104 4.792108 18 H 2.174229 3.342602 4.525756 4.824723 4.119135 19 H 3.342607 2.174230 2.774249 4.119139 4.824733 6 7 8 9 10 6 C 0.000000 7 C 2.563044 0.000000 8 C 3.745274 2.639295 0.000000 9 H 3.913859 4.603847 2.827309 0.000000 10 H 3.417137 5.360004 4.709155 2.486915 0.000000 11 H 2.158803 4.709154 5.360006 4.313350 2.483058 12 H 1.088173 2.827309 4.603849 5.001994 4.313350 13 H 3.120400 1.106528 3.112478 5.157096 5.955069 14 H 4.335632 3.112474 1.106528 3.249049 5.244109 15 O 5.072152 2.669998 2.670001 5.482227 7.114654 16 O 4.145673 2.639304 2.639300 4.634475 5.859655 17 S 3.843187 1.786808 1.786807 4.367503 5.797397 18 H 2.774250 1.105858 3.628425 5.449687 5.890935 19 H 4.525765 3.628426 1.105857 2.658119 4.844338 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 5.244107 3.249035 0.000000 14 H 5.955059 5.157080 3.206578 0.000000 15 O 7.114656 5.482228 2.816003 2.816009 0.000000 16 O 5.859671 4.634507 3.574542 3.574540 2.488242 17 S 5.797403 4.367514 2.442839 2.442839 1.443909 18 H 4.844335 2.658127 1.746779 4.190546 3.226186 19 H 5.890947 5.449698 4.190549 1.746779 3.226187 16 17 18 19 16 O 0.000000 17 S 1.445211 0.000000 18 H 2.851214 2.447358 0.000000 19 H 2.851210 2.447358 4.524902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756063 0.7145323 0.6375675 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1529210211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.940700302909E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-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 -0.000201571 -0.000002790 0.001013303 2 6 -0.000201597 0.000002384 0.001013257 3 6 -0.000447469 0.000040646 -0.000144858 4 6 -0.000750245 -0.000011585 -0.001484237 5 6 -0.000750177 0.000012041 -0.001484036 6 6 -0.000447378 -0.000040641 -0.000144575 7 6 -0.000217736 0.000144678 0.001504350 8 6 -0.000217737 -0.000145279 0.001504451 9 1 -0.000037091 0.000003436 -0.000013388 10 1 -0.000071813 0.000004312 -0.000219513 11 1 -0.000071806 -0.000004238 -0.000219479 12 1 -0.000037078 -0.000003435 -0.000013344 13 1 -0.000038779 0.000096639 0.000157007 14 1 -0.000038768 -0.000096716 0.000156995 15 8 -0.000760879 0.000000314 -0.002389959 16 8 0.003290695 0.000000271 0.000159228 17 16 0.001054396 0.000000027 0.000216578 18 1 -0.000027479 -0.000040342 0.000194091 19 1 -0.000027489 0.000040279 0.000194130 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290695 RMS 0.000741494 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 = 0.004541962 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 10.98913 # 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 -0.701826 0.712206 -0.354548 2 6 0 -0.701783 -0.712122 -0.354793 3 6 0 -1.878977 -1.412747 -0.119155 4 6 0 -3.057503 -0.697454 0.147249 5 6 0 -3.057547 0.697224 0.147480 6 6 0 -1.879064 1.412679 -0.118680 7 6 0 0.657324 1.320724 -0.474182 8 6 0 0.657402 -1.320516 -0.474652 9 1 0 -1.885715 -2.500901 -0.115177 10 1 0 -3.975918 -1.241751 0.364676 11 1 0 -3.975997 1.241390 0.365085 12 1 0 -1.885869 2.500831 -0.114337 13 1 0 0.898843 1.611886 -1.514176 14 1 0 0.898932 -1.611290 -1.514752 15 8 0 2.976086 0.000183 -0.518618 16 8 0 1.647221 -0.000237 1.585242 17 16 0 1.691351 0.000024 0.140724 18 1 0 0.754862 2.259944 0.101633 19 1 0 0.754999 -2.259938 0.100825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424329 0.000000 3 C 2.440598 1.390031 0.000000 4 C 2.790728 2.408668 1.404115 0.000000 5 C 2.408668 2.790728 2.431481 1.394679 0.000000 6 C 1.390031 2.440598 2.825426 2.431481 1.404115 7 C 1.493952 2.448241 3.745761 4.273074 3.817785 8 C 2.448241 1.493952 2.562830 3.817786 4.273075 9 H 3.432630 2.158435 1.088182 2.166651 3.416165 10 H 3.880066 3.393834 2.158819 1.089504 2.156433 11 H 3.393834 3.880066 3.417079 2.156433 1.089504 12 H 2.158435 3.432630 3.913587 3.416165 2.166651 13 H 2.171704 3.050768 4.337138 4.872993 4.387565 14 H 3.050760 2.171703 3.115106 4.387565 4.872985 15 O 3.749791 3.749791 5.072235 6.110178 6.110178 16 O 3.128639 3.128632 4.163439 4.968739 4.968748 17 S 2.545544 2.545541 3.848467 4.799806 4.799809 18 H 2.173829 3.341155 4.524877 4.825185 4.120516 19 H 3.341159 2.173830 2.775600 4.120520 4.825194 6 7 8 9 10 6 C 0.000000 7 C 2.562830 0.000000 8 C 3.745762 2.641240 0.000000 9 H 3.913587 4.604426 2.826654 0.000000 10 H 3.417079 5.360680 4.709388 2.486900 0.000000 11 H 2.158819 4.709387 5.360682 4.313314 2.483141 12 H 1.088182 2.826654 4.604428 5.001732 4.313314 13 H 3.115101 1.106659 3.120559 5.160036 5.952867 14 H 4.337127 3.120555 1.106659 3.241061 5.237650 15 O 5.072236 2.668794 2.668796 5.482270 7.117090 16 O 4.163456 2.639330 2.639326 4.650417 5.886496 17 S 3.848473 1.786496 1.786496 4.372129 5.806040 18 H 2.775601 1.105989 3.627850 5.448421 5.891633 19 H 4.524885 3.627852 1.105989 2.660468 4.846432 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 5.237647 3.241048 0.000000 14 H 5.952857 5.160022 3.223176 0.000000 15 O 7.117091 5.482271 2.811345 2.811351 0.000000 16 O 5.886511 4.650445 3.572870 3.572868 2.488394 17 S 5.806045 4.372139 2.442306 2.442307 1.444048 18 H 4.846430 2.660475 1.746868 4.197608 3.228788 19 H 5.891643 5.448431 4.197611 1.746868 3.228789 16 17 18 19 16 O 0.000000 17 S 1.445191 0.000000 18 H 2.847072 2.446585 0.000000 19 H 2.847069 2.446585 4.519882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783106 0.7128244 0.6359023 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0577826249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.944448380563E-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 -0.000195855 -0.000002434 0.000975535 2 6 -0.000195879 0.000002047 0.000975491 3 6 -0.000425891 0.000039807 -0.000145282 4 6 -0.000706043 -0.000011623 -0.001435834 5 6 -0.000705985 0.000012067 -0.001435654 6 6 -0.000425813 -0.000039799 -0.000145028 7 6 -0.000210616 0.000140609 0.001468579 8 6 -0.000210617 -0.000141192 0.001468665 9 1 -0.000035273 0.000003368 -0.000013484 10 1 -0.000066689 0.000004260 -0.000211907 11 1 -0.000066683 -0.000004188 -0.000211878 12 1 -0.000035262 -0.000003367 -0.000013446 13 1 -0.000037013 0.000094399 0.000154905 14 1 -0.000037001 -0.000094473 0.000154892 15 8 -0.000778933 0.000000305 -0.002306486 16 8 0.003187358 0.000000254 0.000127771 17 16 0.001000199 0.000000021 0.000214192 18 1 -0.000026998 -0.000040924 0.000189466 19 1 -0.000027007 0.000040864 0.000189503 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187358 RMS 0.000717516 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 = 0.004723531 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 11.23345 # 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 -0.703086 0.712118 -0.347622 2 6 0 -0.703044 -0.712037 -0.347868 3 6 0 -1.881944 -1.412607 -0.120223 4 6 0 -3.062551 -0.697462 0.137021 5 6 0 -3.062595 0.697235 0.137254 6 6 0 -1.882031 1.412539 -0.119747 7 6 0 0.655763 1.321695 -0.463650 8 6 0 0.655841 -1.321492 -0.464119 9 1 0 -1.888668 -2.500771 -0.116349 10 1 0 -3.982682 -1.241788 0.346975 11 1 0 -3.982760 1.241434 0.347386 12 1 0 -1.888822 2.500701 -0.115505 13 1 0 0.895917 1.620278 -1.501993 14 1 0 0.896008 -1.619688 -1.502571 15 8 0 2.972048 0.000184 -0.531081 16 8 0 1.664281 -0.000236 1.586129 17 16 0 1.693912 0.000025 0.141257 18 1 0 0.752588 2.257330 0.118342 19 1 0 0.752725 -2.257330 0.117536 --------------------------------------------------------------------- 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 2.825146 2.431392 1.404080 7 C 1.493826 2.448637 3.746239 4.273600 3.818012 8 C 2.448637 1.493826 2.562600 3.818013 4.273602 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 3.913317 3.416089 2.166592 13 H 2.171207 3.054238 4.338685 4.871114 4.382802 14 H 3.054231 2.171206 3.109788 4.382802 4.871107 15 O 3.747948 3.747949 5.072082 6.111420 6.111420 16 O 3.138673 3.138667 4.181165 4.992893 4.992901 17 S 2.547877 2.547875 3.853653 4.807332 4.807335 18 H 2.173428 3.339664 4.523949 4.825602 4.121878 19 H 3.339668 2.173429 2.776971 4.121881 4.825610 6 7 8 9 10 6 C 0.000000 7 C 2.562600 0.000000 8 C 3.746240 2.643187 0.000000 9 H 3.913317 4.604997 2.825981 0.000000 10 H 3.417019 5.361318 4.709578 2.486886 0.000000 11 H 2.158832 4.709577 5.361320 4.313278 2.483222 12 H 1.088192 2.825981 4.604998 5.001472 4.313278 13 H 3.109784 1.106789 3.128710 5.163038 5.950700 14 H 4.338675 3.128707 1.106789 3.233008 5.231180 15 O 5.072082 2.667605 2.667607 5.482093 7.119111 16 O 4.181181 2.639356 2.639353 4.666322 5.913134 17 S 3.853659 1.786191 1.786191 4.376667 5.814477 18 H 2.776972 1.106120 3.627201 5.447095 5.892274 19 H 4.523957 3.627203 1.106120 2.662879 4.848510 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 5.231178 3.232996 0.000000 14 H 5.950692 5.163025 3.239965 0.000000 15 O 7.119112 5.482093 2.806722 2.806727 0.000000 16 O 5.913147 4.666346 3.571126 3.571125 2.488540 17 S 5.814481 4.376676 2.441779 2.441779 1.444185 18 H 4.848508 2.662886 1.746958 4.204663 3.231479 19 H 5.892283 5.447104 4.204666 1.746958 3.231480 16 17 18 19 16 O 0.000000 17 S 1.445176 0.000000 18 H 2.842919 2.445822 0.000000 19 H 2.842916 2.445822 4.514660 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809176 0.7111569 0.6342777 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9646917742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.948076752102E-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 -0.000190059 -0.000002030 0.000938928 2 6 -0.000190078 0.000001660 0.000938889 3 6 -0.000404805 0.000038974 -0.000145119 4 6 -0.000663663 -0.000011613 -0.001388375 5 6 -0.000663612 0.000012044 -0.001388210 6 6 -0.000404739 -0.000038963 -0.000144895 7 6 -0.000203513 0.000136482 0.001432597 8 6 -0.000203513 -0.000137043 0.001432669 9 1 -0.000033498 0.000003301 -0.000013505 10 1 -0.000061794 0.000004212 -0.000204497 11 1 -0.000061789 -0.000004143 -0.000204470 12 1 -0.000033487 -0.000003300 -0.000013469 13 1 -0.000035334 0.000092094 0.000152738 14 1 -0.000035323 -0.000092165 0.000152724 15 8 -0.000794518 0.000000294 -0.002224029 16 8 0.003084658 0.000000237 0.000097356 17 16 0.000948045 0.000000017 0.000211115 18 1 -0.000026484 -0.000041476 0.000184760 19 1 -0.000026493 0.000041416 0.000184795 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084658 RMS 0.000693931 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 = 0.004917044 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 11.47776 # 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 -0.704347 0.712030 -0.340733 2 6 0 -0.704304 -0.711951 -0.340979 3 6 0 -1.884856 -1.412468 -0.121324 4 6 0 -3.067458 -0.697471 0.126802 5 6 0 -3.067501 0.697247 0.127035 6 6 0 -1.884942 1.412401 -0.120845 7 6 0 0.654202 1.322667 -0.453034 8 6 0 0.654280 -1.322468 -0.453503 9 1 0 -1.891565 -2.500642 -0.117559 10 1 0 -3.989234 -1.241825 0.329320 11 1 0 -3.989311 1.241477 0.329734 12 1 0 -1.891718 2.500572 -0.116712 13 1 0 0.893045 1.628761 -1.489629 14 1 0 0.893137 -1.628177 -1.490209 15 8 0 2.967796 0.000186 -0.543506 16 8 0 1.681341 -0.000235 1.586883 17 16 0 1.696413 0.000025 0.141798 18 1 0 0.750288 2.254613 0.135214 19 1 0 0.750425 -2.254618 0.134411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423980 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 2.449034 3.746707 4.274099 3.818207 8 C 2.449033 1.493702 2.562354 3.818207 4.274100 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 3.880336 3.416959 2.156505 1.089498 12 H 2.158453 3.432281 3.913049 3.416013 2.166532 13 H 2.170719 3.057753 4.340285 4.869270 4.378042 14 H 3.057747 2.170719 3.104452 4.378041 4.869264 15 O 3.745994 3.745994 5.071692 6.112309 6.112309 16 O 3.148734 3.148728 4.198825 5.016878 5.016885 17 S 2.550183 2.550181 3.858737 4.814684 4.814687 18 H 2.173028 3.338128 4.522973 4.825977 4.123223 19 H 3.338132 2.173029 2.778367 4.123226 4.825984 6 7 8 9 10 6 C 0.000000 7 C 2.562354 0.000000 8 C 3.746708 2.645135 0.000000 9 H 3.913049 4.605558 2.825293 0.000000 10 H 3.416959 5.361921 4.709728 2.486873 0.000000 11 H 2.158843 4.709727 5.361922 4.313242 2.483302 12 H 1.088201 2.825293 4.605559 5.001214 4.313242 13 H 3.104448 1.106919 3.136928 5.166101 5.948571 14 H 4.340276 3.136926 1.106919 3.224892 5.224701 15 O 5.071692 2.666432 2.666434 5.481693 7.120722 16 O 4.198839 2.639383 2.639380 4.682180 5.939565 17 S 3.858742 1.785892 1.785892 4.381116 5.822708 18 H 2.778368 1.106251 3.626474 5.445707 5.892863 19 H 4.522980 3.626475 1.106251 2.665357 4.850578 11 12 13 14 15 11 H 0.000000 12 H 2.486873 0.000000 13 H 5.224699 3.224882 0.000000 14 H 5.948563 5.166089 3.256938 0.000000 15 O 7.120722 5.481693 2.802141 2.802146 0.000000 16 O 5.939576 4.682202 3.569309 3.569307 2.488679 17 S 5.822712 4.381124 2.441257 2.441257 1.444319 18 H 4.850576 2.665363 1.747051 4.211705 3.234260 19 H 5.892871 5.445716 4.211708 1.747051 3.234261 16 17 18 19 16 O 0.000000 17 S 1.445163 0.000000 18 H 2.838756 2.445069 0.000000 19 H 2.838754 2.445069 4.509231 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834301 0.7095295 0.6326935 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8736602016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.951587356101E-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 -0.000184180 -0.000001621 0.000903378 2 6 -0.000184199 0.000001267 0.000903344 3 6 -0.000384294 0.000038150 -0.000144461 4 6 -0.000623009 -0.000011613 -0.001341821 5 6 -0.000622965 0.000012032 -0.001341673 6 6 -0.000384236 -0.000038135 -0.000144259 7 6 -0.000196439 0.000132278 0.001396463 8 6 -0.000196439 -0.000132818 0.001396523 9 1 -0.000031765 0.000003235 -0.000013458 10 1 -0.000057118 0.000004167 -0.000197260 11 1 -0.000057114 -0.000004101 -0.000197237 12 1 -0.000031757 -0.000003233 -0.000013427 13 1 -0.000033732 0.000089729 0.000150515 14 1 -0.000033723 -0.000089796 0.000150499 15 8 -0.000807792 0.000000284 -0.002142642 16 8 0.002982786 0.000000220 0.000068061 17 16 0.000897875 0.000000013 0.000207464 18 1 -0.000025946 -0.000041994 0.000179981 19 1 -0.000025953 0.000041935 0.000180012 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982786 RMS 0.000670743 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 = 0.005125226 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 11.72208 # 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 -0.705606 0.711941 -0.333879 2 6 0 -0.705564 -0.711865 -0.334125 3 6 0 -1.887712 -1.412330 -0.122454 4 6 0 -3.072223 -0.697481 0.116591 5 6 0 -3.072266 0.697260 0.116825 6 6 0 -1.887798 1.412263 -0.121974 7 6 0 0.652642 1.323638 -0.442338 8 6 0 0.652720 -1.323444 -0.442806 9 1 0 -1.894403 -2.500514 -0.118804 10 1 0 -3.995575 -1.241862 0.311710 11 1 0 -3.995652 1.241518 0.312126 12 1 0 -1.894555 2.500444 -0.117954 13 1 0 0.890226 1.637333 -1.477085 14 1 0 0.890319 -1.636755 -1.477666 15 8 0 2.963330 0.000188 -0.555890 16 8 0 1.698395 -0.000234 1.587501 17 16 0 1.698854 0.000025 0.142346 18 1 0 0.747964 2.251789 0.152246 19 1 0 0.748100 -2.251801 0.151446 --------------------------------------------------------------------- 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 2.791106 2.409239 1.404001 0.000000 5 C 2.409239 2.791106 2.431213 1.394741 0.000000 6 C 1.390299 2.440206 2.824593 2.431213 1.404001 7 C 1.493578 2.449430 3.747165 4.274570 3.818371 8 C 2.449430 1.493578 2.562093 3.818371 4.274571 9 H 3.432107 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 3.432107 3.912784 3.415939 2.166472 13 H 2.170242 3.061313 4.341937 4.867460 4.373287 14 H 3.061307 2.170242 3.099100 4.373286 4.867454 15 O 3.743925 3.743926 5.071064 6.112846 6.112846 16 O 3.158816 3.158811 4.216412 5.040688 5.040694 17 S 2.552459 2.552457 3.863719 4.821862 4.821865 18 H 2.172629 3.336547 4.521949 4.826313 4.124557 19 H 3.336550 2.172630 2.779790 4.124560 4.826319 6 7 8 9 10 6 C 0.000000 7 C 2.562093 0.000000 8 C 3.747166 2.647082 0.000000 9 H 3.912784 4.606110 2.824590 0.000000 10 H 3.416897 5.362490 4.709841 2.486860 0.000000 11 H 2.158853 4.709840 5.362491 4.313207 2.483380 12 H 1.088210 2.824590 4.606111 5.000958 4.313207 13 H 3.099097 1.107047 3.145209 5.169223 5.946479 14 H 4.341929 3.145207 1.107047 3.216716 5.218215 15 O 5.071063 2.665276 2.665278 5.481070 7.121923 16 O 4.216424 2.639409 2.639407 4.697986 5.965784 17 S 3.863723 1.785600 1.785600 4.385475 5.830737 18 H 2.779791 1.106381 3.625665 5.444259 5.893402 19 H 4.521955 3.625666 1.106381 2.667904 4.852640 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 5.218213 3.216707 0.000000 14 H 5.946472 5.169213 3.274089 0.000000 15 O 7.121923 5.481069 2.797607 2.797611 0.000000 16 O 5.965794 4.698006 3.567415 3.567414 2.488812 17 S 5.830740 4.385481 2.440741 2.440741 1.444450 18 H 4.852638 2.667909 1.747144 4.218727 3.237131 19 H 5.893410 5.444266 4.218729 1.747144 3.237132 16 17 18 19 16 O 0.000000 17 S 1.445155 0.000000 18 H 2.834587 2.444327 0.000000 19 H 2.834585 2.444327 4.503590 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858508 0.7079421 0.6311491 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7846986252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.954982134984E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-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 -0.000178228 -0.000001255 0.000868813 2 6 -0.000178243 0.000000919 0.000868778 3 6 -0.000364413 0.000037333 -0.000143377 4 6 -0.000584003 -0.000011657 -0.001296129 5 6 -0.000583964 0.000012065 -0.001295998 6 6 -0.000364365 -0.000037318 -0.000143199 7 6 -0.000189424 0.000128031 0.001360214 8 6 -0.000189422 -0.000128555 0.001360261 9 1 -0.000030080 0.000003169 -0.000013362 10 1 -0.000052654 0.000004125 -0.000190191 11 1 -0.000052651 -0.000004060 -0.000190170 12 1 -0.000030073 -0.000003167 -0.000013335 13 1 -0.000032203 0.000087301 0.000148234 14 1 -0.000032194 -0.000087367 0.000148219 15 8 -0.000818826 0.000000276 -0.002062419 16 8 0.002881890 0.000000208 0.000039983 17 16 0.000849631 0.000000009 0.000203375 18 1 -0.000025385 -0.000042476 0.000175135 19 1 -0.000025393 0.000042419 0.000175166 ------------------------------------------------------------------- Cartesian Forces: Max 0.002881890 RMS 0.000647958 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 = 0.005347017 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 11.96639 # 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 -0.706863 0.711852 -0.327060 2 6 0 -0.706821 -0.711779 -0.327307 3 6 0 -1.890510 -1.412194 -0.123613 4 6 0 -3.076849 -0.697492 0.106388 5 6 0 -3.076891 0.697274 0.106624 6 6 0 -1.890595 1.412127 -0.123132 7 6 0 0.651083 1.324608 -0.431561 8 6 0 0.651162 -1.324417 -0.432029 9 1 0 -1.897181 -2.500387 -0.120081 10 1 0 -4.001708 -1.241897 0.294143 11 1 0 -4.001785 1.241559 0.294561 12 1 0 -1.897332 2.500318 -0.119229 13 1 0 0.887459 1.645991 -1.464360 14 1 0 0.887552 -1.645419 -1.464943 15 8 0 2.958653 0.000189 -0.568230 16 8 0 1.715441 -0.000232 1.587981 17 16 0 1.701237 0.000025 0.142901 18 1 0 0.745616 2.248857 0.169433 19 1 0 0.745751 -2.248875 0.168636 --------------------------------------------------------------------- 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 2.449825 3.747614 4.275015 3.818506 8 C 2.449825 1.493455 2.561820 3.818506 4.275016 9 H 3.431935 2.158476 1.088219 2.166411 3.415867 10 H 3.880597 3.394630 2.158861 1.089493 2.156579 11 H 3.394630 3.880597 3.416834 2.156579 1.089493 12 H 2.158476 3.431935 3.912520 3.415867 2.166411 13 H 2.169776 3.064914 4.343640 4.865685 4.368538 14 H 3.064909 2.169775 3.093734 4.368538 4.865680 15 O 3.741742 3.741743 5.070197 6.113031 6.113031 16 O 3.168912 3.168907 4.233919 5.064319 5.064324 17 S 2.554703 2.554701 3.868596 4.828868 4.828869 18 H 2.172230 3.334919 4.520877 4.826612 4.125883 19 H 3.334922 2.172231 2.781244 4.125886 4.826617 6 7 8 9 10 6 C 0.000000 7 C 2.561819 0.000000 8 C 3.747615 2.649025 0.000000 9 H 3.912520 4.606654 2.823874 0.000000 10 H 3.416834 5.363028 4.709919 2.486848 0.000000 11 H 2.158861 4.709918 5.363029 4.313171 2.483456 12 H 1.088219 2.823874 4.606654 5.000705 4.313171 13 H 3.093731 1.107174 3.153549 5.172403 5.944425 14 H 4.343633 3.153546 1.107174 3.208483 5.211726 15 O 5.070196 2.664140 2.664142 5.480223 7.122717 16 O 4.233930 2.639433 2.639431 4.713733 5.991790 17 S 3.868599 1.785315 1.785315 4.389741 5.838564 18 H 2.781244 1.106511 3.624772 5.442749 5.893895 19 H 4.520883 3.624773 1.106511 2.670525 4.854702 11 12 13 14 15 11 H 0.000000 12 H 2.486848 0.000000 13 H 5.211724 3.208475 0.000000 14 H 5.944419 5.172394 3.291410 0.000000 15 O 7.122717 5.480222 2.793127 2.793131 0.000000 16 O 5.991798 4.713750 3.565444 3.565443 2.488940 17 S 5.838567 4.389746 2.440231 2.440232 1.444578 18 H 4.854700 2.670530 1.747240 4.225721 3.240091 19 H 5.893902 5.442755 4.225723 1.747240 3.240092 16 17 18 19 16 O 0.000000 17 S 1.445149 0.000000 18 H 2.830414 2.443597 0.000000 19 H 2.830412 2.443597 4.497732 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881819 0.7063946 0.6296445 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6978141314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.958263034061E-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=3.88D-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 -0.000172308 -0.000000778 0.000835189 2 6 -0.000172321 0.000000456 0.000835160 3 6 -0.000344999 0.000036525 -0.000141971 4 6 -0.000546680 -0.000011592 -0.001251251 5 6 -0.000546648 0.000011987 -0.001251135 6 6 -0.000344957 -0.000036506 -0.000141815 7 6 -0.000182466 0.000123731 0.001323894 8 6 -0.000182464 -0.000124236 0.001323935 9 1 -0.000028444 0.000003105 -0.000013225 10 1 -0.000048395 0.000004085 -0.000183280 11 1 -0.000048392 -0.000004023 -0.000183262 12 1 -0.000028439 -0.000003102 -0.000013201 13 1 -0.000030740 0.000084823 0.000145904 14 1 -0.000030731 -0.000084886 0.000145889 15 8 -0.000827729 0.000000267 -0.001983412 16 8 0.002782088 0.000000195 0.000013151 17 16 0.000803248 0.000000006 0.000198938 18 1 -0.000024808 -0.000042923 0.000170232 19 1 -0.000024814 0.000042868 0.000170260 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782088 RMS 0.000625577 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 = 0.005584012 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 12.21071 # 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 -0.708117 0.711764 -0.320275 2 6 0 -0.708074 -0.711693 -0.320521 3 6 0 -1.893249 -1.412059 -0.124799 4 6 0 -3.081334 -0.697503 0.096194 5 6 0 -3.081377 0.697289 0.096430 6 6 0 -1.893334 1.411992 -0.124317 7 6 0 0.649527 1.325575 -0.420706 8 6 0 0.649605 -1.325388 -0.421174 9 1 0 -1.899898 -2.500261 -0.121387 10 1 0 -4.007635 -1.241931 0.276619 11 1 0 -4.007711 1.241599 0.277038 12 1 0 -1.900048 2.500192 -0.120533 13 1 0 0.884741 1.654731 -1.451455 14 1 0 0.884836 -1.654164 -1.452040 15 8 0 2.953764 0.000191 -0.580523 16 8 0 1.732473 -0.000231 1.588320 17 16 0 1.703560 0.000025 0.143462 18 1 0 0.743245 2.245815 0.186771 19 1 0 0.743380 -2.245838 0.185977 --------------------------------------------------------------------- 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 2.450220 3.748054 4.275436 3.818614 8 C 2.450220 1.493334 2.561534 3.818615 4.275437 9 H 3.431764 2.158489 1.088228 2.166350 3.415796 10 H 3.880726 3.394824 2.158867 1.089490 2.156617 11 H 3.394824 3.880726 3.416771 2.156617 1.089490 12 H 2.158489 3.431764 3.912259 3.415796 2.166350 13 H 2.169320 3.068556 4.345394 4.863947 4.363798 14 H 3.068551 2.169320 3.088355 4.363798 4.863942 15 O 3.739443 3.739444 5.069090 6.112866 6.112866 16 O 3.179017 3.179013 4.251341 5.087767 5.087772 17 S 2.556914 2.556913 3.873368 4.835700 4.835701 18 H 2.171833 3.333245 4.519759 4.826876 4.127206 19 H 3.333248 2.171833 2.782729 4.127208 4.826881 6 7 8 9 10 6 C 0.000000 7 C 2.561534 0.000000 8 C 3.748055 2.650963 0.000000 9 H 3.912260 4.607188 2.823148 0.000000 10 H 3.416771 5.363535 4.709965 2.486837 0.000000 11 H 2.158867 4.709964 5.363536 4.313136 2.483531 12 H 1.088228 2.823148 4.607188 5.000454 4.313136 13 H 3.088352 1.107300 3.161942 5.175640 5.942410 14 H 4.345387 3.161940 1.107300 3.200197 5.205235 15 O 5.069089 2.663024 2.663025 5.479152 7.123106 16 O 4.251350 2.639455 2.639452 4.729415 6.017577 17 S 3.873371 1.785036 1.785036 4.393914 5.846190 18 H 2.782730 1.106640 3.623790 5.441177 5.894346 19 H 4.519764 3.623791 1.106640 2.673223 4.856768 11 12 13 14 15 11 H 0.000000 12 H 2.486837 0.000000 13 H 5.205233 3.200189 0.000000 14 H 5.942405 5.175632 3.308895 0.000000 15 O 7.123106 5.479151 2.788706 2.788709 0.000000 16 O 6.017584 4.729430 3.563394 3.563393 2.489063 17 S 5.846193 4.393919 2.439728 2.439729 1.444702 18 H 4.856766 2.673227 1.747337 4.232681 3.243141 19 H 5.894351 5.441182 4.232682 1.747337 3.243141 16 17 18 19 16 O 0.000000 17 S 1.445147 0.000000 18 H 2.826240 2.442878 0.000000 19 H 2.826238 2.442878 4.491653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904255 0.7048869 0.6281792 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6130131180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.961432001160E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-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 -0.000166362 -0.000000328 0.000802451 2 6 -0.000166375 0.000000019 0.000802422 3 6 -0.000326208 0.000035725 -0.000140260 4 6 -0.000510918 -0.000011553 -0.001207190 5 6 -0.000510891 0.000011936 -0.001207087 6 6 -0.000326174 -0.000035704 -0.000140126 7 6 -0.000175583 0.000119399 0.001287545 8 6 -0.000175579 -0.000119887 0.001287579 9 1 -0.000026859 0.000003041 -0.000013053 10 1 -0.000044333 0.000004047 -0.000176519 11 1 -0.000044331 -0.000003987 -0.000176503 12 1 -0.000026854 -0.000003038 -0.000013032 13 1 -0.000029340 0.000082295 0.000143526 14 1 -0.000029332 -0.000082356 0.000143510 15 8 -0.000834581 0.000000257 -0.001905680 16 8 0.002683479 0.000000184 -0.000012390 17 16 0.000758677 0.000000003 0.000194225 18 1 -0.000024215 -0.000043333 0.000165277 19 1 -0.000024222 0.000043278 0.000165305 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683479 RMS 0.000603603 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 = 0.005837046 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 12.45502 # 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 -0.709366 0.711676 -0.313522 2 6 0 -0.709324 -0.711608 -0.313769 3 6 0 -1.895929 -1.411925 -0.126012 4 6 0 -3.085681 -0.697515 0.086008 5 6 0 -3.085723 0.697304 0.086245 6 6 0 -1.896013 1.411858 -0.125528 7 6 0 0.647972 1.326538 -0.409773 8 6 0 0.648051 -1.326356 -0.410241 9 1 0 -1.902553 -2.500137 -0.122722 10 1 0 -4.013358 -1.241965 0.259136 11 1 0 -4.013433 1.241639 0.259557 12 1 0 -1.902703 2.500068 -0.121865 13 1 0 0.882073 1.663549 -1.438369 14 1 0 0.882169 -1.662988 -1.438956 15 8 0 2.948664 0.000193 -0.592767 16 8 0 1.749489 -0.000230 1.588516 17 16 0 1.705824 0.000025 0.144027 18 1 0 0.740854 2.242659 0.204257 19 1 0 0.740988 -2.242688 0.203465 --------------------------------------------------------------------- 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 2.450614 3.748485 4.275834 3.818698 8 C 2.450614 1.493214 2.561238 3.818698 4.275835 9 H 3.431595 2.158502 1.088237 2.166288 3.415726 10 H 3.880852 3.395017 2.158873 1.089488 2.156655 11 H 3.395017 3.880852 3.416707 2.156655 1.089488 12 H 2.158502 3.431595 3.912002 3.415726 2.166288 13 H 2.168875 3.072236 4.347197 4.862244 4.359069 14 H 3.072232 2.168875 3.082966 4.359069 4.862240 15 O 3.737027 3.737027 5.067743 6.112352 6.112352 16 O 3.189127 3.189123 4.268672 5.111028 5.111032 17 S 2.559090 2.559089 3.878034 4.842360 4.842361 18 H 2.171437 3.331524 4.518593 4.827108 4.128527 19 H 3.331526 2.171438 2.784251 4.128529 4.827112 6 7 8 9 10 6 C 0.000000 7 C 2.561238 0.000000 8 C 3.748485 2.652894 0.000000 9 H 3.912002 4.607713 2.822412 0.000000 10 H 3.416707 5.364014 4.709980 2.486827 0.000000 11 H 2.158873 4.709980 5.364015 4.313101 2.483603 12 H 1.088237 2.822412 4.607714 5.000205 4.313101 13 H 3.082964 1.107424 3.170385 5.178933 5.940436 14 H 4.347191 3.170383 1.107424 3.191859 5.198746 15 O 5.067742 2.661928 2.661929 5.477855 7.123092 16 O 4.268680 2.639473 2.639471 4.745027 6.043142 17 S 3.878037 1.784764 1.784764 4.397994 5.853617 18 H 2.784251 1.106769 3.622718 5.439542 5.894755 19 H 4.518597 3.622718 1.106769 2.676002 4.858842 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 5.198744 3.191853 0.000000 14 H 5.940431 5.178926 3.326537 0.000000 15 O 7.123092 5.477854 2.784348 2.784351 0.000000 16 O 6.043149 4.745040 3.561264 3.561263 2.489180 17 S 5.853619 4.397998 2.439232 2.439233 1.444824 18 H 4.858841 2.676006 1.747435 4.239598 3.246279 19 H 5.894760 5.439548 4.239600 1.747435 3.246280 16 17 18 19 16 O 0.000000 17 S 1.445149 0.000000 18 H 2.822068 2.442172 0.000000 19 H 2.822066 2.442172 4.485347 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925837 0.7034187 0.6267530 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5303008352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.964490984723E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-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 -0.000160430 0.000000133 0.000770563 2 6 -0.000160439 -0.000000426 0.000770540 3 6 -0.000308003 0.000034934 -0.000138298 4 6 -0.000476694 -0.000011502 -0.001163924 5 6 -0.000476671 0.000011873 -0.001163834 6 6 -0.000307973 -0.000034912 -0.000138179 7 6 -0.000168779 0.000115041 0.001251203 8 6 -0.000168776 -0.000115513 0.001251228 9 1 -0.000025324 0.000002977 -0.000012853 10 1 -0.000040463 0.000004010 -0.000169903 11 1 -0.000040461 -0.000003952 -0.000169890 12 1 -0.000025319 -0.000002975 -0.000012835 13 1 -0.000028000 0.000079723 0.000141104 14 1 -0.000027993 -0.000079782 0.000141087 15 8 -0.000839461 0.000000249 -0.001829272 16 8 0.002586145 0.000000173 -0.000036618 17 16 0.000715870 0.000000000 0.000189297 18 1 -0.000023611 -0.000043703 0.000160278 19 1 -0.000023617 0.000043650 0.000160304 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586145 RMS 0.000582037 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 = 0.006107022 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 12.69934 # 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 -0.710610 0.711588 -0.306802 2 6 0 -0.710568 -0.711522 -0.307049 3 6 0 -1.898548 -1.411793 -0.127249 4 6 0 -3.089888 -0.697528 0.075831 5 6 0 -3.089930 0.697320 0.076069 6 6 0 -1.898632 1.411727 -0.126764 7 6 0 0.646421 1.327497 -0.398765 8 6 0 0.646499 -1.327318 -0.399232 9 1 0 -1.905145 -2.500014 -0.124082 10 1 0 -4.018877 -1.241997 0.241695 11 1 0 -4.018952 1.241677 0.242117 12 1 0 -1.905295 2.499946 -0.123224 13 1 0 0.879454 1.672442 -1.425102 14 1 0 0.879550 -1.671887 -1.425691 15 8 0 2.943354 0.000194 -0.604958 16 8 0 1.766485 -0.000229 1.588568 17 16 0 1.708030 0.000025 0.144597 18 1 0 0.738442 2.239387 0.221886 19 1 0 0.738576 -2.239422 0.221096 --------------------------------------------------------------------- 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 2.823520 2.430862 1.403820 7 C 1.493095 2.451006 3.748906 4.276210 3.818758 8 C 2.451006 1.493095 2.560932 3.818758 4.276210 9 H 3.431427 2.158517 1.088245 2.166227 3.415658 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 3.911747 3.415659 2.166227 13 H 2.168441 3.075955 4.349048 4.860580 4.354353 14 H 3.075951 2.168441 3.077569 4.354353 4.860576 15 O 3.734492 3.734492 5.066155 6.111489 6.111489 16 O 3.199236 3.199233 4.285908 5.134098 5.134101 17 S 2.561231 2.561230 3.882593 4.848848 4.848849 18 H 2.171044 3.329755 4.517380 4.827309 4.129851 19 H 3.329757 2.171044 2.785809 4.129852 4.827313 6 7 8 9 10 6 C 0.000000 7 C 2.560932 0.000000 8 C 3.748906 2.654815 0.000000 9 H 3.911747 4.608229 2.821668 0.000000 10 H 3.416643 5.364466 4.709968 2.486818 0.000000 11 H 2.158876 4.709968 5.364466 4.313066 2.483674 12 H 1.088245 2.821668 4.608230 4.999960 4.313066 13 H 3.077566 1.107546 3.178873 5.182281 5.938503 14 H 4.349043 3.178872 1.107546 3.183474 5.192261 15 O 5.066154 2.660854 2.660856 5.476333 7.122676 16 O 4.285915 2.639487 2.639485 4.760564 6.068482 17 S 3.882595 1.784499 1.784499 4.401979 5.860845 18 H 2.785810 1.106896 3.621550 5.437846 5.895126 19 H 4.517384 3.621551 1.106896 2.678865 4.860930 11 12 13 14 15 11 H 0.000000 12 H 2.486818 0.000000 13 H 5.192260 3.183469 0.000000 14 H 5.938498 5.182274 3.344328 0.000000 15 O 7.122676 5.476332 2.780059 2.780062 0.000000 16 O 6.068488 4.760575 3.559053 3.559052 2.489292 17 S 5.860847 4.401982 2.438743 2.438744 1.444942 18 H 4.860929 2.678868 1.747535 4.246467 3.249506 19 H 5.895131 5.437850 4.246468 1.747535 3.249506 16 17 18 19 16 O 0.000000 17 S 1.445154 0.000000 18 H 2.817902 2.441478 0.000000 19 H 2.817900 2.441478 4.478809 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946582 0.7019901 0.6253657 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4496817382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.967441932166E-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=1.22D-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 -0.000154521 0.000000599 0.000739502 2 6 -0.000154529 -0.000000880 0.000739482 3 6 -0.000290386 0.000034154 -0.000136113 4 6 -0.000443966 -0.000011441 -0.001121446 5 6 -0.000443947 0.000011801 -0.001121366 6 6 -0.000290361 -0.000034130 -0.000136010 7 6 -0.000162063 0.000110671 0.001214899 8 6 -0.000162061 -0.000111125 0.001214919 9 1 -0.000023840 0.000002915 -0.000012629 10 1 -0.000036778 0.000003974 -0.000163430 11 1 -0.000036777 -0.000003918 -0.000163418 12 1 -0.000023837 -0.000002913 -0.000012613 13 1 -0.000026718 0.000077112 0.000138640 14 1 -0.000026711 -0.000077169 0.000138623 15 8 -0.000842445 0.000000240 -0.001754224 16 8 0.002490154 0.000000163 -0.000059518 17 16 0.000674785 -0.000000002 0.000184196 18 1 -0.000022997 -0.000044033 0.000155242 19 1 -0.000023003 0.000043982 0.000155266 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490154 RMS 0.000560879 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 = 0.006395355 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 12.94366 # 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 -0.711848 0.711501 -0.300114 2 6 0 -0.711806 -0.711438 -0.300361 3 6 0 -1.901105 -1.411663 -0.128511 4 6 0 -3.093957 -0.697541 0.065663 5 6 0 -3.093999 0.697337 0.065902 6 6 0 -1.901189 1.411597 -0.128025 7 6 0 0.644873 1.328449 -0.387682 8 6 0 0.644951 -1.328275 -0.388148 9 1 0 -1.907674 -2.499893 -0.125468 10 1 0 -4.024195 -1.242029 0.224295 11 1 0 -4.024269 1.241714 0.224719 12 1 0 -1.907823 2.499825 -0.124608 13 1 0 0.876883 1.681406 -1.411654 14 1 0 0.876980 -1.680856 -1.412246 15 8 0 2.937833 0.000196 -0.617093 16 8 0 1.783457 -0.000228 1.588473 17 16 0 1.710176 0.000025 0.145171 18 1 0 0.736011 2.235997 0.239654 19 1 0 0.736145 -2.236039 0.238866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422939 0.000000 3 C 2.439592 1.390784 0.000000 4 C 2.791709 2.410147 1.403770 0.000000 5 C 2.410147 2.791709 2.430776 1.394878 0.000000 6 C 1.390784 2.439592 2.823260 2.430776 1.403770 7 C 1.492978 2.451396 3.749318 4.276565 3.818796 8 C 2.451396 1.492978 2.560618 3.818796 4.276565 9 H 3.431261 2.158531 1.088254 2.166165 3.415592 10 H 3.881098 3.395395 2.158879 1.089483 2.156732 11 H 3.395395 3.881098 3.416579 2.156732 1.089483 12 H 2.158531 3.431261 3.911496 3.415592 2.166165 13 H 2.168018 3.079709 4.350948 4.858953 4.349651 14 H 3.079706 2.168018 3.072164 4.349651 4.858950 15 O 3.731837 3.731838 5.064324 6.110277 6.110277 16 O 3.209341 3.209338 4.303043 5.156973 5.156976 17 S 2.563333 2.563333 3.887044 4.855164 4.855165 18 H 2.170653 3.327937 4.516121 4.827481 4.131179 19 H 3.327939 2.170653 2.787408 4.131181 4.827485 6 7 8 9 10 6 C 0.000000 7 C 2.560618 0.000000 8 C 3.749318 2.656724 0.000000 9 H 3.911496 4.608736 2.820919 0.000000 10 H 3.416579 5.364891 4.709930 2.486809 0.000000 11 H 2.158879 4.709930 5.364892 4.313031 2.483744 12 H 1.088254 2.820919 4.608737 4.999718 4.313031 13 H 3.072163 1.107667 3.187402 5.185681 5.936612 14 H 4.350944 3.187401 1.107667 3.175045 5.185783 15 O 5.064324 2.659803 2.659804 5.474585 7.121860 16 O 4.303049 2.639497 2.639496 4.776020 6.093593 17 S 3.887046 1.784240 1.784240 4.405867 5.867875 18 H 2.787409 1.107023 3.620284 5.436087 5.895461 19 H 4.516125 3.620285 1.107023 2.681815 4.863034 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 5.185782 3.175040 0.000000 14 H 5.936608 5.185676 3.362262 0.000000 15 O 7.121860 5.474584 2.775844 2.775846 0.000000 16 O 6.093598 4.776030 3.556758 3.556758 2.489399 17 S 5.867877 4.405870 2.438262 2.438262 1.445057 18 H 4.863033 2.681818 1.747637 4.253279 3.252821 19 H 5.895465 5.436091 4.253281 1.747637 3.252821 16 17 18 19 16 O 0.000000 17 S 1.445161 0.000000 18 H 2.813744 2.440798 0.000000 19 H 2.813743 2.440798 4.472036 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966509 0.7006008 0.6240171 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3711596509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.970286787835E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-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 -0.000148650 0.000001072 0.000709244 2 6 -0.000148657 -0.000001340 0.000709228 3 6 -0.000273354 0.000033384 -0.000133733 4 6 -0.000412696 -0.000011370 -0.001079749 5 6 -0.000412679 0.000011718 -0.001079680 6 6 -0.000273334 -0.000033359 -0.000133645 7 6 -0.000155443 0.000106295 0.001178665 8 6 -0.000155440 -0.000106734 0.001178678 9 1 -0.000022408 0.000002854 -0.000012386 10 1 -0.000033274 0.000003939 -0.000157095 11 1 -0.000033273 -0.000003885 -0.000157085 12 1 -0.000022405 -0.000002851 -0.000012371 13 1 -0.000025490 0.000074465 0.000136135 14 1 -0.000025484 -0.000074520 0.000136118 15 8 -0.000843603 0.000000232 -0.001680573 16 8 0.002395564 0.000000153 -0.000081085 17 16 0.000635381 -0.000000004 0.000178962 18 1 -0.000022375 -0.000044323 0.000150173 19 1 -0.000022380 0.000044273 0.000150196 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395564 RMS 0.000540128 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 = 0.006703151 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 13.18797 # 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 -0.713079 0.711415 -0.293457 2 6 0 -0.713037 -0.711354 -0.293704 3 6 0 -1.903600 -1.411535 -0.129796 4 6 0 -3.097888 -0.697555 0.055505 5 6 0 -3.097929 0.697354 0.055744 6 6 0 -1.903684 1.411469 -0.129310 7 6 0 0.643328 1.329394 -0.376525 8 6 0 0.643406 -1.329224 -0.376992 9 1 0 -1.910137 -2.499774 -0.126878 10 1 0 -4.029312 -1.242060 0.206937 11 1 0 -4.029386 1.241751 0.207362 12 1 0 -1.910286 2.499706 -0.126016 13 1 0 0.874359 1.690437 -1.398025 14 1 0 0.874457 -1.689893 -1.398620 15 8 0 2.932104 0.000198 -0.629171 16 8 0 1.800403 -0.000227 1.588230 17 16 0 1.712263 0.000025 0.145748 18 1 0 0.733563 2.232487 0.257556 19 1 0 0.733695 -2.232535 0.256771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422769 0.000000 3 C 2.439475 1.390884 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 1.390884 2.439475 2.823004 2.430692 1.403719 7 C 1.492863 2.451783 3.749721 4.276900 3.818814 8 C 2.451783 1.492863 2.560297 3.818814 4.276900 9 H 3.431097 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 3.431097 3.911248 3.415527 2.166104 13 H 2.167607 3.083497 4.352895 4.857366 4.344967 14 H 3.083495 2.167606 3.066756 4.344967 4.857363 15 O 3.729061 3.729061 5.062252 6.108718 6.108718 16 O 3.219436 3.219434 4.320074 5.179649 5.179651 17 S 2.565397 2.565397 3.891386 4.861308 4.861308 18 H 2.170264 3.326069 4.514816 4.827627 4.132516 19 H 3.326071 2.170265 2.789050 4.132517 4.827630 6 7 8 9 10 6 C 0.000000 7 C 2.560297 0.000000 8 C 3.749721 2.658619 0.000000 9 H 3.911248 4.609234 2.820165 0.000000 10 H 3.416514 5.365293 4.709869 2.486800 0.000000 11 H 2.158880 4.709869 5.365293 4.312996 2.483811 12 H 1.088262 2.820165 4.609234 4.999480 4.312996 13 H 3.066755 1.107786 3.195967 5.189133 5.934764 14 H 4.352891 3.195966 1.107786 3.166575 5.179316 15 O 5.062251 2.658776 2.658777 5.472609 7.120645 16 O 4.320079 2.639503 2.639502 4.791391 6.118471 17 S 3.891388 1.783988 1.783988 4.409660 5.874708 18 H 2.789051 1.107148 3.618918 5.434264 5.895762 19 H 4.514819 3.618918 1.107148 2.684856 4.865158 11 12 13 14 15 11 H 0.000000 12 H 2.486800 0.000000 13 H 5.179315 3.166571 0.000000 14 H 5.934761 5.189128 3.380331 0.000000 15 O 7.120645 5.472609 2.771707 2.771709 0.000000 16 O 6.118475 4.791400 3.554381 3.554380 2.489501 17 S 5.874710 4.409662 2.437789 2.437789 1.445168 18 H 4.865157 2.684859 1.747739 4.260028 3.256222 19 H 5.895765 5.434268 4.260029 1.747739 3.256223 16 17 18 19 16 O 0.000000 17 S 1.445172 0.000000 18 H 2.809600 2.440132 0.000000 19 H 2.809598 2.440132 4.465021 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985637 0.6992507 0.6227069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2947383204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.973027490860E-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 -0.000142838 0.000001567 0.000679773 2 6 -0.000142844 -0.000001823 0.000679757 3 6 -0.000256883 0.000032621 -0.000131183 4 6 -0.000382860 -0.000011264 -0.001038830 5 6 -0.000382845 0.000011600 -0.001038768 6 6 -0.000256866 -0.000032595 -0.000131107 7 6 -0.000148925 0.000101928 0.001142528 8 6 -0.000148922 -0.000102351 0.001142537 9 1 -0.000021025 0.000002794 -0.000012123 10 1 -0.000029950 0.000003904 -0.000150896 11 1 -0.000029949 -0.000003852 -0.000150887 12 1 -0.000021023 -0.000002791 -0.000012111 13 1 -0.000024318 0.000071786 0.000133594 14 1 -0.000024312 -0.000071840 0.000133577 15 8 -0.000843019 0.000000224 -0.001608337 16 8 0.002302424 0.000000145 -0.000101313 17 16 0.000597654 -0.000000005 0.000173614 18 1 -0.000021747 -0.000044570 0.000145077 19 1 -0.000021751 0.000044522 0.000145100 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302424 RMS 0.000519784 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 = 0.007031743 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 13.43229 # 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 -0.714303 0.711330 -0.286830 2 6 0 -0.714261 -0.711271 -0.287078 3 6 0 -1.906031 -1.411409 -0.131104 4 6 0 -3.101680 -0.697569 0.045357 5 6 0 -3.101722 0.697371 0.045597 6 6 0 -1.906115 1.411343 -0.130617 7 6 0 0.641788 1.330332 -0.365296 8 6 0 0.641866 -1.330166 -0.365763 9 1 0 -1.912536 -2.499656 -0.128310 10 1 0 -4.034230 -1.242090 0.189620 11 1 0 -4.034304 1.241787 0.190047 12 1 0 -1.912684 2.499589 -0.127447 13 1 0 0.871882 1.699532 -1.384216 14 1 0 0.871980 -1.698994 -1.384813 15 8 0 2.926166 0.000199 -0.641189 16 8 0 1.817317 -0.000226 1.587837 17 16 0 1.714291 0.000025 0.146327 18 1 0 0.731097 2.228854 0.275589 19 1 0 0.731229 -2.228908 0.274806 --------------------------------------------------------------------- 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 2.822751 2.430608 1.403668 7 C 1.492750 2.452168 3.750115 4.277215 3.818813 8 C 2.452168 1.492750 2.559969 3.818814 4.277216 9 H 3.430936 2.158562 1.088271 2.166043 3.415464 10 H 3.881336 3.395763 2.158880 1.089478 2.156809 11 H 3.395763 3.881336 3.416450 2.156809 1.089478 12 H 2.158562 3.430936 3.911005 3.415464 2.166043 13 H 2.167206 3.087318 4.354887 4.855819 4.340302 14 H 3.087316 2.167206 3.061346 4.340302 4.855816 15 O 3.726162 3.726163 5.059936 6.106812 6.106812 16 O 3.229518 3.229516 4.336994 5.202122 5.202124 17 S 2.567421 2.567420 3.895619 4.867280 4.867281 18 H 2.169879 3.324152 4.513464 4.827747 4.133864 19 H 3.324154 2.169879 2.790736 4.133865 4.827749 6 7 8 9 10 6 C 0.000000 7 C 2.559969 0.000000 8 C 3.750116 2.660497 0.000000 9 H 3.911005 4.609722 2.819407 0.000000 10 H 3.416450 5.365671 4.709785 2.486793 0.000000 11 H 2.158880 4.709785 5.365671 4.312963 2.483876 12 H 1.088271 2.819407 4.609722 4.999245 4.312963 13 H 3.061344 1.107904 3.204563 5.192636 5.932962 14 H 4.354884 3.204562 1.107904 3.158067 5.172862 15 O 5.059935 2.657772 2.657773 5.470407 7.119033 16 O 4.336999 2.639504 2.639503 4.806674 6.143113 17 S 3.895620 1.783743 1.783743 4.413355 5.881345 18 H 2.790737 1.107272 3.617446 5.432378 5.896031 19 H 4.513466 3.617446 1.107272 2.687991 4.867306 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 5.172861 3.158063 0.000000 14 H 5.932959 5.192632 3.398527 0.000000 15 O 7.119033 5.470406 2.767653 2.767655 0.000000 16 O 6.143117 4.806681 3.551919 3.551918 2.489599 17 S 5.881346 4.413357 2.437323 2.437323 1.445276 18 H 4.867305 2.687994 1.747843 4.266705 3.259710 19 H 5.896034 5.432381 4.266706 1.747843 3.259711 16 17 18 19 16 O 0.000000 17 S 1.445186 0.000000 18 H 2.805471 2.439479 0.000000 19 H 2.805470 2.439479 4.457762 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003981 0.6979397 0.6214350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2204200918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.975665972634E-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 -0.000137072 0.000002043 0.000651073 2 6 -0.000137077 -0.000002288 0.000651058 3 6 -0.000241026 0.000031876 -0.000128471 4 6 -0.000354390 -0.000011178 -0.000998687 5 6 -0.000354379 0.000011503 -0.000998633 6 6 -0.000241012 -0.000031849 -0.000128409 7 6 -0.000142509 0.000097574 0.001106513 8 6 -0.000142506 -0.000097981 0.001106516 9 1 -0.000019696 0.000002734 -0.000011847 10 1 -0.000026790 0.000003870 -0.000144834 11 1 -0.000026789 -0.000003820 -0.000144827 12 1 -0.000019693 -0.000002732 -0.000011837 13 1 -0.000023195 0.000069081 0.000131016 14 1 -0.000023189 -0.000069132 0.000130999 15 8 -0.000840720 0.000000216 -0.001537556 16 8 0.002210783 0.000000137 -0.000120214 17 16 0.000561492 -0.000000007 0.000168195 18 1 -0.000021113 -0.000044773 0.000139962 19 1 -0.000021118 0.000044726 0.000139984 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210783 RMS 0.000499844 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 = 0.007383253 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 13.67660 # 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 -0.715517 0.711245 -0.280235 2 6 0 -0.715475 -0.711189 -0.280482 3 6 0 -1.908398 -1.411285 -0.132435 4 6 0 -3.105335 -0.697584 0.035219 5 6 0 -3.105377 0.697389 0.035460 6 6 0 -1.908482 1.411219 -0.131947 7 6 0 0.640251 1.331260 -0.353997 8 6 0 0.640330 -1.331098 -0.354464 9 1 0 -1.914868 -2.499541 -0.129764 10 1 0 -4.038950 -1.242119 0.172345 11 1 0 -4.039024 1.241821 0.172773 12 1 0 -1.915016 2.499473 -0.128900 13 1 0 0.869451 1.708687 -1.370226 14 1 0 0.869550 -1.708154 -1.370826 15 8 0 2.920019 0.000201 -0.653145 16 8 0 1.834198 -0.000225 1.587293 17 16 0 1.716260 0.000025 0.146910 18 1 0 0.728615 2.225097 0.293747 19 1 0 0.728747 -2.225157 0.292966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422434 0.000000 3 C 2.439250 1.391085 0.000000 4 C 2.792050 2.410660 1.403615 0.000000 5 C 2.410660 2.792050 2.430525 1.394974 0.000000 6 C 1.391085 2.439250 2.822503 2.430525 1.403615 7 C 1.492638 2.452549 3.750500 4.277513 3.818796 8 C 2.452549 1.492638 2.559637 3.818796 4.277513 9 H 3.430776 2.158578 1.088279 2.165983 3.415402 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 3.430776 3.910765 3.415402 2.165983 13 H 2.166817 3.091170 4.356925 4.854312 4.335658 14 H 3.091168 2.166817 3.055935 4.335658 4.854310 15 O 3.723140 3.723140 5.057375 6.104560 6.104560 16 O 3.239583 3.239582 4.353800 5.224388 5.224390 17 S 2.569403 2.569402 3.899740 4.873081 4.873082 18 H 2.169497 3.322184 4.512065 4.827843 4.135226 19 H 3.322185 2.169498 2.792470 4.135226 4.827845 6 7 8 9 10 6 C 0.000000 7 C 2.559637 0.000000 8 C 3.750501 2.662357 0.000000 9 H 3.910765 4.610200 2.818649 0.000000 10 H 3.416385 5.366026 4.709682 2.486786 0.000000 11 H 2.158879 4.709682 5.366027 4.312929 2.483940 12 H 1.088279 2.818649 4.610200 4.999014 4.312929 13 H 3.055934 1.108019 3.213186 5.196187 5.931204 14 H 4.356922 3.213185 1.108019 3.149525 5.166424 15 O 5.057375 2.656793 2.656793 5.467977 7.117025 16 O 4.353804 2.639501 2.639500 4.821862 6.167515 17 S 3.899742 1.783505 1.783505 4.416952 5.887785 18 H 2.792470 1.107395 3.615866 5.430429 5.896269 19 H 4.512068 3.615867 1.107395 2.691223 4.869481 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 5.166424 3.149522 0.000000 14 H 5.931201 5.196183 3.416842 0.000000 15 O 7.117025 5.467976 2.763686 2.763688 0.000000 16 O 6.167518 4.821868 3.549371 3.549371 2.489692 17 S 5.887786 4.416954 2.436866 2.436866 1.445380 18 H 4.869481 2.691225 1.747947 4.273304 3.263283 19 H 5.896272 5.430431 4.273305 1.747947 3.263284 16 17 18 19 16 O 0.000000 17 S 1.445203 0.000000 18 H 2.801363 2.438842 0.000000 19 H 2.801362 2.438842 4.450254 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021560 0.6966677 0.6202012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1482078603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.978204154146E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-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 -0.000131375 0.000002518 0.000623129 2 6 -0.000131378 -0.000002751 0.000623115 3 6 -0.000225752 0.000031144 -0.000125619 4 6 -0.000327267 -0.000011087 -0.000959318 5 6 -0.000327259 0.000011400 -0.000959271 6 6 -0.000225739 -0.000031117 -0.000125566 7 6 -0.000136204 0.000093244 0.001070643 8 6 -0.000136200 -0.000093637 0.001070642 9 1 -0.000018417 0.000002676 -0.000011559 10 1 -0.000023793 0.000003837 -0.000138905 11 1 -0.000023793 -0.000003789 -0.000138899 12 1 -0.000018415 -0.000002673 -0.000011550 13 1 -0.000022121 0.000066351 0.000128402 14 1 -0.000022116 -0.000066400 0.000128386 15 8 -0.000836788 0.000000207 -0.001468244 16 8 0.002120673 0.000000130 -0.000137792 17 16 0.000526899 -0.000000007 0.000162722 18 1 -0.000020474 -0.000044931 0.000134832 19 1 -0.000020479 0.000044885 0.000134852 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120673 RMS 0.000480306 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 = 0.007759127 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 13.92092 # 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 -0.716722 0.711161 -0.273670 2 6 0 -0.716680 -0.711108 -0.273917 3 6 0 -1.910700 -1.411163 -0.133786 4 6 0 -3.108853 -0.697599 0.025092 5 6 0 -3.108894 0.697408 0.025333 6 6 0 -1.910784 1.411097 -0.133298 7 6 0 0.638720 1.332177 -0.342628 8 6 0 0.638799 -1.332020 -0.343095 9 1 0 -1.917133 -2.499427 -0.131239 10 1 0 -4.043473 -1.242147 0.155112 11 1 0 -4.043547 1.241855 0.155541 12 1 0 -1.917281 2.499360 -0.130373 13 1 0 0.867065 1.717897 -1.356055 14 1 0 0.867165 -1.717370 -1.356658 15 8 0 2.913666 0.000203 -0.665035 16 8 0 1.851042 -0.000224 1.586596 17 16 0 1.718170 0.000025 0.147494 18 1 0 0.726117 2.221213 0.312026 19 1 0 0.726249 -2.221280 0.311246 --------------------------------------------------------------------- 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 1.492528 2.452926 3.750876 4.277793 3.818762 8 C 2.452926 1.492528 2.559300 3.818762 4.277794 9 H 3.430620 2.158594 1.088287 2.165922 3.415342 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 3.415342 2.165922 13 H 2.166439 3.095051 4.359007 4.852846 4.331038 14 H 3.095049 2.166439 3.050527 4.331038 4.852845 15 O 3.719993 3.719993 5.054571 6.101962 6.101961 16 O 3.249627 3.249625 4.370488 5.246445 5.246447 17 S 2.571342 2.571341 3.903751 4.878710 4.878711 18 H 2.169120 3.320165 4.510621 4.827918 4.136603 19 H 3.320166 2.169120 2.794252 4.136604 4.827919 6 7 8 9 10 6 C 0.000000 7 C 2.559300 0.000000 8 C 3.750876 2.664197 0.000000 9 H 3.910530 4.610668 2.817891 0.000000 10 H 3.416321 5.366361 4.709560 2.486780 0.000000 11 H 2.158877 4.709560 5.366361 4.312896 2.484002 12 H 1.088287 2.817891 4.610669 4.998788 4.312896 13 H 3.050526 1.108132 3.221830 5.199785 5.929492 14 H 4.359004 3.221829 1.108132 3.140952 5.160006 15 O 5.054570 2.655839 2.655839 5.465318 7.114623 16 O 4.370492 2.639493 2.639493 4.836953 6.191674 17 S 3.903752 1.783273 1.783273 4.420450 5.894030 18 H 2.794252 1.107517 3.614176 5.428415 5.896480 19 H 4.510623 3.614176 1.107517 2.694555 4.871687 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.160005 3.140950 0.000000 14 H 5.929490 5.199782 3.435267 0.000000 15 O 7.114623 5.465318 2.759811 2.759812 0.000000 16 O 6.191677 4.836958 3.546738 3.546738 2.489781 17 S 5.894031 4.420452 2.436417 2.436417 1.445480 18 H 4.871686 2.694557 1.748052 4.279817 3.266941 19 H 5.896482 5.428418 4.279818 1.748052 3.266941 16 17 18 19 16 O 0.000000 17 S 1.445223 0.000000 18 H 2.797279 2.438220 0.000000 19 H 2.797278 2.438220 4.442492 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038390 0.6954346 0.6190052 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0781038898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.980643943475E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-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 -0.000125756 0.000002996 0.000595926 2 6 -0.000125759 -0.000003218 0.000595915 3 6 -0.000211051 0.000030426 -0.000122638 4 6 -0.000301459 -0.000010985 -0.000920720 5 6 -0.000301451 0.000011287 -0.000920680 6 6 -0.000211041 -0.000030399 -0.000122594 7 6 -0.000130010 0.000088947 0.001034939 8 6 -0.000130006 -0.000089325 0.001034936 9 1 -0.000017189 0.000002619 -0.000011258 10 1 -0.000020956 0.000003804 -0.000133109 11 1 -0.000020955 -0.000003759 -0.000133104 12 1 -0.000017188 -0.000002616 -0.000011251 13 1 -0.000021096 0.000063601 0.000125756 14 1 -0.000021091 -0.000063649 0.000125739 15 8 -0.000831284 0.000000199 -0.001400412 16 8 0.002032129 0.000000124 -0.000154057 17 16 0.000493833 -0.000000009 0.000157209 18 1 -0.000019833 -0.000045042 0.000129691 19 1 -0.000019838 0.000044998 0.000129711 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032129 RMS 0.000461167 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 = 0.008161267 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 14.16523 # 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 -0.717917 0.711079 -0.267134 2 6 0 -0.717875 -0.711028 -0.267382 3 6 0 -1.912936 -1.411043 -0.135159 4 6 0 -3.112233 -0.697615 0.014977 5 6 0 -3.112275 0.697426 0.015218 6 6 0 -1.913020 1.410978 -0.134670 7 6 0 0.637194 1.333083 -0.331192 8 6 0 0.637273 -1.332930 -0.331659 9 1 0 -1.919331 -2.499316 -0.132733 10 1 0 -4.047802 -1.242174 0.137922 11 1 0 -4.047875 1.241888 0.138351 12 1 0 -1.919478 2.499249 -0.131867 13 1 0 0.864725 1.727158 -1.341705 14 1 0 0.864825 -1.726637 -1.342310 15 8 0 2.907106 0.000204 -0.676857 16 8 0 1.867846 -0.000223 1.585746 17 16 0 1.720021 0.000025 0.148080 18 1 0 0.723605 2.217200 0.330420 19 1 0 0.723737 -2.217273 0.329643 --------------------------------------------------------------------- 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 2.410987 1.403508 0.000000 5 C 2.410987 2.792267 2.430364 1.395041 0.000000 6 C 1.391286 2.439035 2.822021 2.430364 1.403508 7 C 1.492421 2.453299 3.751243 4.278057 3.818714 8 C 2.453299 1.492421 2.558961 3.818714 4.278057 9 H 3.430465 2.158611 1.088294 2.165863 3.415284 10 H 3.881675 3.396292 2.158874 1.089472 2.156923 11 H 3.396292 3.881675 3.416257 2.156923 1.089472 12 H 2.158611 3.430465 3.910299 3.415284 2.165863 13 H 2.166073 3.098958 4.361131 4.851423 4.326443 14 H 3.098957 2.166073 3.045123 4.326443 4.851421 15 O 3.716720 3.716720 5.051521 6.099019 6.099018 16 O 3.259645 3.259644 4.387054 5.268288 5.268289 17 S 2.573236 2.573236 3.907649 4.884168 4.884169 18 H 2.168746 3.318094 4.509131 4.827971 4.137999 19 H 3.318095 2.168746 2.796085 4.138000 4.827973 6 7 8 9 10 6 C 0.000000 7 C 2.558961 0.000000 8 C 3.751243 2.666013 0.000000 9 H 3.910299 4.611127 2.817135 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 2.817135 4.611127 4.998565 4.312864 13 H 3.045122 1.108243 3.230490 5.203428 5.927828 14 H 4.361129 3.230490 1.108243 3.132353 5.153610 15 O 5.051521 2.654910 2.654911 5.462432 7.111828 16 O 4.387056 2.639481 2.639480 4.851942 6.215587 17 S 3.907650 1.783048 1.783048 4.423849 5.900080 18 H 2.796086 1.107637 3.612371 5.426338 5.896664 19 H 4.509133 3.612371 1.107637 2.697989 4.873926 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 5.153609 3.132350 0.000000 14 H 5.927826 5.203425 3.453795 0.000000 15 O 7.111828 5.462431 2.756032 2.756033 0.000000 16 O 6.215589 4.851946 3.544018 3.544018 2.489866 17 S 5.900080 4.423851 2.435977 2.435977 1.445576 18 H 4.873926 2.697991 1.748158 4.286236 3.270680 19 H 5.896666 5.426340 4.286236 1.748158 3.270680 16 17 18 19 16 O 0.000000 17 S 1.445245 0.000000 18 H 2.793223 2.437613 0.000000 19 H 2.793222 2.437613 4.434473 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054489 0.6942402 0.6178470 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0101100933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.982987232890E-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=1.25D-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 -0.000120220 0.000003469 0.000569455 2 6 -0.000120223 -0.000003680 0.000569445 3 6 -0.000196926 0.000029724 -0.000119540 4 6 -0.000276925 -0.000010882 -0.000882891 5 6 -0.000276919 0.000011172 -0.000882856 6 6 -0.000196918 -0.000029696 -0.000119504 7 6 -0.000123932 0.000084691 0.000999423 8 6 -0.000123928 -0.000085054 0.000999417 9 1 -0.000016011 0.000002563 -0.000010948 10 1 -0.000018272 0.000003773 -0.000127443 11 1 -0.000018272 -0.000003729 -0.000127439 12 1 -0.000016010 -0.000002560 -0.000010943 13 1 -0.000020117 0.000060835 0.000123077 14 1 -0.000020113 -0.000060882 0.000123060 15 8 -0.000824264 0.000000190 -0.001334072 16 8 0.001945174 0.000000117 -0.000169021 17 16 0.000462258 -0.000000009 0.000151672 18 1 -0.000019189 -0.000045105 0.000124545 19 1 -0.000019193 0.000045063 0.000124564 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945174 RMS 0.000442424 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 = 0.008588994 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 14.40955 # 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 -0.719101 0.710998 -0.260629 2 6 0 -0.719059 -0.710949 -0.260876 3 6 0 -1.915106 -1.410926 -0.136551 4 6 0 -3.115477 -0.697630 0.004874 5 6 0 -3.115518 0.697445 0.005115 6 6 0 -1.915189 1.410861 -0.136062 7 6 0 0.635674 1.333977 -0.319689 8 6 0 0.635752 -1.333827 -0.320156 9 1 0 -1.921460 -2.499207 -0.134247 10 1 0 -4.051935 -1.242200 0.120773 11 1 0 -4.052009 1.241920 0.121203 12 1 0 -1.921608 2.499141 -0.133380 13 1 0 0.862428 1.736467 -1.327174 14 1 0 0.862530 -1.735951 -1.327782 15 8 0 2.900340 0.000206 -0.688610 16 8 0 1.884606 -0.000222 1.584740 17 16 0 1.721813 0.000025 0.148668 18 1 0 0.721080 2.213056 0.348926 19 1 0 0.721211 -2.213136 0.348151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421946 0.000000 3 C 2.438931 1.391386 0.000000 4 C 2.792372 2.411145 1.403453 0.000000 5 C 2.411145 2.792372 2.430285 1.395075 0.000000 6 C 1.391386 2.438931 2.821787 2.430285 1.403453 7 C 1.492315 2.453666 3.751601 4.278305 3.818653 8 C 2.453666 1.492315 2.558620 3.818653 4.278306 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 3.910073 3.415228 2.165804 13 H 2.165719 3.102892 4.363297 4.850042 4.321877 14 H 3.102890 2.165719 3.039726 4.321876 4.850041 15 O 3.713319 3.713320 5.048226 6.095731 6.095731 16 O 3.269634 3.269633 4.403492 5.289913 5.289915 17 S 2.575086 2.575085 3.911434 4.889455 4.889455 18 H 2.168377 3.315971 4.507595 4.828006 4.139416 19 H 3.315972 2.168377 2.797972 4.139417 4.828007 6 7 8 9 10 6 C 0.000000 7 C 2.558620 0.000000 8 C 3.751601 2.667804 0.000000 9 H 3.910073 4.611575 2.816382 0.000000 10 H 3.416194 5.366970 4.709270 2.486770 0.000000 11 H 2.158871 4.709270 5.366971 4.312832 2.484120 12 H 1.088302 2.816382 4.611575 4.998348 4.312832 13 H 3.039725 1.108351 3.239163 5.207115 5.926211 14 H 4.363295 3.239162 1.108351 3.123730 5.147239 15 O 5.048225 2.654008 2.654008 5.459317 7.108643 16 O 4.403494 2.639464 2.639464 4.866825 6.239249 17 S 3.911434 1.782830 1.782830 4.427148 5.905935 18 H 2.797972 1.107755 3.610448 5.424196 5.896824 19 H 4.507597 3.610448 1.107755 2.701529 4.876202 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.147238 3.123728 0.000000 14 H 5.926209 5.207113 3.472418 0.000000 15 O 7.108642 5.459316 2.752353 2.752354 0.000000 16 O 6.239251 4.866828 3.541212 3.541212 2.489947 17 S 5.905936 4.427149 2.435546 2.435546 1.445669 18 H 4.876202 2.701530 1.748264 4.292554 3.274501 19 H 5.896825 5.424198 4.292554 1.748264 3.274501 16 17 18 19 16 O 0.000000 17 S 1.445271 0.000000 18 H 2.789199 2.437023 0.000000 19 H 2.789199 2.437023 4.426193 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069875 0.6930844 0.6167263 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9442306346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.985235896158E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-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 -0.000114777 0.000003929 0.000543708 2 6 -0.000114779 -0.000004130 0.000543700 3 6 -0.000183364 0.000029037 -0.000116339 4 6 -0.000253634 -0.000010769 -0.000845831 5 6 -0.000253630 0.000011047 -0.000845801 6 6 -0.000183358 -0.000029009 -0.000116311 7 6 -0.000117995 0.000080529 0.000964109 8 6 -0.000117992 -0.000080879 0.000964101 9 1 -0.000014885 0.000002505 -0.000010629 10 1 -0.000015738 0.000003741 -0.000121905 11 1 -0.000015738 -0.000003699 -0.000121902 12 1 -0.000014885 -0.000002502 -0.000010624 13 1 -0.000019182 0.000058046 0.000120339 14 1 -0.000019178 -0.000058091 0.000120323 15 8 -0.000815767 0.000000182 -0.001269249 16 8 0.001859846 0.000000113 -0.000182640 17 16 0.000432143 -0.000000010 0.000146110 18 1 -0.000018541 -0.000045118 0.000119412 19 1 -0.000018545 0.000045077 0.000119430 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859846 RMS 0.000424073 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 = 0.009041644 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 14.65387 # 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 -0.720272 0.710918 -0.254151 2 6 0 -0.720230 -0.710871 -0.254399 3 6 0 -1.917209 -1.410811 -0.137963 4 6 0 -3.118583 -0.697646 -0.005218 5 6 0 -3.118625 0.697464 -0.004976 6 6 0 -1.917292 1.410747 -0.137473 7 6 0 0.634160 1.334856 -0.308122 8 6 0 0.634238 -1.334711 -0.308589 9 1 0 -1.923521 -2.499100 -0.135779 10 1 0 -4.055876 -1.242225 0.103667 11 1 0 -4.055949 1.241951 0.104097 12 1 0 -1.923669 2.499035 -0.134911 13 1 0 0.860176 1.745817 -1.312464 14 1 0 0.860278 -1.745307 -1.313075 15 8 0 2.893369 0.000208 -0.700290 16 8 0 1.901320 -0.000221 1.583579 17 16 0 1.723546 0.000025 0.149256 18 1 0 0.718543 2.208781 0.367537 19 1 0 0.718674 -2.208867 0.366764 --------------------------------------------------------------------- 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 2.821558 2.430208 1.403399 7 C 1.492212 2.454029 3.751949 4.278539 3.818580 8 C 2.454029 1.492212 2.558277 3.818580 4.278539 9 H 3.430166 2.158644 1.088309 2.165746 3.415173 10 H 3.881888 3.396627 2.158866 1.089467 2.156998 11 H 3.396627 3.881888 3.416131 2.156998 1.089467 12 H 2.158644 3.430166 3.909852 3.415173 2.165746 13 H 2.165377 3.106848 4.365503 4.848704 4.317340 14 H 3.106847 2.165377 3.034338 4.317339 4.848703 15 O 3.709791 3.709791 5.044684 6.092101 6.092101 16 O 3.279591 3.279590 4.419800 5.311318 5.311319 17 S 2.576888 2.576888 3.915105 4.894571 4.894571 18 H 2.168013 3.313796 4.506014 4.828022 4.140857 19 H 3.313796 2.168013 2.799914 4.140858 4.828024 6 7 8 9 10 6 C 0.000000 7 C 2.558277 0.000000 8 C 3.751949 2.669567 0.000000 9 H 3.909852 4.612012 2.815635 0.000000 10 H 3.416131 5.367248 4.709105 2.486766 0.000000 11 H 2.158866 4.709105 5.367248 4.312801 2.484176 12 H 1.088309 2.815635 4.612012 4.998135 4.312801 13 H 3.034337 1.108457 3.247841 5.210843 5.924642 14 H 4.365502 3.247840 1.108457 3.115087 5.140896 15 O 5.044684 2.653132 2.653132 5.455973 7.105068 16 O 4.419802 2.639443 2.639443 4.881598 6.262658 17 S 3.915105 1.782620 1.782620 4.430346 5.911597 18 H 2.799914 1.107872 3.608405 5.421990 5.896961 19 H 4.506015 3.608405 1.107872 2.705176 4.878518 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 5.140896 3.115086 0.000000 14 H 5.924641 5.210841 3.491124 0.000000 15 O 7.105067 5.455973 2.748779 2.748779 0.000000 16 O 6.262660 4.881601 3.538319 3.538319 2.490024 17 S 5.911597 4.430347 2.435124 2.435124 1.445757 18 H 4.878518 2.705177 1.748371 4.298762 3.278402 19 H 5.896962 5.421992 4.298763 1.748371 3.278402 16 17 18 19 16 O 0.000000 17 S 1.445298 0.000000 18 H 2.785213 2.436449 0.000000 19 H 2.785212 2.436449 4.417648 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084562 0.6919671 0.6156431 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8804618908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.987391784821E-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=4.03D-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 -0.000109440 0.000004405 0.000518659 2 6 -0.000109441 -0.000004596 0.000518651 3 6 -0.000170368 0.000028368 -0.000113037 4 6 -0.000231551 -0.000010653 -0.000809525 5 6 -0.000231548 0.000010921 -0.000809501 6 6 -0.000170363 -0.000028340 -0.000113014 7 6 -0.000112146 0.000076376 0.000929017 8 6 -0.000112143 -0.000076711 0.000929007 9 1 -0.000013806 0.000002453 -0.000010303 10 1 -0.000013347 0.000003710 -0.000116497 11 1 -0.000013347 -0.000003669 -0.000116494 12 1 -0.000013806 -0.000002450 -0.000010299 13 1 -0.000018291 0.000055260 0.000117595 14 1 -0.000018288 -0.000055304 0.000117579 15 8 -0.000805890 0.000000174 -0.001205915 16 8 0.001776129 0.000000108 -0.000195056 17 16 0.000403439 -0.000000011 0.000140574 18 1 -0.000017894 -0.000045080 0.000114270 19 1 -0.000017898 0.000045041 0.000114288 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776129 RMS 0.000406106 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 = 0.009535278 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 14.89818 # 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 -0.721431 0.710839 -0.247703 2 6 0 -0.721389 -0.710795 -0.247950 3 6 0 -1.919243 -1.410699 -0.139394 4 6 0 -3.121554 -0.697662 -0.015297 5 6 0 -3.121595 0.697483 -0.015055 6 6 0 -1.919326 1.410635 -0.138904 7 6 0 0.632651 1.335720 -0.296491 8 6 0 0.632730 -1.335580 -0.296958 9 1 0 -1.925513 -2.498996 -0.137328 10 1 0 -4.059624 -1.242249 0.086602 11 1 0 -4.059697 1.241981 0.087033 12 1 0 -1.925660 2.498931 -0.136460 13 1 0 0.857966 1.755205 -1.297576 14 1 0 0.858068 -1.754701 -1.298190 15 8 0 2.886194 0.000210 -0.711896 16 8 0 1.917983 -0.000221 1.582261 17 16 0 1.725220 0.000024 0.149845 18 1 0 0.715994 2.204371 0.386249 19 1 0 0.716125 -2.204465 0.385477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421634 0.000000 3 C 2.438731 1.391583 0.000000 4 C 2.792575 2.411450 1.403344 0.000000 5 C 2.411450 2.792575 2.430133 1.395145 0.000000 6 C 1.391583 2.438731 2.821335 2.430133 1.403344 7 C 1.492111 2.454385 3.752288 4.278758 3.818497 8 C 2.454385 1.492111 2.557936 3.818497 4.278758 9 H 3.430020 2.158661 1.088317 2.165690 3.415120 10 H 3.881990 3.396790 2.158861 1.089466 2.157034 11 H 3.396790 3.881990 3.416069 2.157034 1.089466 12 H 2.158661 3.430020 3.909637 3.415120 2.165690 13 H 2.165047 3.110826 4.367749 4.847409 4.312834 14 H 3.110825 2.165047 3.028961 4.312834 4.847408 15 O 3.706134 3.706134 5.040897 6.088128 6.088128 16 O 3.289511 3.289510 4.435972 5.332499 5.332500 17 S 2.578643 2.578643 3.918661 4.899515 4.899515 18 H 2.167654 3.311567 4.504388 4.828023 4.142324 19 H 3.311567 2.167654 2.801913 4.142324 4.828024 6 7 8 9 10 6 C 0.000000 7 C 2.557936 0.000000 8 C 3.752288 2.671300 0.000000 9 H 3.909637 4.612439 2.814894 0.000000 10 H 3.416069 5.367508 4.708929 2.486762 0.000000 11 H 2.158861 4.708929 5.367508 4.312770 2.484230 12 H 1.088317 2.814894 4.612439 4.997927 4.312770 13 H 3.028960 1.108560 3.256520 5.214610 5.923122 14 H 4.367747 3.256519 1.108560 3.106429 5.134584 15 O 5.040897 2.652283 2.652283 5.452401 7.101105 16 O 4.435974 2.639418 2.639418 4.896257 6.285811 17 S 3.918662 1.782416 1.782416 4.433444 5.917065 18 H 2.801913 1.107987 3.606239 5.419720 5.897077 19 H 4.504389 3.606239 1.107987 2.708934 4.880877 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 5.134584 3.106428 0.000000 14 H 5.923121 5.214609 3.509906 0.000000 15 O 7.101104 5.452401 2.745313 2.745313 0.000000 16 O 6.285812 4.896259 3.535339 3.535339 2.490098 17 S 5.917065 4.433444 2.434711 2.434711 1.445842 18 H 4.880877 2.708935 1.748477 4.304855 3.282380 19 H 5.897078 5.419721 4.304855 1.748477 3.282380 16 17 18 19 16 O 0.000000 17 S 1.445328 0.000000 18 H 2.781267 2.435892 0.000000 19 H 2.781267 2.435891 4.408836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098569 0.6908882 0.6145971 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8188074620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.989456718053E-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= 37 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 -0.000104207 0.000004867 0.000494298 2 6 -0.000104208 -0.000005049 0.000494292 3 6 -0.000157924 0.000027717 -0.000109644 4 6 -0.000210640 -0.000010535 -0.000773975 5 6 -0.000210637 0.000010792 -0.000773954 6 6 -0.000157919 -0.000027689 -0.000109628 7 6 -0.000106428 0.000072293 0.000894161 8 6 -0.000106425 -0.000072616 0.000894149 9 1 -0.000012775 0.000002401 -0.000009970 10 1 -0.000011095 0.000003680 -0.000111214 11 1 -0.000011095 -0.000003641 -0.000111212 12 1 -0.000012775 -0.000002398 -0.000009967 13 1 -0.000017444 0.000052467 0.000114823 14 1 -0.000017440 -0.000052510 0.000114807 15 8 -0.000794658 0.000000166 -0.001144087 16 8 0.001694055 0.000000104 -0.000206225 17 16 0.000376111 -0.000000011 0.000135055 18 1 -0.000017246 -0.000044992 0.000109137 19 1 -0.000017250 0.000044955 0.000109155 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694055 RMS 0.000388520 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 = 0.010065863 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.14250 # 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 -0.722576 0.710762 -0.241281 2 6 0 -0.722534 -0.710720 -0.241529 3 6 0 -1.921208 -1.410590 -0.140843 4 6 0 -3.124388 -0.697677 -0.025363 5 6 0 -3.124429 0.697503 -0.025121 6 6 0 -1.921291 1.410527 -0.140352 7 6 0 0.631150 1.336569 -0.284799 8 6 0 0.631229 -1.336432 -0.285267 9 1 0 -1.927435 -2.498895 -0.138894 10 1 0 -4.063181 -1.242273 0.069580 11 1 0 -4.063254 1.242010 0.070011 12 1 0 -1.927582 2.498830 -0.138025 13 1 0 0.855798 1.764627 -1.282511 14 1 0 0.855901 -1.764128 -1.283128 15 8 0 2.878816 0.000211 -0.723424 16 8 0 1.934594 -0.000220 1.580785 17 16 0 1.726834 0.000024 0.150434 18 1 0 0.713436 2.199827 0.405055 19 1 0 0.713565 -2.199926 0.404286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421483 0.000000 3 C 2.438636 1.391681 0.000000 4 C 2.792673 2.411597 1.403290 0.000000 5 C 2.411597 2.792673 2.430059 1.395180 0.000000 6 C 1.391681 2.438636 2.821117 2.430059 1.403290 7 C 1.492013 2.454735 3.752618 4.278964 3.818404 8 C 2.454735 1.492013 2.557595 3.818404 4.278964 9 H 3.429878 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 3.429878 3.909426 3.415069 2.165634 13 H 2.164730 3.114822 4.370031 4.846157 4.308363 14 H 3.114822 2.164729 3.023597 4.308363 4.846157 15 O 3.702346 3.702346 5.036863 6.083814 6.083814 16 O 3.299390 3.299389 4.452006 5.353452 5.353453 17 S 2.580349 2.580349 3.922103 4.904289 4.904289 18 H 2.167301 3.309285 4.502718 4.828010 4.143819 19 H 3.309285 2.167301 2.803970 4.143819 4.828011 6 7 8 9 10 6 C 0.000000 7 C 2.557595 0.000000 8 C 3.752618 2.673001 0.000000 9 H 3.909426 4.612854 2.814161 0.000000 10 H 3.416008 5.367751 4.708743 2.486759 0.000000 11 H 2.158855 4.708743 5.367751 4.312741 2.484283 12 H 1.088324 2.814161 4.612854 4.997724 4.312741 13 H 3.023597 1.108661 3.265194 5.218415 5.921651 14 H 4.370030 3.265194 1.108661 3.097759 5.128306 15 O 5.036863 2.651461 2.651461 5.448601 7.096756 16 O 4.452007 2.639389 2.639389 4.910798 6.308704 17 S 3.922103 1.782218 1.782218 4.436439 5.922340 18 H 2.803971 1.108099 3.603946 5.417385 5.897174 19 H 4.502718 3.603946 1.108099 2.712805 4.883281 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.128306 3.097758 0.000000 14 H 5.921650 5.218414 3.528754 0.000000 15 O 7.096756 5.448600 2.741959 2.741960 0.000000 16 O 6.308705 4.910800 3.532272 3.532272 2.490167 17 S 5.922341 4.436440 2.434308 2.434308 1.445922 18 H 4.883281 2.712806 1.748584 4.310822 3.286433 19 H 5.897175 5.417386 4.310823 1.748584 3.286433 16 17 18 19 16 O 0.000000 17 S 1.445360 0.000000 18 H 2.777368 2.435352 0.000000 19 H 2.777368 2.435352 4.399753 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111912 0.6898475 0.6135881 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7592679893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.991432504696E-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=4.08D-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= 37 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 -0.000099089 0.000005325 0.000470612 2 6 -0.000099090 -0.000005498 0.000470606 3 6 -0.000146024 0.000027083 -0.000106172 4 6 -0.000190869 -0.000010411 -0.000739169 5 6 -0.000190867 0.000010657 -0.000739152 6 6 -0.000146021 -0.000027055 -0.000106160 7 6 -0.000100834 0.000068285 0.000859551 8 6 -0.000100830 -0.000068595 0.000859538 9 1 -0.000011791 0.000002350 -0.000009632 10 1 -0.000008977 0.000003650 -0.000106055 11 1 -0.000008977 -0.000003614 -0.000106054 12 1 -0.000011791 -0.000002347 -0.000009630 13 1 -0.000016637 0.000049673 0.000112021 14 1 -0.000016633 -0.000049714 0.000112006 15 8 -0.000782131 0.000000157 -0.001083758 16 8 0.001613626 0.000000100 -0.000216175 17 16 0.000350135 -0.000000011 0.000129572 18 1 -0.000016599 -0.000044852 0.000104018 19 1 -0.000016602 0.000044816 0.000104035 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613626 RMS 0.000371308 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 = 0.010637063 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.38681 # 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 -0.723708 0.710687 -0.234888 2 6 0 -0.723666 -0.710647 -0.235135 3 6 0 -1.923105 -1.410484 -0.142309 4 6 0 -3.127086 -0.697693 -0.035416 5 6 0 -3.127127 0.697522 -0.035173 6 6 0 -1.923188 1.410421 -0.141818 7 6 0 0.629655 1.337399 -0.273048 8 6 0 0.629734 -1.337267 -0.273515 9 1 0 -1.929287 -2.498796 -0.140476 10 1 0 -4.066549 -1.242295 0.052600 11 1 0 -4.066622 1.242038 0.053032 12 1 0 -1.929434 2.498731 -0.139607 13 1 0 0.853671 1.774076 -1.267269 14 1 0 0.853775 -1.773583 -1.267889 15 8 0 2.871235 0.000213 -0.734874 16 8 0 1.951148 -0.000219 1.579150 17 16 0 1.728389 0.000024 0.151024 18 1 0 0.710868 2.195145 0.423950 19 1 0 0.710997 -2.195252 0.423183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421334 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 2.820905 2.429987 1.403235 7 C 1.491917 2.455079 3.752938 4.279156 3.818304 8 C 2.455079 1.491917 2.557256 3.818304 4.279156 9 H 3.429740 2.158693 1.088331 2.165579 3.415019 10 H 3.882187 3.397103 2.158849 1.089462 2.157106 11 H 3.397103 3.882187 3.415947 2.157106 1.089462 12 H 2.158693 3.429740 3.909222 3.415019 2.165579 13 H 2.164424 3.118837 4.372350 4.844950 4.303927 14 H 3.118836 2.164424 3.018250 4.303927 4.844949 15 O 3.698428 3.698429 5.032583 6.079159 6.079159 16 O 3.309225 3.309225 4.467897 5.374175 5.374176 17 S 2.582005 2.582005 3.925428 4.908891 4.908891 18 H 2.166954 3.306949 4.501003 4.827983 4.145344 19 H 3.306949 2.166954 2.806089 4.145344 4.827984 6 7 8 9 10 6 C 0.000000 7 C 2.557256 0.000000 8 C 3.752938 2.674666 0.000000 9 H 3.909222 4.613258 2.813439 0.000000 10 H 3.415947 5.367979 4.708550 2.486757 0.000000 11 H 2.158849 4.708550 5.367979 4.312712 2.484333 12 H 1.088331 2.813439 4.613259 4.997527 4.312712 13 H 3.018250 1.108758 3.273858 5.222255 5.920229 14 H 4.372349 3.273858 1.108758 3.089082 5.122064 15 O 5.032583 2.650666 2.650666 5.444572 7.092023 16 O 4.467898 2.639356 2.639356 4.925218 6.331333 17 S 3.925428 1.782028 1.782028 4.439332 5.927424 18 H 2.806089 1.108210 3.601524 5.414986 5.897254 19 H 4.501003 3.601524 1.108210 2.716791 4.885735 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.122064 3.089081 0.000000 14 H 5.920228 5.222254 3.547659 0.000000 15 O 7.092022 5.444572 2.738722 2.738722 0.000000 16 O 6.331334 4.925220 3.529118 3.529118 2.490234 17 S 5.927424 4.439333 2.433916 2.433916 1.445998 18 H 4.885734 2.716791 1.748689 4.316659 3.290560 19 H 5.897255 5.414987 4.316659 1.748689 3.290560 16 17 18 19 16 O 0.000000 17 S 1.445394 0.000000 18 H 2.773518 2.434829 0.000000 19 H 2.773518 2.434829 4.390397 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124607 0.6888449 0.6126162 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7018436406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.993320913976E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-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= 37 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 -0.000094100 0.000005798 0.000447586 2 6 -0.000094101 -0.000005963 0.000447579 3 6 -0.000134644 0.000026467 -0.000102626 4 6 -0.000172213 -0.000010264 -0.000705092 5 6 -0.000172213 0.000010499 -0.000705085 6 6 -0.000134642 -0.000026440 -0.000102627 7 6 -0.000095356 0.000064348 0.000825204 8 6 -0.000095353 -0.000064644 0.000825188 9 1 -0.000010854 0.000002301 -0.000009287 10 1 -0.000006987 0.000003621 -0.000101018 11 1 -0.000006988 -0.000003586 -0.000101020 12 1 -0.000010854 -0.000002299 -0.000009289 13 1 -0.000015869 0.000046882 0.000109191 14 1 -0.000015867 -0.000046920 0.000109175 15 8 -0.000768377 0.000000153 -0.001024909 16 8 0.001534845 0.000000090 -0.000224943 17 16 0.000325479 -0.000000009 0.000124127 18 1 -0.000015952 -0.000044659 0.000098915 19 1 -0.000015953 0.000044623 0.000098930 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534845 RMS 0.000354462 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 = 0.011254484 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 15.63113 # 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 -0.724824 0.710613 -0.228520 2 6 0 -0.724782 -0.710576 -0.228768 3 6 0 -1.924931 -1.410381 -0.143791 4 6 0 -3.129649 -0.697709 -0.045455 5 6 0 -3.129690 0.697541 -0.045213 6 6 0 -1.925014 1.410318 -0.143301 7 6 0 0.628168 1.338212 -0.261238 8 6 0 0.628247 -1.338083 -0.261705 9 1 0 -1.931068 -2.498700 -0.142073 10 1 0 -4.069727 -1.242317 0.035662 11 1 0 -4.069800 1.242065 0.036093 12 1 0 -1.931215 2.498636 -0.141204 13 1 0 0.851586 1.783549 -1.251851 14 1 0 0.851690 -1.783061 -1.252475 15 8 0 2.863454 0.000215 -0.746242 16 8 0 1.967643 -0.000218 1.577355 17 16 0 1.729886 0.000024 0.151613 18 1 0 0.708292 2.190326 0.442929 19 1 0 0.708421 -2.190439 0.442164 --------------------------------------------------------------------- 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 2.820699 2.429917 1.403182 7 C 1.491824 2.455414 3.753248 4.279337 3.818197 8 C 2.455414 1.491824 2.556921 3.818197 4.279337 9 H 3.429605 2.158710 1.088337 2.165525 3.414972 10 H 3.882281 3.397253 2.158842 1.089460 2.157141 11 H 3.397253 3.882281 3.415888 2.157141 1.089460 12 H 2.158710 3.429605 3.909023 3.414972 2.165525 13 H 2.164131 3.122866 4.374703 4.843786 4.299529 14 H 3.122866 2.164131 3.012921 4.299529 4.843785 15 O 3.694379 3.694379 5.028056 6.074165 6.074165 16 O 3.319013 3.319013 4.483641 5.394664 5.394664 17 S 2.583609 2.583609 3.928637 4.913323 4.913323 18 H 2.166614 3.304559 4.499244 4.827945 4.146902 19 H 3.304560 2.166614 2.808269 4.146902 4.827946 6 7 8 9 10 6 C 0.000000 7 C 2.556921 0.000000 8 C 3.753248 2.676295 0.000000 9 H 3.909023 4.613651 2.812727 0.000000 10 H 3.415888 5.368193 4.708350 2.486755 0.000000 11 H 2.158842 4.708350 5.368193 4.312684 2.484382 12 H 1.088337 2.812727 4.613651 4.997335 4.312684 13 H 3.012920 1.108853 3.282508 5.226129 5.918857 14 H 4.374702 3.282507 1.108853 3.080401 5.115862 15 O 5.028056 2.649899 2.649899 5.440315 7.086907 16 O 4.483642 2.639320 2.639320 4.939513 6.353697 17 S 3.928637 1.781845 1.781845 4.442123 5.932315 18 H 2.808269 1.108319 3.598970 5.412523 5.897319 19 H 4.499244 3.598971 1.108319 2.720893 4.888239 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.115862 3.080400 0.000000 14 H 5.918856 5.226127 3.566610 0.000000 15 O 7.086907 5.440315 2.735605 2.735605 0.000000 16 O 6.353698 4.939515 3.525878 3.525878 2.490297 17 S 5.932315 4.442123 2.433533 2.433533 1.446070 18 H 4.888239 2.720894 1.748795 4.322356 3.294759 19 H 5.897319 5.412524 4.322356 1.748795 3.294759 16 17 18 19 16 O 0.000000 17 S 1.445431 0.000000 18 H 2.769724 2.434325 0.000000 19 H 2.769724 2.434325 4.380765 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136673 0.6878804 0.6116810 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6465350216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.995123681647E-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= 34 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 -0.000089212 0.000006212 0.000425189 2 6 -0.000089211 -0.000006365 0.000425189 3 6 -0.000123850 0.000025874 -0.000099011 4 6 -0.000154603 -0.000010168 -0.000671757 5 6 -0.000154602 0.000010392 -0.000671741 6 6 -0.000123847 -0.000025847 -0.000099009 7 6 -0.000090012 0.000060514 0.000791128 8 6 -0.000090008 -0.000060796 0.000791112 9 1 -0.000009962 0.000002254 -0.000008943 10 1 -0.000005125 0.000003594 -0.000096102 11 1 -0.000005124 -0.000003560 -0.000096099 12 1 -0.000009961 -0.000002251 -0.000008939 13 1 -0.000015139 0.000044090 0.000106328 14 1 -0.000015135 -0.000044132 0.000106315 15 8 -0.000753442 0.000000143 -0.000967539 16 8 0.001457711 0.000000092 -0.000232513 17 16 0.000302132 -0.000000013 0.000118708 18 1 -0.000015303 -0.000044409 0.000093832 19 1 -0.000015308 0.000044377 0.000093851 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457711 RMS 0.000337978 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 = 0.011919245 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 15.87544 # 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 -0.725925 0.710542 -0.222179 2 6 0 -0.725883 -0.710507 -0.222426 3 6 0 -1.926686 -1.410281 -0.145290 4 6 0 -3.132077 -0.697724 -0.055481 5 6 0 -3.132118 0.697560 -0.055238 6 6 0 -1.926769 1.410218 -0.144799 7 6 0 0.626689 1.339004 -0.249372 8 6 0 0.626767 -1.338880 -0.249839 9 1 0 -1.932778 -2.498607 -0.143684 10 1 0 -4.072717 -1.242337 0.018764 11 1 0 -4.072790 1.242091 0.019196 12 1 0 -1.932925 2.498543 -0.142814 13 1 0 0.849540 1.793040 -1.236260 14 1 0 0.849645 -1.792557 -1.236886 15 8 0 2.855472 0.000216 -0.757526 16 8 0 1.984076 -0.000217 1.575401 17 16 0 1.731323 0.000024 0.152202 18 1 0 0.705710 2.185368 0.461986 19 1 0 0.705838 -2.185488 0.461222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421048 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 2.820499 2.429849 1.403128 7 C 1.491733 2.455742 3.753548 4.279506 3.818084 8 C 2.455742 1.491733 2.556590 3.818084 4.279506 9 H 3.429473 2.158726 1.088344 2.165473 3.414926 10 H 3.882372 3.397399 2.158835 1.089459 2.157175 11 H 3.397399 3.882372 3.415830 2.157175 1.089459 12 H 2.158726 3.429473 3.908830 3.414926 2.165473 13 H 2.163851 3.126909 4.377089 4.842666 4.295170 14 H 3.126908 2.163851 3.007612 4.295170 4.842666 15 O 3.690198 3.690198 5.023283 6.068833 6.068832 16 O 3.328750 3.328749 4.499235 5.414916 5.414916 17 S 2.585162 2.585162 3.931729 4.917585 4.917585 18 H 2.166280 3.302115 4.497441 4.827898 4.148495 19 H 3.302116 2.166280 2.810514 4.148495 4.827898 6 7 8 9 10 6 C 0.000000 7 C 2.556590 0.000000 8 C 3.753548 2.677884 0.000000 9 H 3.908830 4.614032 2.812029 0.000000 10 H 3.415830 5.368392 4.708145 2.486754 0.000000 11 H 2.158835 4.708145 5.368392 4.312656 2.484428 12 H 1.088344 2.812029 4.614032 4.997150 4.312656 13 H 3.007612 1.108945 3.291136 5.230032 5.917534 14 H 4.377088 3.291135 1.108945 3.071721 5.109702 15 O 5.023283 2.649160 2.649160 5.435830 7.081410 16 O 4.499236 2.639282 2.639281 4.953680 6.375792 17 S 3.931729 1.781669 1.781669 4.444810 5.937015 18 H 2.810514 1.108425 3.596283 5.409997 5.897370 19 H 4.497442 3.596283 1.108425 2.725114 4.890797 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.109702 3.071720 0.000000 14 H 5.917534 5.230031 3.585597 0.000000 15 O 7.081410 5.435830 2.732611 2.732612 0.000000 16 O 6.375793 4.953681 3.522553 3.522553 2.490357 17 S 5.937015 4.444810 2.433161 2.433161 1.446138 18 H 4.890797 2.725115 1.748899 4.327906 3.299026 19 H 5.897370 5.409997 4.327906 1.748899 3.299026 16 17 18 19 16 O 0.000000 17 S 1.445469 0.000000 18 H 2.765989 2.433839 0.000000 19 H 2.765988 2.433839 4.370855 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148124 0.6869538 0.6107826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5933421740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.996842507100E-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= 35 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 -0.000084444 0.000006612 0.000403410 2 6 -0.000084445 -0.000006761 0.000403405 3 6 -0.000113568 0.000025299 -0.000095340 4 6 -0.000138028 -0.000010069 -0.000639125 5 6 -0.000138027 0.000010283 -0.000639114 6 6 -0.000113566 -0.000025273 -0.000095333 7 6 -0.000084790 0.000056777 0.000757329 8 6 -0.000084787 -0.000057049 0.000757319 9 1 -0.000009116 0.000002208 -0.000008592 10 1 -0.000003381 0.000003566 -0.000091299 11 1 -0.000003381 -0.000003534 -0.000091300 12 1 -0.000009116 -0.000002205 -0.000008591 13 1 -0.000014468 0.000041308 0.000103439 14 1 -0.000014465 -0.000041344 0.000103426 15 8 -0.000737352 0.000000131 -0.000911648 16 8 0.001382225 0.000000092 -0.000238877 17 16 0.000280030 -0.000000010 0.000113317 18 1 -0.000014659 -0.000044105 0.000088780 19 1 -0.000014662 0.000044074 0.000088795 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382225 RMS 0.000321845 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 = 0.012637082 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 16.11976 # 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 -0.727009 0.710472 -0.215862 2 6 0 -0.726968 -0.710439 -0.216110 3 6 0 -1.928370 -1.410184 -0.146803 4 6 0 -3.134369 -0.697740 -0.065493 5 6 0 -3.134410 0.697579 -0.065250 6 6 0 -1.928453 1.410122 -0.146312 7 6 0 0.625217 1.339776 -0.237451 8 6 0 0.625296 -1.339656 -0.237919 9 1 0 -1.934416 -2.498516 -0.145308 10 1 0 -4.075521 -1.242357 0.001908 11 1 0 -4.075594 1.242116 0.002340 12 1 0 -1.934563 2.498453 -0.144438 13 1 0 0.847533 1.802544 -1.220496 14 1 0 0.847638 -1.802067 -1.221125 15 8 0 2.847291 0.000218 -0.768724 16 8 0 2.000443 -0.000216 1.573286 17 16 0 1.732701 0.000024 0.152789 18 1 0 0.703121 2.180270 0.481114 19 1 0 0.703250 -2.180396 0.480353 --------------------------------------------------------------------- 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 2.793037 2.412142 1.403076 0.000000 5 C 2.412142 2.793037 2.429783 1.395318 0.000000 6 C 1.392054 2.438282 2.820306 2.429783 1.403076 7 C 1.491645 2.456062 3.753838 4.279664 3.817966 8 C 2.456062 1.491645 2.556264 3.817966 4.279664 9 H 3.429346 2.158741 1.088350 2.165423 3.414882 10 H 3.882460 3.397540 2.158828 1.089457 2.157208 11 H 3.397540 3.882460 3.415774 2.157208 1.089457 12 H 2.158741 3.429346 3.908643 3.414882 2.165423 13 H 2.163583 3.130962 4.379506 4.841590 4.290852 14 H 3.130962 2.163583 3.002326 4.290852 4.841589 15 O 3.685884 3.685884 5.018263 6.063163 6.063163 16 O 3.338431 3.338431 4.514675 5.434927 5.434927 17 S 2.586661 2.586661 3.934703 4.921676 4.921676 18 H 2.165954 3.299617 4.495596 4.827841 4.150125 19 H 3.299617 2.165954 2.812824 4.150125 4.827842 6 7 8 9 10 6 C 0.000000 7 C 2.556264 0.000000 8 C 3.753838 2.679431 0.000000 9 H 3.908643 4.614401 2.811344 0.000000 10 H 3.415774 5.368579 4.707936 2.486753 0.000000 11 H 2.158828 4.707936 5.368579 4.312630 2.484473 12 H 1.088350 2.811344 4.614401 4.996970 4.312630 13 H 3.002326 1.109034 3.299737 5.233964 5.916261 14 H 4.379505 3.299737 1.109034 3.063046 5.103585 15 O 5.018263 2.648449 2.648449 5.431118 7.075535 16 O 4.514676 2.639241 2.639240 4.967714 6.397615 17 S 3.934703 1.781500 1.781500 4.447394 5.941525 18 H 2.812824 1.108528 3.593458 5.407406 5.897409 19 H 4.495597 3.593458 1.108528 2.729456 4.893412 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.103585 3.063045 0.000000 14 H 5.916261 5.233964 3.604611 0.000000 15 O 7.075535 5.431118 2.729745 2.729746 0.000000 16 O 6.397616 4.967715 3.519142 3.519142 2.490414 17 S 5.941525 4.447394 2.432799 2.432799 1.446202 18 H 4.893412 2.729457 1.749002 4.333303 3.303360 19 H 5.897409 5.407407 4.333303 1.749002 3.303360 16 17 18 19 16 O 0.000000 17 S 1.445509 0.000000 18 H 2.762318 2.433372 0.000000 19 H 2.762318 2.433372 4.360666 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158977 0.6860649 0.6099207 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5422653359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.998479050205E-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= 33 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 -0.000079851 0.000007085 0.000382249 2 6 -0.000079851 -0.000007224 0.000382242 3 6 -0.000103731 0.000024745 -0.000091617 4 6 -0.000122501 -0.000009900 -0.000607180 5 6 -0.000122501 0.000010104 -0.000607176 6 6 -0.000103729 -0.000024720 -0.000091624 7 6 -0.000079683 0.000053112 0.000723821 8 6 -0.000079680 -0.000053370 0.000723805 9 1 -0.000008315 0.000002164 -0.000008237 10 1 -0.000001752 0.000003540 -0.000086614 11 1 -0.000001752 -0.000003510 -0.000086616 12 1 -0.000008315 -0.000002162 -0.000008240 13 1 -0.000013810 0.000038544 0.000100523 14 1 -0.000013808 -0.000038579 0.000100510 15 8 -0.000720154 0.000000129 -0.000857207 16 8 0.001308378 0.000000082 -0.000244132 17 16 0.000259089 -0.000000010 0.000107978 18 1 -0.000014016 -0.000043745 0.000083751 19 1 -0.000014018 0.000043715 0.000083765 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308378 RMS 0.000306054 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 = 0.013418574 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 16.36407 # 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 -0.728077 0.710404 -0.209570 2 6 0 -0.728035 -0.710374 -0.209818 3 6 0 -1.929983 -1.410090 -0.148331 4 6 0 -3.136527 -0.697755 -0.075491 5 6 0 -3.136568 0.697597 -0.075248 6 6 0 -1.930066 1.410029 -0.147840 7 6 0 0.623754 1.340525 -0.225477 8 6 0 0.623832 -1.340410 -0.225946 9 1 0 -1.935982 -2.498429 -0.146945 10 1 0 -4.078138 -1.242375 -0.014908 11 1 0 -4.078211 1.242141 -0.014475 12 1 0 -1.936129 2.498366 -0.146075 13 1 0 0.845564 1.812056 -1.204561 14 1 0 0.845670 -1.811585 -1.205194 15 8 0 2.838913 0.000220 -0.779835 16 8 0 2.016742 -0.000215 1.571009 17 16 0 1.734020 0.000024 0.153376 18 1 0 0.700529 2.175031 0.500308 19 1 0 0.700657 -2.175164 0.499548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420778 0.000000 3 C 2.438201 1.392143 0.000000 4 C 2.793120 2.412268 1.403024 0.000000 5 C 2.412268 2.793120 2.429719 1.395352 0.000000 6 C 1.392143 2.438201 2.820119 2.429719 1.403024 7 C 1.491560 2.456372 3.754118 4.279812 3.817846 8 C 2.456372 1.491560 2.555944 3.817846 4.279812 9 H 3.429222 2.158757 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 2.158757 3.429222 3.908462 3.414840 2.165373 13 H 2.163328 3.135025 4.381952 4.840557 4.286577 14 H 3.135024 2.163328 2.997066 4.286577 4.840557 15 O 3.681438 3.681438 5.012997 6.057157 6.057157 16 O 3.348055 3.348055 4.529957 5.454696 5.454696 17 S 2.588106 2.588106 3.937558 4.925597 4.925597 18 H 2.165635 3.297065 4.493709 4.827778 4.151794 19 H 3.297065 2.165635 2.815200 4.151794 4.827779 6 7 8 9 10 6 C 0.000000 7 C 2.555944 0.000000 8 C 3.754118 2.680935 0.000000 9 H 3.908462 4.614757 2.810676 0.000000 10 H 3.415719 5.368752 4.707725 2.486753 0.000000 11 H 2.158820 4.707725 5.368752 4.312605 2.484516 12 H 1.088356 2.810676 4.614757 4.996796 4.312605 13 H 2.997065 1.109119 3.308306 5.237922 5.915037 14 H 4.381951 3.308306 1.109119 3.054379 5.097516 15 O 5.012997 2.647765 2.647766 5.426179 7.069282 16 O 4.529958 2.639198 2.639198 4.981613 6.419163 17 S 3.937558 1.781338 1.781338 4.449873 5.945844 18 H 2.815200 1.108629 3.590494 5.404753 5.897438 19 H 4.493709 3.590494 1.108629 2.733920 4.896085 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.097516 3.054378 0.000000 14 H 5.915037 5.237921 3.623641 0.000000 15 O 7.069282 5.426178 2.727010 2.727010 0.000000 16 O 6.419164 4.981614 3.515647 3.515647 2.490468 17 S 5.945844 4.449874 2.432449 2.432449 1.446261 18 H 4.896085 2.733921 1.749103 4.338538 3.307757 19 H 5.897438 5.404754 4.338538 1.749103 3.307757 16 17 18 19 16 O 0.000000 17 S 1.445550 0.000000 18 H 2.758716 2.432924 0.000000 19 H 2.758716 2.432924 4.350195 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169248 0.6852136 0.6090953 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4933034211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.100003492847 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=1.42D-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= 33 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 -0.000075350 0.000007441 0.000361651 2 6 -0.000075349 -0.000007572 0.000361653 3 6 -0.000094503 0.000024212 -0.000087836 4 6 -0.000107894 -0.000009826 -0.000575932 5 6 -0.000107894 0.000010020 -0.000575918 6 6 -0.000094500 -0.000024188 -0.000087834 7 6 -0.000074712 0.000049586 0.000690595 8 6 -0.000074709 -0.000049832 0.000690581 9 1 -0.000007556 0.000002122 -0.000007885 10 1 -0.000000238 0.000003513 -0.000082048 11 1 -0.000000237 -0.000003485 -0.000082045 12 1 -0.000007555 -0.000002120 -0.000007881 13 1 -0.000013180 0.000035785 0.000097573 14 1 -0.000013177 -0.000035823 0.000097562 15 8 -0.000701904 0.000000114 -0.000804215 16 8 0.001236145 0.000000088 -0.000248274 17 16 0.000239367 -0.000000012 0.000102723 18 1 -0.000013375 -0.000043327 0.000078756 19 1 -0.000013379 0.000043300 0.000078774 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236145 RMS 0.000290598 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 = 0.014261650 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 16.60839 # 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 -0.729128 0.710338 -0.203301 2 6 0 -0.729086 -0.710310 -0.203549 3 6 0 -1.931523 -1.410000 -0.149873 4 6 0 -3.138550 -0.697770 -0.085474 5 6 0 -3.138591 0.697615 -0.085231 6 6 0 -1.931606 1.409939 -0.149381 7 6 0 0.622299 1.341251 -0.213453 8 6 0 0.622378 -1.341140 -0.213922 9 1 0 -1.937476 -2.498345 -0.148594 10 1 0 -4.080571 -1.242393 -0.031684 11 1 0 -4.080644 1.242164 -0.031251 12 1 0 -1.937623 2.498283 -0.147723 13 1 0 0.843632 1.821571 -1.188457 14 1 0 0.843739 -1.821106 -1.189093 15 8 0 2.830338 0.000221 -0.790855 16 8 0 2.032970 -0.000214 1.568570 17 16 0 1.735280 0.000024 0.153961 18 1 0 0.697934 2.169651 0.519561 19 1 0 0.698062 -2.169791 0.518803 --------------------------------------------------------------------- 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 1.402973 0.000000 5 C 2.412388 2.793201 2.429658 1.395385 0.000000 6 C 1.392229 2.438123 2.819939 2.429658 1.402973 7 C 1.491478 2.456673 3.754388 4.279950 3.817722 8 C 2.456673 1.491478 2.555631 3.817722 4.279950 9 H 3.429103 2.158772 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 2.158772 3.429103 3.908288 3.414800 2.165326 13 H 2.163086 3.139093 4.384426 4.839568 4.282345 14 H 3.139093 2.163086 2.991832 4.282345 4.839568 15 O 3.676858 3.676858 5.007484 6.050817 6.050817 16 O 3.357617 3.357617 4.545079 5.474218 5.474219 17 S 2.589495 2.589495 3.940295 4.929347 4.929348 18 H 2.165324 3.294458 4.491780 4.827710 4.153503 19 H 3.294458 2.165324 2.817645 4.153503 4.827710 6 7 8 9 10 6 C 0.000000 7 C 2.555631 0.000000 8 C 3.754388 2.682392 0.000000 9 H 3.908288 4.615101 2.810025 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 2.810025 4.615101 4.996628 4.312580 13 H 2.991832 1.109201 3.316838 5.241903 5.913862 14 H 4.384425 3.316838 1.109201 3.045725 5.091496 15 O 5.007484 2.647110 2.647110 5.421013 7.062655 16 O 4.545079 2.639153 2.639153 4.995372 6.440435 17 S 3.940295 1.781182 1.781182 4.452249 5.949973 18 H 2.817645 1.108728 3.587389 5.402037 5.897459 19 H 4.491780 3.587389 1.108728 2.738507 4.898819 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.091496 3.045725 0.000000 14 H 5.913862 5.241903 3.642677 0.000000 15 O 7.062655 5.421013 2.724409 2.724409 0.000000 16 O 6.440435 4.995373 3.512068 3.512068 2.490519 17 S 5.949973 4.452249 2.432109 2.432109 1.446316 18 H 4.898819 2.738508 1.749203 4.343605 3.312214 19 H 5.897459 5.402037 4.343605 1.749203 3.312214 16 17 18 19 16 O 0.000000 17 S 1.445593 0.000000 18 H 2.755187 2.432495 0.000000 19 H 2.755187 2.432495 4.339443 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178952 0.6843999 0.6083062 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4464567027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.100151171452 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= 33 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 -0.000071009 0.000007858 0.000341642 2 6 -0.000071010 -0.000007984 0.000341634 3 6 -0.000085701 0.000023701 -0.000084029 4 6 -0.000094270 -0.000009688 -0.000545340 5 6 -0.000094270 0.000009873 -0.000545333 6 6 -0.000085701 -0.000023678 -0.000084028 7 6 -0.000069855 0.000046147 0.000657661 8 6 -0.000069852 -0.000046383 0.000657651 9 1 -0.000006839 0.000002082 -0.000007527 10 1 0.000001174 0.000003489 -0.000077578 11 1 0.000001173 -0.000003461 -0.000077580 12 1 -0.000006839 -0.000002079 -0.000007528 13 1 -0.000012584 0.000033053 0.000094599 14 1 -0.000012582 -0.000033085 0.000094588 15 8 -0.000682603 0.000000107 -0.000752658 16 8 0.001165528 0.000000084 -0.000251307 17 16 0.000220719 -0.000000010 0.000097522 18 1 -0.000012738 -0.000042853 0.000073798 19 1 -0.000012740 0.000042827 0.000073811 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165528 RMS 0.000275466 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 = 0.015179138 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 16.85270 # 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 -0.730160 0.710275 -0.197055 2 6 0 -0.730118 -0.710249 -0.197303 3 6 0 -1.932990 -1.409913 -0.151427 4 6 0 -3.140439 -0.697785 -0.095444 5 6 0 -3.140480 0.697633 -0.095201 6 6 0 -1.933073 1.409852 -0.150935 7 6 0 0.620853 1.341954 -0.201380 8 6 0 0.620932 -1.341847 -0.201849 9 1 0 -1.938897 -2.498264 -0.150253 10 1 0 -4.082819 -1.242409 -0.048420 11 1 0 -4.082892 1.242186 -0.047988 12 1 0 -1.939044 2.498203 -0.149382 13 1 0 0.841736 1.831084 -1.172186 14 1 0 0.841844 -1.830625 -1.172825 15 8 0 2.821568 0.000223 -0.801783 16 8 0 2.049123 -0.000213 1.565970 17 16 0 1.736481 0.000024 0.154545 18 1 0 0.695337 2.164130 0.538867 19 1 0 0.695464 -2.164277 0.538112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420524 0.000000 3 C 2.438048 1.392313 0.000000 4 C 2.793278 2.412505 1.402924 0.000000 5 C 2.412505 2.793278 2.429598 1.395418 0.000000 6 C 1.392313 2.438048 2.819765 2.429598 1.402924 7 C 1.491399 2.456965 3.754647 4.280079 3.817597 8 C 2.456965 1.491399 2.555326 3.817597 4.280079 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 3.143167 4.386925 4.838623 4.278160 14 H 3.143166 2.162857 2.986629 4.278160 4.838622 15 O 3.672144 3.672144 5.001726 6.044143 6.044143 16 O 3.367115 3.367115 4.560035 5.493492 5.493492 17 S 2.590829 2.590829 3.942912 4.932928 4.932928 18 H 2.165021 3.291796 4.489810 4.827638 4.155256 19 H 3.291797 2.165021 2.820159 4.155256 4.827638 6 7 8 9 10 6 C 0.000000 7 C 2.555326 0.000000 8 C 3.754647 2.683800 0.000000 9 H 3.908121 4.615431 2.809392 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 2.809392 4.615431 4.996467 4.312557 13 H 2.986629 1.109279 3.325326 5.245905 5.912736 14 H 4.386925 3.325326 1.109279 3.037089 5.085527 15 O 5.001726 2.646483 2.646483 5.415621 7.055654 16 O 4.560036 2.639108 2.639108 5.008990 6.461425 17 S 3.942912 1.781034 1.781034 4.454520 5.953914 18 H 2.820159 1.108823 3.584141 5.399259 5.897473 19 H 4.489810 3.584141 1.108823 2.743219 4.901617 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.085527 3.037089 0.000000 14 H 5.912736 5.245905 3.661709 0.000000 15 O 7.055654 5.415621 2.721945 2.721945 0.000000 16 O 6.461426 5.008990 3.508408 3.508408 2.490567 17 S 5.953914 4.454520 2.431782 2.431782 1.446367 18 H 4.901617 2.743220 1.749301 4.348496 3.316730 19 H 5.897474 5.399259 4.348497 1.749301 3.316730 16 17 18 19 16 O 0.000000 17 S 1.445637 0.000000 18 H 2.751737 2.432085 0.000000 19 H 2.751737 2.432085 4.328407 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188105 0.6836237 0.6075533 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4017246570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.100291093315 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=1.29D-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 -0.000066801 0.000008242 0.000322167 2 6 -0.000066801 -0.000008359 0.000322162 3 6 -0.000077408 0.000023211 -0.000080185 4 6 -0.000081549 -0.000009571 -0.000515403 5 6 -0.000081549 0.000009745 -0.000515396 6 6 -0.000077406 -0.000023188 -0.000080189 7 6 -0.000065124 0.000042838 0.000625024 8 6 -0.000065122 -0.000043060 0.000625012 9 1 -0.000006164 0.000002042 -0.000007168 10 1 0.000002480 0.000003465 -0.000073213 11 1 0.000002480 -0.000003439 -0.000073214 12 1 -0.000006164 -0.000002040 -0.000007168 13 1 -0.000012017 0.000030337 0.000091594 14 1 -0.000012015 -0.000030370 0.000091584 15 8 -0.000662303 0.000000101 -0.000702517 16 8 0.001096498 0.000000079 -0.000253255 17 16 0.000203173 -0.000000010 0.000092397 18 1 -0.000012103 -0.000042320 0.000068876 19 1 -0.000012105 0.000042296 0.000068891 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096498 RMS 0.000260648 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 = 0.016178632 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 17.09702 # 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 -0.731174 0.710214 -0.190830 2 6 0 -0.731132 -0.710190 -0.191078 3 6 0 -1.934384 -1.409830 -0.152992 4 6 0 -3.142195 -0.697799 -0.105399 5 6 0 -3.142236 0.697651 -0.105156 6 6 0 -1.934466 1.409769 -0.152501 7 6 0 0.619416 1.342630 -0.189260 8 6 0 0.619495 -1.342528 -0.189729 9 1 0 -1.940245 -2.498187 -0.151922 10 1 0 -4.084884 -1.242425 -0.065119 11 1 0 -4.084957 1.242208 -0.064686 12 1 0 -1.940392 2.498125 -0.151052 13 1 0 0.839876 1.840589 -1.155750 14 1 0 0.839984 -1.840136 -1.156392 15 8 0 2.812604 0.000225 -0.812617 16 8 0 2.065198 -0.000212 1.563207 17 16 0 1.737623 0.000024 0.155127 18 1 0 0.692740 2.158467 0.558220 19 1 0 0.692867 -2.158621 0.557467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420404 0.000000 3 C 2.437977 1.392394 0.000000 4 C 2.793353 2.412616 1.402876 0.000000 5 C 2.412616 2.793353 2.429541 1.395450 0.000000 6 C 1.392394 2.437977 2.819599 2.429541 1.402876 7 C 1.491324 2.457246 3.754896 4.280198 3.817472 8 C 2.457246 1.491324 2.555029 3.817472 4.280198 9 H 3.428877 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 3.428877 3.907960 3.414725 2.165235 13 H 2.162641 3.147242 4.389449 4.837720 4.274022 14 H 3.147242 2.162641 2.981458 4.274022 4.837720 15 O 3.667297 3.667297 4.995723 6.037136 6.037136 16 O 3.376544 3.376544 4.574824 5.512514 5.512514 17 S 2.592106 2.592106 3.945409 4.936339 4.936339 18 H 2.164727 3.289081 4.487799 4.827563 4.157053 19 H 3.289081 2.164727 2.822744 4.157053 4.827563 6 7 8 9 10 6 C 0.000000 7 C 2.555029 0.000000 8 C 3.754896 2.685158 0.000000 9 H 3.907960 4.615748 2.808780 0.000000 10 H 3.415563 5.369205 4.707093 2.486755 0.000000 11 H 2.158796 4.707093 5.369205 4.312534 2.484633 12 H 1.088373 2.808780 4.615748 4.996312 4.312534 13 H 2.981458 1.109354 3.333766 5.249925 5.911659 14 H 4.389448 3.333766 1.109354 3.028475 5.079612 15 O 4.995723 2.645884 2.645884 5.410004 7.048281 16 O 4.574824 2.639063 2.639063 5.022462 6.482133 17 S 3.945409 1.780893 1.780893 4.456686 5.957665 18 H 2.822744 1.108916 3.580748 5.396419 5.897483 19 H 4.487800 3.580748 1.108916 2.748057 4.904481 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.079612 3.028475 0.000000 14 H 5.911659 5.249925 3.680725 0.000000 15 O 7.048281 5.410004 2.719621 2.719621 0.000000 16 O 6.482133 5.022462 3.504667 3.504667 2.490613 17 S 5.957665 4.456686 2.431466 2.431466 1.446413 18 H 4.904481 2.748057 1.749397 4.353206 3.321299 19 H 5.897484 5.396419 4.353206 1.749397 3.321299 16 17 18 19 16 O 0.000000 17 S 1.445681 0.000000 18 H 2.748370 2.431695 0.000000 19 H 2.748370 2.431695 4.317088 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196722 0.6828847 0.6068366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3591059753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.100423405897 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=7.86D-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 -0.000062736 0.000008616 0.000303212 2 6 -0.000062736 -0.000008726 0.000303208 3 6 -0.000069586 0.000022743 -0.000076316 4 6 -0.000069714 -0.000009451 -0.000486092 5 6 -0.000069714 0.000009616 -0.000486087 6 6 -0.000069585 -0.000022721 -0.000076320 7 6 -0.000060512 0.000039650 0.000592679 8 6 -0.000060510 -0.000039861 0.000592667 9 1 -0.000005529 0.000002005 -0.000006808 10 1 0.000003688 0.000003442 -0.000068947 11 1 0.000003688 -0.000003418 -0.000068948 12 1 -0.000005529 -0.000002003 -0.000006809 13 1 -0.000011479 0.000027646 0.000088561 14 1 -0.000011477 -0.000027677 0.000088551 15 8 -0.000641045 0.000000094 -0.000653760 16 8 0.001029034 0.000000077 -0.000254147 17 16 0.000186689 -0.000000010 0.000087346 18 1 -0.000011472 -0.000041729 0.000063997 19 1 -0.000011474 0.000041706 0.000064012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029034 RMS 0.000246135 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 = 0.017273485 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 17.34133 # 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 -0.732169 0.710155 -0.184627 2 6 0 -0.732127 -0.710134 -0.184874 3 6 0 -1.935704 -1.409750 -0.154569 4 6 0 -3.143816 -0.697812 -0.115339 5 6 0 -3.143857 0.697668 -0.115096 6 6 0 -1.935786 1.409690 -0.154077 7 6 0 0.617988 1.343281 -0.177096 8 6 0 0.618067 -1.343182 -0.177564 9 1 0 -1.941520 -2.498112 -0.153601 10 1 0 -4.086767 -1.242440 -0.081779 11 1 0 -4.086840 1.242228 -0.081346 12 1 0 -1.941667 2.498052 -0.152730 13 1 0 0.838050 1.850081 -1.139151 14 1 0 0.838159 -1.849634 -1.139797 15 8 0 2.803447 0.000226 -0.823355 16 8 0 2.081194 -0.000211 1.560281 17 16 0 1.738706 0.000024 0.155706 18 1 0 0.690144 2.152663 0.577614 19 1 0 0.690270 -2.152824 0.576863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420289 0.000000 3 C 2.437908 1.392472 0.000000 4 C 2.793424 2.412723 1.402829 0.000000 5 C 2.412723 2.793424 2.429486 1.395480 0.000000 6 C 1.392472 2.437908 2.819440 2.429486 1.402829 7 C 1.491251 2.457516 3.755134 4.280309 3.817347 8 C 2.457516 1.491251 2.554742 3.817347 4.280309 9 H 3.428771 2.158814 1.088378 2.165193 3.414690 10 H 3.882851 3.398174 2.158787 1.089450 2.157361 11 H 3.398174 3.882851 3.415514 2.157361 1.089450 12 H 2.158814 3.428771 3.907807 3.414690 2.165193 13 H 2.162438 3.151318 4.391994 4.836860 4.269933 14 H 3.151317 2.162438 2.976321 4.269933 4.836859 15 O 3.662315 3.662315 4.989474 6.029799 6.029799 16 O 3.385902 3.385902 4.589442 5.531282 5.531282 17 S 2.593325 2.593325 3.947786 4.939581 4.939581 18 H 2.164442 3.286312 4.485750 4.827488 4.158896 19 H 3.286312 2.164442 2.825401 4.158896 4.827488 6 7 8 9 10 6 C 0.000000 7 C 2.554742 0.000000 8 C 3.755134 2.686463 0.000000 9 H 3.907807 4.616052 2.808189 0.000000 10 H 3.415514 5.369335 4.706887 2.486756 0.000000 11 H 2.158787 4.706887 5.369335 4.312513 2.484668 12 H 1.088378 2.808189 4.616052 4.996164 4.312513 13 H 2.976321 1.109426 3.342151 5.253961 5.910630 14 H 4.391994 3.342151 1.109426 3.019888 5.073754 15 O 4.989474 2.645312 2.645312 5.404163 7.040540 16 O 4.589442 2.639018 2.639018 5.035785 6.502556 17 S 3.947786 1.780759 1.780759 4.458746 5.961228 18 H 2.825401 1.109005 3.577209 5.393518 5.897490 19 H 4.485750 3.577209 1.109005 2.753020 4.907412 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 5.073754 3.019887 0.000000 14 H 5.910630 5.253961 3.699716 0.000000 15 O 7.040539 5.404163 2.717439 2.717439 0.000000 16 O 6.502556 5.035785 3.500846 3.500846 2.490656 17 S 5.961228 4.458746 2.431162 2.431162 1.446456 18 H 4.907412 2.753021 1.749490 4.357727 3.325920 19 H 5.897491 5.393518 4.357728 1.749490 3.325920 16 17 18 19 16 O 0.000000 17 S 1.445727 0.000000 18 H 2.745090 2.431325 0.000000 19 H 2.745090 2.431325 4.305486 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204816 0.6821830 0.6061558 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3185997983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.100548251326 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 -0.000058825 0.000009001 0.000284755 2 6 -0.000058825 -0.000009104 0.000284750 3 6 -0.000062209 0.000022298 -0.000072422 4 6 -0.000058747 -0.000009312 -0.000457384 5 6 -0.000058748 0.000009467 -0.000457381 6 6 -0.000062208 -0.000022277 -0.000072431 7 6 -0.000056014 0.000036584 0.000560625 8 6 -0.000056012 -0.000036783 0.000560613 9 1 -0.000004934 0.000001970 -0.000006448 10 1 0.000004800 0.000003420 -0.000064779 11 1 0.000004800 -0.000003397 -0.000064781 12 1 -0.000004934 -0.000001968 -0.000006449 13 1 -0.000010966 0.000024981 0.000085499 14 1 -0.000010965 -0.000025011 0.000085491 15 8 -0.000618862 0.000000088 -0.000606356 16 8 0.000963109 0.000000073 -0.000254008 17 16 0.000171235 -0.000000009 0.000082370 18 1 -0.000010845 -0.000041079 0.000059161 19 1 -0.000010848 0.000041058 0.000059176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963109 RMS 0.000231914 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 = 0.018485121 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 17.58565 # 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 -0.733144 0.710099 -0.178442 2 6 0 -0.733103 -0.710080 -0.178690 3 6 0 -1.936949 -1.409674 -0.156155 4 6 0 -3.145304 -0.697826 -0.125265 5 6 0 -3.145345 0.697684 -0.125022 6 6 0 -1.937032 1.409615 -0.155664 7 6 0 0.616571 1.343904 -0.164888 8 6 0 0.616649 -1.343810 -0.165357 9 1 0 -1.942722 -2.498042 -0.155288 10 1 0 -4.088467 -1.242454 -0.098402 11 1 0 -4.088541 1.242248 -0.097969 12 1 0 -1.942868 2.497981 -0.154417 13 1 0 0.836258 1.859556 -1.122393 14 1 0 0.836367 -1.859114 -1.123042 15 8 0 2.794099 0.000228 -0.833994 16 8 0 2.097107 -0.000210 1.557192 17 16 0 1.739730 0.000024 0.156284 18 1 0 0.687550 2.146717 0.597042 19 1 0 0.687676 -2.146884 0.596292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420179 0.000000 3 C 2.437843 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 2.437843 2.819289 2.429434 1.402784 7 C 1.491182 2.457775 3.755360 4.280412 3.817224 8 C 2.457775 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 3.907660 3.414657 2.165152 13 H 2.162248 3.155391 4.394560 4.836042 4.265894 14 H 3.155391 2.162248 2.971220 4.265894 4.836041 15 O 3.657200 3.657200 4.982982 6.022133 6.022133 16 O 3.395186 3.395186 4.603885 5.549793 5.549793 17 S 2.594485 2.594485 3.950042 4.942653 4.942653 18 H 2.164167 3.283489 4.483661 4.827413 4.160788 19 H 3.283489 2.164167 2.828130 4.160788 4.827413 6 7 8 9 10 6 C 0.000000 7 C 2.554465 0.000000 8 C 3.755360 2.687714 0.000000 9 H 3.907660 4.616342 2.807621 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 2.807621 4.616342 4.996023 4.312492 13 H 2.971220 1.109493 3.350477 5.258010 5.909648 14 H 4.394559 3.350477 1.109493 3.011330 5.067953 15 O 4.982982 2.644768 2.644768 5.398098 7.032430 16 O 4.603885 2.638975 2.638975 5.048956 6.522690 17 S 3.950043 1.780632 1.780632 4.460701 5.964604 18 H 2.828130 1.109091 3.573521 5.390557 5.897496 19 H 4.483661 3.573521 1.109091 2.758111 4.910412 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.067953 3.011330 0.000000 14 H 5.909648 5.258010 3.718670 0.000000 15 O 7.032430 5.398098 2.715403 2.715403 0.000000 16 O 6.522690 5.048957 3.496947 3.496947 2.490696 17 S 5.964604 4.460701 2.430871 2.430871 1.446494 18 H 4.910412 2.758111 1.749580 4.362054 3.330589 19 H 5.897496 5.390557 4.362054 1.749580 3.330589 16 17 18 19 16 O 0.000000 17 S 1.445774 0.000000 18 H 2.741903 2.430975 0.000000 19 H 2.741903 2.430975 4.293601 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212402 0.6815183 0.6055110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2802054437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.100665766249 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 -0.000055034 0.000009320 0.000266770 2 6 -0.000055034 -0.000009416 0.000266769 3 6 -0.000055342 0.000021877 -0.000068512 4 6 -0.000048583 -0.000009226 -0.000429268 5 6 -0.000048583 0.000009373 -0.000429260 6 6 -0.000055340 -0.000021856 -0.000068517 7 6 -0.000051641 0.000033664 0.000528855 8 6 -0.000051639 -0.000033852 0.000528845 9 1 -0.000004378 0.000001936 -0.000006089 10 1 0.000005819 0.000003399 -0.000060704 11 1 0.000005820 -0.000003378 -0.000060703 12 1 -0.000004378 -0.000001934 -0.000006088 13 1 -0.000010478 0.000022342 0.000082405 14 1 -0.000010477 -0.000022372 0.000082397 15 8 -0.000595765 0.000000078 -0.000560309 16 8 0.000898699 0.000000075 -0.000252830 17 16 0.000156781 -0.000000010 0.000077480 18 1 -0.000010222 -0.000040370 0.000054373 19 1 -0.000010225 0.000040350 0.000054387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898699 RMS 0.000217975 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 = 0.019812581 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 17.82996 # 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 -0.734100 0.710045 -0.172277 2 6 0 -0.734058 -0.710028 -0.172525 3 6 0 -1.938121 -1.409602 -0.157751 4 6 0 -3.146659 -0.697838 -0.135177 5 6 0 -3.146700 0.697701 -0.134934 6 6 0 -1.938203 1.409543 -0.157260 7 6 0 0.615163 1.344498 -0.152639 8 6 0 0.615242 -1.344409 -0.153109 9 1 0 -1.943849 -2.497974 -0.156982 10 1 0 -4.089987 -1.242467 -0.114989 11 1 0 -4.090060 1.242266 -0.114556 12 1 0 -1.943996 2.497915 -0.156111 13 1 0 0.834498 1.869006 -1.105477 14 1 0 0.834608 -1.868571 -1.106129 15 8 0 2.784561 0.000229 -0.844533 16 8 0 2.112933 -0.000209 1.553940 17 16 0 1.740695 0.000024 0.156858 18 1 0 0.684960 2.140629 0.616497 19 1 0 0.685086 -2.140804 0.615750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420073 0.000000 3 C 2.437782 1.392619 0.000000 4 C 2.793556 2.412921 1.402741 0.000000 5 C 2.412921 2.793556 2.429384 1.395539 0.000000 6 C 1.392619 2.437782 2.819144 2.429384 1.402741 7 C 1.491116 2.458022 3.755576 4.280508 3.817102 8 C 2.458022 1.491116 2.554199 3.817102 4.280508 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 3.159460 4.397143 4.835265 4.261907 14 H 3.159460 2.162072 2.966159 4.261907 4.835265 15 O 3.651951 3.651951 4.976245 6.014138 6.014138 16 O 3.404392 3.404392 4.618150 5.568044 5.568044 17 S 2.595587 2.595587 3.952177 4.945556 4.945556 18 H 2.163901 3.280612 4.481535 4.827341 4.162729 19 H 3.280612 2.163901 2.830932 4.162729 4.827341 6 7 8 9 10 6 C 0.000000 7 C 2.554199 0.000000 8 C 3.755576 2.688907 0.000000 9 H 3.907521 4.616617 2.807076 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 2.807076 4.616617 4.995889 4.312473 13 H 2.966159 1.109557 3.358737 5.262070 5.908713 14 H 4.397143 3.358737 1.109557 3.002808 5.062214 15 O 4.976245 2.644252 2.644252 5.391810 7.023955 16 O 4.618150 2.638933 2.638933 5.061973 6.542534 17 S 3.952177 1.780512 1.780512 4.462550 5.967792 18 H 2.830932 1.109174 3.569684 5.387537 5.897503 19 H 4.481535 3.569684 1.109174 2.763329 4.913483 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.062214 3.002808 0.000000 14 H 5.908713 5.262070 3.737578 0.000000 15 O 7.023955 5.391810 2.713515 2.713515 0.000000 16 O 6.542534 5.061973 3.492973 3.492973 2.490734 17 S 5.967792 4.462551 2.430592 2.430592 1.446527 18 H 4.913483 2.763329 1.749667 4.366180 3.335303 19 H 5.897503 5.387537 4.366180 1.749667 3.335303 16 17 18 19 16 O 0.000000 17 S 1.445821 0.000000 18 H 2.738812 2.430645 0.000000 19 H 2.738812 2.430645 4.281433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219493 0.6808906 0.6049020 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2439209874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.chk" B after Tr= -0.000153 0.000000 0.000409 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) = -0.100776081497 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 -0.000051392 0.000009636 0.000249243 2 6 -0.000051392 -0.000009727 0.000249231 3 6 -0.000048910 0.000021474 -0.000064585 4 6 -0.000039229 -0.000009126 -0.000401700 5 6 -0.000039230 0.000009263 -0.000401705 6 6 -0.000048910 -0.000021454 -0.000064597 7 6 -0.000047379 0.000030879 0.000497370 8 6 -0.000047377 -0.000031056 0.000497359 9 1 -0.000003858 0.000001904 -0.000005729 10 1 0.000006750 0.000003380 -0.000056714 11 1 0.000006750 -0.000003360 -0.000056719 12 1 -0.000003858 -0.000001902 -0.000005733 13 1 -0.000010014 0.000019737 0.000079281 14 1 -0.000010013 -0.000019764 0.000079273 15 8 -0.000571787 0.000000076 -0.000515564 16 8 0.000835771 0.000000064 -0.000250653 17 16 0.000143289 -0.000000007 0.000072664 18 1 -0.000009605 -0.000039602 0.000049633 19 1 -0.000009606 0.000039584 0.000049646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835771 RMS 0.000204306 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 = 0.021286324 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 18.07428 # 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 -0.735035 0.709994 -0.166129 2 6 0 -0.734994 -0.709979 -0.166377 3 6 0 -1.939217 -1.409533 -0.159356 4 6 0 -3.147881 -0.697850 -0.145074 5 6 0 -3.147922 0.697716 -0.144831 6 6 0 -1.939300 1.409475 -0.158864 7 6 0 0.613765 1.345064 -0.140352 8 6 0 0.613844 -1.344978 -0.140822 9 1 0 -1.944903 -2.497910 -0.158682 10 1 0 -4.091327 -1.242479 -0.131540 11 1 0 -4.091400 1.242284 -0.131108 12 1 0 -1.945050 2.497851 -0.157812 13 1 0 0.832770 1.878428 -1.088406 14 1 0 0.832881 -1.877999 -1.089062 15 8 0 2.774835 0.000231 -0.854970 16 8 0 2.128671 -0.000208 1.550524 17 16 0 1.741601 0.000024 0.157430 18 1 0 0.682376 2.134401 0.635974 19 1 0 0.682502 -2.134583 0.635229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419973 0.000000 3 C 2.437723 1.392687 0.000000 4 C 2.793617 2.413012 1.402699 0.000000 5 C 2.413012 2.793617 2.429337 1.395567 0.000000 6 C 1.392687 2.437723 2.819008 2.429337 1.402699 7 C 1.491053 2.458257 3.755779 4.280596 3.816984 8 C 2.458257 1.491053 2.553944 3.816984 4.280596 9 H 3.428482 2.158851 1.088392 2.165076 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 3.907389 3.414597 2.165076 13 H 2.161909 3.163523 4.399743 4.834529 4.257972 14 H 3.163523 2.161909 2.961138 4.257972 4.834529 15 O 3.646568 3.646568 4.969265 6.005817 6.005817 16 O 3.413517 3.413517 4.632235 5.586033 5.586033 17 S 2.596628 2.596628 3.954191 4.948290 4.948290 18 H 2.163645 3.277683 4.479372 4.827272 4.164721 19 H 3.277683 2.163645 2.833808 4.164721 4.827272 6 7 8 9 10 6 C 0.000000 7 C 2.553944 0.000000 8 C 3.755780 2.690042 0.000000 9 H 3.907389 4.616879 2.806556 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 2.806556 4.616879 4.995762 4.312455 13 H 2.961138 1.109616 3.366927 5.266137 5.907825 14 H 4.399743 3.366927 1.109616 2.994325 5.056536 15 O 4.969265 2.643762 2.643762 5.385300 7.015117 16 O 4.632235 2.638894 2.638894 5.074832 6.562085 17 S 3.954191 1.780399 1.780399 4.464294 5.970793 18 H 2.833808 1.109254 3.565696 5.384458 5.897511 19 H 4.479372 3.565697 1.109254 2.768675 4.916628 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 5.056536 2.994324 0.000000 14 H 5.907824 5.266137 3.756428 0.000000 15 O 7.015117 5.385300 2.711777 2.711777 0.000000 16 O 6.562085 5.074832 3.488924 3.488924 2.490769 17 S 5.970793 4.464294 2.430326 2.430326 1.446557 18 H 4.916628 2.768675 1.749751 4.370098 3.340057 19 H 5.897512 5.384458 4.370098 1.749751 3.340057 16 17 18 19 16 O 0.000000 17 S 1.445868 0.000000 18 H 2.735823 2.430335 0.000000 19 H 2.735823 2.430335 4.268984 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226102 0.6802999 0.6043287 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2097452274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.100879321946 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=4.34D-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 -0.000047904 0.000009958 0.000232121 2 6 -0.000047902 -0.000010040 0.000232126 3 6 -0.000042900 0.000021098 -0.000060651 4 6 -0.000030664 -0.000009015 -0.000374692 5 6 -0.000030664 0.000009144 -0.000374671 6 6 -0.000042897 -0.000021079 -0.000060648 7 6 -0.000043228 0.000028227 0.000466155 8 6 -0.000043225 -0.000028391 0.000466148 9 1 -0.000003376 0.000001874 -0.000005377 10 1 0.000007596 0.000003360 -0.000052816 11 1 0.000007597 -0.000003341 -0.000052811 12 1 -0.000003376 -0.000001873 -0.000005370 13 1 -0.000009572 0.000017161 0.000076126 14 1 -0.000009569 -0.000017194 0.000076122 15 8 -0.000546963 0.000000061 -0.000472097 16 8 0.000774290 0.000000075 -0.000247488 17 16 0.000130744 -0.000000011 0.000067926 18 1 -0.000008992 -0.000038773 0.000044939 19 1 -0.000008996 0.000038760 0.000044958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774290 RMS 0.000190895 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 = 0.022933608 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 18.31860 # 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 -0.735950 0.709946 -0.159998 2 6 0 -0.735908 -0.709933 -0.160246 3 6 0 -1.940237 -1.409469 -0.160967 4 6 0 -3.148970 -0.697862 -0.154957 5 6 0 -3.149011 0.697731 -0.154713 6 6 0 -1.940320 1.409411 -0.160476 7 6 0 0.612378 1.345599 -0.128029 8 6 0 0.612457 -1.345518 -0.128498 9 1 0 -1.945883 -2.497850 -0.160390 10 1 0 -4.092487 -1.242490 -0.148058 11 1 0 -4.092560 1.242301 -0.147624 12 1 0 -1.946030 2.497792 -0.159518 13 1 0 0.831073 1.887816 -1.071185 14 1 0 0.831184 -1.887394 -1.071843 15 8 0 2.764922 0.000232 -0.865303 16 8 0 2.144318 -0.000207 1.546946 17 16 0 1.742449 0.000024 0.157999 18 1 0 0.679799 2.128034 0.655465 19 1 0 0.679924 -2.128222 0.654723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419879 0.000000 3 C 2.437668 1.392753 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 1.392753 2.437668 2.818879 2.429293 1.402660 7 C 1.490994 2.458480 3.755972 4.280677 3.816869 8 C 2.458480 1.490994 2.553702 3.816869 4.280677 9 H 3.428395 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 3.428395 3.907265 3.414570 2.165042 13 H 2.161759 3.167577 4.402357 4.833834 4.254091 14 H 3.167577 2.161759 2.956161 4.254091 4.833834 15 O 3.641051 3.641051 4.962043 5.997170 5.997170 16 O 3.422560 3.422560 4.646136 5.603757 5.603757 17 S 2.597609 2.597609 3.956082 4.950855 4.950855 18 H 2.163400 3.274701 4.477173 4.827209 4.166766 19 H 3.274701 2.163400 2.836759 4.166766 4.827208 6 7 8 9 10 6 C 0.000000 7 C 2.553702 0.000000 8 C 3.755972 2.691116 0.000000 9 H 3.907265 4.617125 2.806063 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 2.806063 4.617125 4.995642 4.312437 13 H 2.956161 1.109672 3.375041 5.270209 5.906981 14 H 4.402357 3.375041 1.109672 2.985885 5.050923 15 O 4.962043 2.643300 2.643300 5.378569 7.005916 16 O 4.646136 2.638858 2.638858 5.087530 6.581340 17 S 3.956082 1.780293 1.780293 4.465931 5.973607 18 H 2.836759 1.109330 3.561558 5.381322 5.897524 19 H 4.477173 3.561557 1.109330 2.774148 4.919846 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 5.050923 2.985885 0.000000 14 H 5.906981 5.270210 3.775210 0.000000 15 O 7.005916 5.378569 2.710191 2.710191 0.000000 16 O 6.581340 5.087530 3.484803 3.484803 2.490803 17 S 5.973607 4.465931 2.430074 2.430074 1.446582 18 H 4.919846 2.774148 1.749831 4.373805 3.344849 19 H 5.897524 5.381322 4.373805 1.749831 3.344849 16 17 18 19 16 O 0.000000 17 S 1.445916 0.000000 18 H 2.732940 2.430046 0.000000 19 H 2.732940 2.430046 4.256256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232241 0.6797459 0.6037910 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1776779422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.100975606277 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=4.35D-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= 30 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 -0.000044518 0.000010194 0.000215423 2 6 -0.000044519 -0.000010275 0.000215406 3 6 -0.000037398 0.000020744 -0.000056705 4 6 -0.000022810 -0.000008977 -0.000348160 5 6 -0.000022810 0.000009097 -0.000348176 6 6 -0.000037400 -0.000020727 -0.000056716 7 6 -0.000039185 0.000025727 0.000435208 8 6 -0.000039184 -0.000025883 0.000435199 9 1 -0.000002929 0.000001846 -0.000005013 10 1 0.000008360 0.000003343 -0.000048987 11 1 0.000008358 -0.000003325 -0.000048996 12 1 -0.000002930 -0.000001844 -0.000005021 13 1 -0.000009147 0.000014631 0.000072942 14 1 -0.000009148 -0.000014649 0.000072936 15 8 -0.000521260 0.000000060 -0.000429914 16 8 0.000714225 0.000000058 -0.000243348 17 16 0.000119073 -0.000000004 0.000063304 18 1 -0.000008388 -0.000037890 0.000040306 19 1 -0.000008389 0.000037872 0.000040312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714225 RMS 0.000177730 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 = 0.024784879 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 18.56291 # 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 -0.736843 0.709900 -0.153882 2 6 0 -0.736801 -0.709890 -0.154130 3 6 0 -1.941183 -1.409408 -0.162585 4 6 0 -3.149927 -0.697873 -0.164825 5 6 0 -3.149968 0.697745 -0.164582 6 6 0 -1.941265 1.409350 -0.162094 7 6 0 0.611001 1.346103 -0.115670 8 6 0 0.611080 -1.346026 -0.116140 9 1 0 -1.946789 -2.497794 -0.162100 10 1 0 -4.093468 -1.242500 -0.164541 11 1 0 -4.093541 1.242317 -0.164109 12 1 0 -1.946936 2.497736 -0.161230 13 1 0 0.829406 1.897166 -1.053814 14 1 0 0.829517 -1.896749 -1.054476 15 8 0 2.754825 0.000234 -0.875530 16 8 0 2.159870 -0.000206 1.543205 17 16 0 1.743237 0.000024 0.158565 18 1 0 0.677230 2.121526 0.674966 19 1 0 0.677355 -2.121722 0.674225 --------------------------------------------------------------------- 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 2.818758 2.429251 1.402622 7 C 1.490939 2.458690 3.756152 4.280751 3.816759 8 C 2.458690 1.490939 2.553472 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 2.157486 11 H 3.398675 3.883157 3.415303 2.157486 1.089445 12 H 2.158873 3.428314 3.907148 3.414545 2.165009 13 H 2.161623 3.171621 4.404984 4.833179 4.250266 14 H 3.171620 2.161623 2.951228 4.250266 4.833178 15 O 3.635402 3.635402 4.954580 5.988200 5.988200 16 O 3.431516 3.431516 4.659850 5.621214 5.621214 17 S 2.598528 2.598528 3.957851 4.953251 4.953251 18 H 2.163165 3.271667 4.474938 4.827151 4.168865 19 H 3.271667 2.163165 2.839786 4.168865 4.827152 6 7 8 9 10 6 C 0.000000 7 C 2.553472 0.000000 8 C 3.756152 2.692129 0.000000 9 H 3.907148 4.617357 2.805597 0.000000 10 H 3.415303 5.369850 4.705937 2.486765 0.000000 11 H 2.158749 4.705937 5.369850 4.312421 2.484817 12 H 1.088400 2.805597 4.617357 4.995530 4.312421 13 H 2.951228 1.109723 3.383075 5.274285 5.906183 14 H 4.404983 3.383074 1.109723 2.977493 5.045376 15 O 4.954580 2.642864 2.642864 5.371619 6.996357 16 O 4.659850 2.638827 2.638827 5.100065 6.600298 17 S 3.957851 1.780194 1.780194 4.467461 5.976236 18 H 2.839786 1.109402 3.557266 5.378129 5.897543 19 H 4.474939 3.557267 1.109402 2.779749 4.923141 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 5.045375 2.977493 0.000000 14 H 5.906183 5.274284 3.793915 0.000000 15 O 6.996357 5.371619 2.708759 2.708758 0.000000 16 O 6.600298 5.100065 3.480612 3.480612 2.490833 17 S 5.976236 4.467461 2.429835 2.429835 1.446604 18 H 4.923141 2.779749 1.749907 4.377293 3.349674 19 H 5.897543 5.378130 4.377294 1.749907 3.349674 16 17 18 19 16 O 0.000000 17 S 1.445963 0.000000 18 H 2.730166 2.429777 0.000000 19 H 2.730166 2.429777 4.243249 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237922 0.6792287 0.6032890 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1477155323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.101065046771 A.U. after 12 cycles NFock= 11 Conv=0.83D-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 -0.000041298 0.000010450 0.000199069 2 6 -0.000041295 -0.000010518 0.000199092 3 6 -0.000032291 0.000020414 -0.000052767 4 6 -0.000015707 -0.000008915 -0.000322150 5 6 -0.000015707 0.000009026 -0.000322126 6 6 -0.000032287 -0.000020396 -0.000052768 7 6 -0.000035236 0.000023362 0.000404516 8 6 -0.000035233 -0.000023503 0.000404505 9 1 -0.000002517 0.000001819 -0.000004669 10 1 0.000009042 0.000003325 -0.000045250 11 1 0.000009044 -0.000003310 -0.000045243 12 1 -0.000002516 -0.000001818 -0.000004659 13 1 -0.000008747 0.000012123 0.000069725 14 1 -0.000008744 -0.000012158 0.000069722 15 8 -0.000494777 0.000000054 -0.000388909 16 8 0.000655518 0.000000068 -0.000238310 17 16 0.000108331 -0.000000013 0.000058779 18 1 -0.000007789 -0.000036942 0.000035710 19 1 -0.000007793 0.000036932 0.000035733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655518 RMS 0.000164801 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 = 0.026894072 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 18.80723 # 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 -0.737715 0.709857 -0.147781 2 6 0 -0.737673 -0.709849 -0.148029 3 6 0 -1.942052 -1.409351 -0.164209 4 6 0 -3.150751 -0.697883 -0.174679 5 6 0 -3.150792 0.697759 -0.174436 6 6 0 -1.942135 1.409294 -0.163717 7 6 0 0.609636 1.346575 -0.103280 8 6 0 0.609715 -1.346503 -0.103749 9 1 0 -1.947620 -2.497741 -0.163817 10 1 0 -4.094271 -1.242509 -0.180993 11 1 0 -4.094344 1.242332 -0.180559 12 1 0 -1.947767 2.497684 -0.162945 13 1 0 0.827768 1.906470 -1.036299 14 1 0 0.827880 -1.906061 -1.036964 15 8 0 2.744543 0.000235 -0.885650 16 8 0 2.175326 -0.000204 1.539300 17 16 0 1.743967 0.000023 0.159127 18 1 0 0.674672 2.114882 0.694467 19 1 0 0.674796 -2.115084 0.693730 --------------------------------------------------------------------- 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 2.818645 2.429212 1.402587 7 C 1.490887 2.458887 3.756321 4.280819 3.816653 8 C 2.458887 1.490887 2.553257 3.816653 4.280819 9 H 3.428238 2.158883 1.088404 2.164978 3.414521 10 H 3.883208 3.398759 2.158742 1.089444 2.157506 11 H 3.398759 3.883208 3.415267 2.157506 1.089444 12 H 2.158883 3.428238 3.907039 3.414521 2.164978 13 H 2.161500 3.175651 4.407620 4.832562 4.246496 14 H 3.175651 2.161500 2.946344 4.246496 4.832562 15 O 3.629619 3.629619 4.946876 5.978908 5.978908 16 O 3.440383 3.440384 4.673375 5.638402 5.638402 17 S 2.599385 2.599385 3.959497 4.955478 4.955478 18 H 2.162941 3.268581 4.472671 4.827103 4.171020 19 H 3.268581 2.162941 2.842888 4.171020 4.827102 6 7 8 9 10 6 C 0.000000 7 C 2.553257 0.000000 8 C 3.756321 2.693077 0.000000 9 H 3.907039 4.617573 2.805160 0.000000 10 H 3.415267 5.369929 4.705769 2.486768 0.000000 11 H 2.158742 4.705769 5.369929 4.312406 2.484841 12 H 1.088404 2.805160 4.617573 4.995425 4.312406 13 H 2.946344 1.109771 3.391022 5.278360 5.905428 14 H 4.407620 3.391022 1.109771 2.969153 5.039896 15 O 4.946876 2.642454 2.642454 5.364450 6.986439 16 O 4.673375 2.638800 2.638800 5.112434 6.618956 17 S 3.959497 1.780102 1.780102 4.468885 5.978678 18 H 2.842888 1.109471 3.552823 5.374882 5.897569 19 H 4.472671 3.552823 1.109471 2.785476 4.926513 11 12 13 14 15 11 H 0.000000 12 H 2.486768 0.000000 13 H 5.039896 2.969153 0.000000 14 H 5.905429 5.278360 3.812531 0.000000 15 O 6.986439 5.364450 2.707482 2.707482 0.000000 16 O 6.618955 5.112433 3.476354 3.476354 2.490862 17 S 5.978678 4.468885 2.429610 2.429610 1.446621 18 H 4.926513 2.785476 1.749979 4.380560 3.354529 19 H 5.897569 5.374881 4.380559 1.749979 3.354529 16 17 18 19 16 O 0.000000 17 S 1.446011 0.000000 18 H 2.727507 2.429528 0.000000 19 H 2.727507 2.429528 4.229965 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243156 0.6787480 0.6028224 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1198578975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.101147749157 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038212 0.000010673 0.000183103 2 6 -0.000038213 -0.000010743 0.000183088 3 6 -0.000027593 0.000020103 -0.000048835 4 6 -0.000009315 -0.000008860 -0.000296556 5 6 -0.000009315 0.000008964 -0.000296571 6 6 -0.000027595 -0.000020089 -0.000048840 7 6 -0.000031401 0.000021153 0.000374073 8 6 -0.000031401 -0.000021289 0.000374067 9 1 -0.000002138 0.000001795 -0.000004304 10 1 0.000009649 0.000003311 -0.000041568 11 1 0.000009648 -0.000003294 -0.000041576 12 1 -0.000002139 -0.000001793 -0.000004311 13 1 -0.000008360 0.000009670 0.000066473 14 1 -0.000008361 -0.000009685 0.000066470 15 8 -0.000467497 0.000000045 -0.000349081 16 8 0.000598150 0.000000051 -0.000232306 17 16 0.000098481 0.000000001 0.000054299 18 1 -0.000007194 -0.000035939 0.000031185 19 1 -0.000007195 0.000035927 0.000031190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598150 RMS 0.000152095 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 = 0.029308120 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 19.05154 # 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 -0.738565 0.709818 -0.141693 2 6 0 -0.738524 -0.709812 -0.141941 3 6 0 -1.942845 -1.409298 -0.165838 4 6 0 -3.151443 -0.697892 -0.184519 5 6 0 -3.151484 0.697771 -0.184276 6 6 0 -1.942928 1.409242 -0.165346 7 6 0 0.608282 1.347014 -0.090859 8 6 0 0.608361 -1.346946 -0.091329 9 1 0 -1.948377 -2.497692 -0.165535 10 1 0 -4.094896 -1.242517 -0.197412 11 1 0 -4.094969 1.242345 -0.196979 12 1 0 -1.948523 2.497635 -0.164665 13 1 0 0.826157 1.915727 -1.018642 14 1 0 0.826270 -1.915322 -1.019311 15 8 0 2.734080 0.000237 -0.895660 16 8 0 2.190682 -0.000204 1.535233 17 16 0 1.744638 0.000023 0.159686 18 1 0 0.672125 2.108100 0.713966 19 1 0 0.672249 -2.108309 0.713230 --------------------------------------------------------------------- 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 1.395664 0.000000 6 C 1.392926 2.437524 2.818541 2.429175 1.402554 7 C 1.490839 2.459070 3.756478 4.280881 3.816554 8 C 2.459070 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 3.179667 4.410265 4.831984 4.242784 14 H 3.179667 2.161391 2.941509 4.242784 4.831984 15 O 3.623705 3.623705 4.938932 5.969295 5.969295 16 O 3.449159 3.449159 4.686708 5.655317 5.655317 17 S 2.600180 2.600180 3.961021 4.957537 4.957537 18 H 2.162728 3.265445 4.470370 4.827063 4.173230 19 H 3.265445 2.162728 2.846066 4.173230 4.827063 6 7 8 9 10 6 C 0.000000 7 C 2.553055 0.000000 8 C 3.756478 2.693960 0.000000 9 H 3.906938 4.617774 2.804751 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 2.804751 4.617774 4.995327 4.312392 13 H 2.941508 1.109814 3.398879 5.282432 5.904717 14 H 4.410265 3.398879 1.109814 2.960870 5.034487 15 O 4.938932 2.642070 2.642070 5.357063 6.976166 16 O 4.686708 2.638780 2.638780 5.124633 6.637310 17 S 3.961021 1.780018 1.780018 4.470202 5.980935 18 H 2.846066 1.109536 3.548226 5.371579 5.897604 19 H 4.470370 3.548226 1.109536 2.791330 4.929963 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.034487 2.960869 0.000000 14 H 5.904717 5.282432 3.831049 0.000000 15 O 6.976166 5.357063 2.706362 2.706362 0.000000 16 O 6.637311 5.124634 3.472030 3.472030 2.490888 17 S 5.980935 4.470202 2.429400 2.429400 1.446634 18 H 4.929963 2.791330 1.750047 4.383598 3.359411 19 H 5.897604 5.371580 4.383598 1.750047 3.359411 16 17 18 19 16 O 0.000000 17 S 1.446058 0.000000 18 H 2.724966 2.429299 0.000000 19 H 2.724966 2.429300 4.216409 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247953 0.6783039 0.6023913 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0941031634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.101223812431 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 -0.000035302 0.000010943 0.000167426 2 6 -0.000035302 -0.000011001 0.000167431 3 6 -0.000023245 0.000019819 -0.000044900 4 6 -0.000003645 -0.000008755 -0.000271432 5 6 -0.000003645 0.000008850 -0.000271406 6 6 -0.000023242 -0.000019804 -0.000044905 7 6 -0.000027653 0.000019087 0.000343866 8 6 -0.000027651 -0.000019205 0.000343859 9 1 -0.000001794 0.000001772 -0.000003957 10 1 0.000010179 0.000003294 -0.000037971 11 1 0.000010180 -0.000003281 -0.000037965 12 1 -0.000001794 -0.000001771 -0.000003951 13 1 -0.000007995 0.000007242 0.000063188 14 1 -0.000007992 -0.000007273 0.000063186 15 8 -0.000439424 0.000000043 -0.000310394 16 8 0.000542074 0.000000065 -0.000225381 17 16 0.000089467 -0.000000016 0.000049893 18 1 -0.000006606 -0.000034873 0.000026697 19 1 -0.000006609 0.000034865 0.000026717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542074 RMS 0.000139602 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 = 0.032104077 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 19.29586 # 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 -0.739394 0.709781 -0.135617 2 6 0 -0.739352 -0.709777 -0.135865 3 6 0 -1.943561 -1.409250 -0.167470 4 6 0 -3.152003 -0.697901 -0.194345 5 6 0 -3.152044 0.697783 -0.194101 6 6 0 -1.943644 1.409194 -0.166978 7 6 0 0.606939 1.347420 -0.078410 8 6 0 0.607018 -1.347357 -0.078880 9 1 0 -1.949059 -2.497647 -0.167257 10 1 0 -4.095343 -1.242525 -0.213803 11 1 0 -4.095416 1.242359 -0.213368 12 1 0 -1.949205 2.497590 -0.166385 13 1 0 0.824574 1.924928 -1.000848 14 1 0 0.824687 -1.924530 -1.001519 15 8 0 2.723436 0.000238 -0.905560 16 8 0 2.205936 -0.000202 1.531003 17 16 0 1.745251 0.000023 0.160241 18 1 0 0.669591 2.101183 0.733452 19 1 0 0.669715 -2.101399 0.732720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419557 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 1.490794 2.459239 3.756622 4.280937 3.816460 8 C 2.459239 1.490794 2.552868 3.816460 4.280937 9 H 3.428102 2.158901 1.088411 2.164924 3.414479 10 H 3.883298 3.398908 2.158729 1.089442 2.157544 11 H 3.398908 3.883298 3.415203 2.157544 1.089442 12 H 2.158901 3.428102 3.906844 3.414479 2.164924 13 H 2.161296 3.183666 4.412917 4.831443 4.239129 14 H 3.183666 2.161296 2.936725 4.239129 4.831444 15 O 3.617658 3.617658 4.930750 5.959363 5.959364 16 O 3.457841 3.457841 4.699846 5.671959 5.671959 17 S 2.600912 2.600912 3.962421 4.959428 4.959428 18 H 2.162526 3.262258 4.468038 4.827034 4.175498 19 H 3.262258 2.162526 2.849320 4.175498 4.827034 6 7 8 9 10 6 C 0.000000 7 C 2.552868 0.000000 8 C 3.756622 2.694777 0.000000 9 H 3.906844 4.617960 2.804373 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 2.804373 4.617960 4.995237 4.312379 13 H 2.936725 1.109852 3.406641 5.286499 5.904048 14 H 4.412917 3.406641 1.109852 2.952646 5.029148 15 O 4.930750 2.641711 2.641711 5.349460 6.965539 16 O 4.699846 2.638766 2.638766 5.136662 6.655361 17 S 3.962421 1.779940 1.779940 4.471413 5.983007 18 H 2.849320 1.109597 3.543476 5.368225 5.897650 19 H 4.468038 3.543476 1.109597 2.797310 4.933492 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 5.029148 2.952647 0.000000 14 H 5.904048 5.286500 3.849458 0.000000 15 O 6.965540 5.349460 2.705400 2.705400 0.000000 16 O 6.655361 5.136662 3.467644 3.467644 2.490912 17 S 5.983007 4.471413 2.429204 2.429204 1.446644 18 H 4.933492 2.797310 1.750109 4.386405 3.364314 19 H 5.897649 5.368224 4.386405 1.750110 3.364314 16 17 18 19 16 O 0.000000 17 S 1.446105 0.000000 18 H 2.722547 2.429091 0.000000 19 H 2.722547 2.429091 4.202582 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252323 0.6778963 0.6019956 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0704484801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.101293328685 A.U. after 12 cycles NFock= 11 Conv=0.76D-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 -0.000032518 0.000011165 0.000152077 2 6 -0.000032518 -0.000011223 0.000152067 3 6 -0.000019318 0.000019555 -0.000040990 4 6 0.000001363 -0.000008680 -0.000246671 5 6 0.000001363 0.000008766 -0.000246691 6 6 -0.000019319 -0.000019542 -0.000040994 7 6 -0.000024000 0.000017169 0.000313874 8 6 -0.000024000 -0.000017283 0.000313868 9 1 -0.000001480 0.000001752 -0.000003596 10 1 0.000010639 0.000003281 -0.000034417 11 1 0.000010638 -0.000003268 -0.000034425 12 1 -0.000001481 -0.000001750 -0.000003602 13 1 -0.000007641 0.000004871 0.000059867 14 1 -0.000007643 -0.000004884 0.000059866 15 8 -0.000410583 0.000000033 -0.000272803 16 8 0.000487220 0.000000042 -0.000217619 17 16 0.000081328 0.000000005 0.000045625 18 1 -0.000006025 -0.000033752 0.000022279 19 1 -0.000006026 0.000033743 0.000022283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487220 RMS 0.000127313 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 = 0.035387014 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 19.54018 # 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 -0.740200 0.709747 -0.129553 2 6 0 -0.740158 -0.709745 -0.129800 3 6 0 -1.944201 -1.409205 -0.169104 4 6 0 -3.152432 -0.697909 -0.204156 5 6 0 -3.152473 0.697795 -0.203913 6 6 0 -1.944284 1.409150 -0.168613 7 6 0 0.605608 1.347792 -0.065935 8 6 0 0.605687 -1.347733 -0.066406 9 1 0 -1.949666 -2.497605 -0.168979 10 1 0 -4.095614 -1.242531 -0.230162 11 1 0 -4.095687 1.242371 -0.229729 12 1 0 -1.949813 2.497549 -0.168109 13 1 0 0.823017 1.934071 -0.982919 14 1 0 0.823131 -1.933679 -0.983594 15 8 0 2.712614 0.000239 -0.915346 16 8 0 2.221085 -0.000201 1.526611 17 16 0 1.745804 0.000023 0.160792 18 1 0 0.667072 2.094132 0.752923 19 1 0 0.667195 -2.094355 0.752192 --------------------------------------------------------------------- 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 2.818355 2.429111 1.402495 7 C 1.490754 2.459395 3.756754 4.280988 3.816373 8 C 2.459395 1.490754 2.552696 3.816373 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 3.187646 4.415573 4.830940 4.235534 14 H 3.187646 2.161215 2.931994 4.235534 4.830940 15 O 3.611481 3.611481 4.922331 5.949114 5.949114 16 O 3.466426 3.466426 4.712786 5.688324 5.688324 17 S 2.601581 2.601581 3.963698 4.961150 4.961150 18 H 2.162337 3.259022 4.465675 4.827018 4.177824 19 H 3.259022 2.162337 2.852650 4.177824 4.827018 6 7 8 9 10 6 C 0.000000 7 C 2.552696 0.000000 8 C 3.756754 2.695525 0.000000 9 H 3.906759 4.618130 2.804025 0.000000 10 H 3.415175 5.370124 4.705328 2.486774 0.000000 11 H 2.158723 4.705328 5.370124 4.312368 2.484902 12 H 1.088414 2.804025 4.618130 4.995155 4.312368 13 H 2.931994 1.109887 3.414303 5.290559 5.903420 14 H 4.415573 3.414303 1.109887 2.944488 5.023882 15 O 4.922330 2.641376 2.641376 5.341643 6.954561 16 O 4.712786 2.638760 2.638760 5.148516 6.673104 17 S 3.963698 1.779869 1.779869 4.472516 5.984894 18 H 2.852650 1.109653 3.538573 5.364818 5.897708 19 H 4.465675 3.538574 1.109653 2.803414 4.937102 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 5.023882 2.944488 0.000000 14 H 5.903420 5.290559 3.867749 0.000000 15 O 6.954561 5.341642 2.704597 2.704597 0.000000 16 O 6.673105 5.148517 3.463198 3.463198 2.490934 17 S 5.984894 4.472516 2.429023 2.429023 1.446649 18 H 4.937102 2.803414 1.750168 4.388975 3.369236 19 H 5.897708 5.364818 4.388976 1.750168 3.369236 16 17 18 19 16 O 0.000000 17 S 1.446150 0.000000 18 H 2.720254 2.428904 0.000000 19 H 2.720254 2.428904 4.188487 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256275 0.6775250 0.6016351 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0488960838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.101356383032 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=4.20D-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 -0.000029877 0.000011383 0.000136985 2 6 -0.000029876 -0.000011431 0.000136983 3 6 -0.000015772 0.000019314 -0.000037076 4 6 0.000005708 -0.000008600 -0.000222323 5 6 0.000005708 0.000008679 -0.000222301 6 6 -0.000015768 -0.000019302 -0.000037085 7 6 -0.000020446 0.000015417 0.000284083 8 6 -0.000020444 -0.000015515 0.000284076 9 1 -0.000001202 0.000001732 -0.000003257 10 1 0.000011026 0.000003267 -0.000030936 11 1 0.000011028 -0.000003256 -0.000030933 12 1 -0.000001200 -0.000001731 -0.000003252 13 1 -0.000007304 0.000002529 0.000056510 14 1 -0.000007302 -0.000002557 0.000056509 15 8 -0.000380894 0.000000032 -0.000236364 16 8 0.000433598 0.000000059 -0.000208878 17 16 0.000073923 -0.000000015 0.000041439 18 1 -0.000005451 -0.000032569 0.000017901 19 1 -0.000005454 0.000032563 0.000017919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433598 RMS 0.000115215 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 = 0.039277801 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 19.78449 # 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 -0.740984 0.709716 -0.123497 2 6 0 -0.740942 -0.709716 -0.123745 3 6 0 -1.944764 -1.409165 -0.170742 4 6 0 -3.152729 -0.697916 -0.213954 5 6 0 -3.152770 0.697805 -0.213710 6 6 0 -1.944847 1.409110 -0.170250 7 6 0 0.604289 1.348129 -0.053437 8 6 0 0.604368 -1.348075 -0.053907 9 1 0 -1.950199 -2.497568 -0.170704 10 1 0 -4.095708 -1.242537 -0.246495 11 1 0 -4.095781 1.242382 -0.246061 12 1 0 -1.950345 2.497512 -0.169832 13 1 0 0.821485 1.943149 -0.964861 14 1 0 0.821599 -1.942764 -0.965538 15 8 0 2.701615 0.000241 -0.925018 16 8 0 2.236127 -0.000200 1.522056 17 16 0 1.746300 0.000023 0.161339 18 1 0 0.664570 2.086949 0.772370 19 1 0 0.664692 -2.087179 0.771643 --------------------------------------------------------------------- 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 1.395721 0.000000 6 C 1.393063 2.437412 2.818275 2.429083 1.402469 7 C 1.490717 2.459536 3.756874 4.281033 3.816294 8 C 2.459536 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 3.906681 3.414445 2.164878 13 H 2.161147 3.191605 4.418231 4.830471 4.231998 14 H 3.191606 2.161147 2.927319 4.231998 4.830472 15 O 3.605173 3.605173 4.913674 5.938550 5.938550 16 O 3.474912 3.474912 4.725527 5.704411 5.704411 17 S 2.602186 2.602186 3.964851 4.962705 4.962705 18 H 2.162159 3.255737 4.463284 4.827015 4.180210 19 H 3.255737 2.162159 2.856056 4.180210 4.827015 6 7 8 9 10 6 C 0.000000 7 C 2.552540 0.000000 8 C 3.756874 2.696204 0.000000 9 H 3.906681 4.618283 2.803710 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 2.803710 4.618283 4.995080 4.312357 13 H 2.927319 1.109917 3.421860 5.294608 5.902832 14 H 4.418232 3.421860 1.109917 2.936398 5.018690 15 O 4.913675 2.641066 2.641066 5.333611 6.943233 16 O 4.725527 2.638762 2.638762 5.160195 6.690539 17 S 3.964851 1.779805 1.779805 4.473512 5.986596 18 H 2.856056 1.109706 3.533518 5.361362 5.897780 19 H 4.463283 3.533518 1.109706 2.809642 4.940793 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 5.018690 2.936398 0.000000 14 H 5.902832 5.294609 3.885913 0.000000 15 O 6.943233 5.333611 2.703954 2.703954 0.000000 16 O 6.690539 5.160194 3.458695 3.458695 2.490953 17 S 5.986596 4.473512 2.428857 2.428857 1.446651 18 H 4.940793 2.809642 1.750221 4.391307 3.374171 19 H 5.897780 5.361361 4.391306 1.750221 3.374171 16 17 18 19 16 O 0.000000 17 S 1.446195 0.000000 18 H 2.718090 2.428736 0.000000 19 H 2.718090 2.428736 4.174129 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259818 0.6771901 0.6013099 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0294428701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.101413053362 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 -0.000027368 0.000011585 0.000122134 2 6 -0.000027367 -0.000011631 0.000122131 3 6 -0.000012604 0.000019099 -0.000033179 4 6 0.000009411 -0.000008532 -0.000198285 5 6 0.000009410 0.000008600 -0.000198300 6 6 -0.000012605 -0.000019088 -0.000033184 7 6 -0.000016981 0.000013815 0.000254478 8 6 -0.000016981 -0.000013907 0.000254475 9 1 -0.000000952 0.000001715 -0.000002900 10 1 0.000011346 0.000003257 -0.000027500 11 1 0.000011345 -0.000003246 -0.000027504 12 1 -0.000000953 -0.000001714 -0.000002905 13 1 -0.000006977 0.000000248 0.000053116 14 1 -0.000006979 -0.000000259 0.000053115 15 8 -0.000350406 0.000000023 -0.000200983 16 8 0.000381147 0.000000035 -0.000199221 17 16 0.000067287 0.000000005 0.000037323 18 1 -0.000004886 -0.000031330 0.000013592 19 1 -0.000004887 0.000031324 0.000013596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381147 RMS 0.000103304 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 = 0.043991669 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 20.02881 # 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 -0.741745 0.709688 -0.117451 2 6 0 -0.741703 -0.709691 -0.117698 3 6 0 -1.945251 -1.409129 -0.172379 4 6 0 -3.152894 -0.697922 -0.223737 5 6 0 -3.152935 0.697814 -0.223494 6 6 0 -1.945333 1.409075 -0.171888 7 6 0 0.602982 1.348431 -0.040918 8 6 0 0.603061 -1.348381 -0.041388 9 1 0 -1.950657 -2.497534 -0.172427 10 1 0 -4.095626 -1.242541 -0.262800 11 1 0 -4.095699 1.242392 -0.262367 12 1 0 -1.950803 2.497479 -0.171556 13 1 0 0.819978 1.952159 -0.946676 14 1 0 0.820092 -1.951780 -0.947357 15 8 0 2.690441 0.000242 -0.934573 16 8 0 2.251060 -0.000199 1.517340 17 16 0 1.746736 0.000023 0.161882 18 1 0 0.662085 2.079637 0.791789 19 1 0 0.662208 -2.079874 0.791063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419379 0.000000 3 C 2.437381 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 2.437381 2.818203 2.429058 1.402446 7 C 1.490684 2.459662 3.756981 4.281073 3.816222 8 C 2.459662 1.490684 2.552399 3.816222 4.281073 9 H 3.427939 2.158923 1.088419 2.164858 3.414430 10 H 3.883406 3.399086 2.158713 1.089440 2.157589 11 H 3.399086 3.883406 3.415127 2.157589 1.089440 12 H 2.158923 3.427939 3.906612 3.414430 2.164858 13 H 2.161093 3.195542 4.420891 4.830039 4.228523 14 H 3.195542 2.161093 2.922701 4.228523 4.830038 15 O 3.598736 3.598736 4.904784 5.927671 5.927671 16 O 3.483297 3.483297 4.738064 5.720217 5.720217 17 S 2.602727 2.602727 3.965880 4.964091 4.964091 18 H 2.161993 3.252405 4.460864 4.827027 4.182656 19 H 3.252405 2.161993 2.859538 4.182656 4.827027 6 7 8 9 10 6 C 0.000000 7 C 2.552399 0.000000 8 C 3.756981 2.696812 0.000000 9 H 3.906612 4.618421 2.803426 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 2.803426 4.618421 4.995013 4.312348 13 H 2.922701 1.109942 3.429309 5.298645 5.902284 14 H 4.420891 3.429309 1.109942 2.928381 5.013574 15 O 4.904783 2.640780 2.640780 5.325367 6.931558 16 O 4.738065 2.638774 2.638774 5.171694 6.707662 17 S 3.965880 1.779748 1.779748 4.474401 5.988114 18 H 2.859538 1.109755 3.528310 5.357856 5.897867 19 H 4.460864 3.528310 1.109755 2.815992 4.944566 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 5.013574 2.928381 0.000000 14 H 5.902283 5.298645 3.903938 0.000000 15 O 6.931558 5.325367 2.703471 2.703471 0.000000 16 O 6.707662 5.171694 3.454138 3.454138 2.490971 17 S 5.988114 4.474401 2.428706 2.428706 1.446649 18 H 4.944566 2.815993 1.750269 4.393394 3.379118 19 H 5.897868 5.357857 4.393395 1.750269 3.379118 16 17 18 19 16 O 0.000000 17 S 1.446239 0.000000 18 H 2.716059 2.428589 0.000000 19 H 2.716059 2.428589 4.159511 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262959 0.6768915 0.6010200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0120872690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.101463410312 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=1.33D-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 -0.000024993 0.000011766 0.000107509 2 6 -0.000024992 -0.000011803 0.000107503 3 6 -0.000009819 0.000018902 -0.000029300 4 6 0.000012486 -0.000008460 -0.000174595 5 6 0.000012486 0.000008524 -0.000174576 6 6 -0.000009816 -0.000018893 -0.000029304 7 6 -0.000013604 0.000012374 0.000225046 8 6 -0.000013601 -0.000012451 0.000225038 9 1 -0.000000735 0.000001699 -0.000002559 10 1 0.000011597 0.000003245 -0.000024118 11 1 0.000011598 -0.000003237 -0.000024116 12 1 -0.000000734 -0.000001698 -0.000002556 13 1 -0.000006666 -0.000002001 0.000049683 14 1 -0.000006664 0.000001976 0.000049683 15 8 -0.000319127 0.000000023 -0.000166628 16 8 0.000329813 0.000000051 -0.000188663 17 16 0.000061432 -0.000000014 0.000033288 18 1 -0.000004328 -0.000030028 0.000009324 19 1 -0.000004332 0.000030026 0.000009341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329813 RMS 0.000091578 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 = 0.049820814 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 20.27313 # 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 -0.742483 0.709663 -0.111412 2 6 0 -0.742441 -0.709668 -0.111659 3 6 0 -1.945660 -1.409097 -0.174017 4 6 0 -3.152928 -0.697927 -0.233508 5 6 0 -3.152969 0.697823 -0.233264 6 6 0 -1.945742 1.409043 -0.173525 7 6 0 0.601688 1.348697 -0.028379 8 6 0 0.601767 -1.348652 -0.028850 9 1 0 -1.951040 -2.497504 -0.174150 10 1 0 -4.095368 -1.242545 -0.279080 11 1 0 -4.095441 1.242402 -0.278646 12 1 0 -1.951186 2.497450 -0.173278 13 1 0 0.818494 1.961094 -0.928370 14 1 0 0.818609 -1.960723 -0.929053 15 8 0 2.679094 0.000243 -0.944011 16 8 0 2.265880 -0.000197 1.512463 17 16 0 1.747114 0.000023 0.162421 18 1 0 0.659621 2.072197 0.811172 19 1 0 0.659743 -2.072441 0.810449 --------------------------------------------------------------------- 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 2.552275 3.816158 4.281108 9 H 3.427896 2.158929 1.088421 2.164841 3.414417 10 H 3.883435 3.399133 2.158709 1.089440 2.157601 11 H 3.399133 3.883435 3.415106 2.157601 1.089440 12 H 2.158929 3.427896 3.906551 3.414417 2.164841 13 H 2.161053 3.199454 4.423548 4.829639 4.225108 14 H 3.199454 2.161053 2.918142 4.225108 4.829639 15 O 3.592170 3.592170 4.895659 5.916479 5.916480 16 O 3.491578 3.491578 4.750397 5.735740 5.735740 17 S 2.603203 2.603203 3.966785 4.965310 4.965310 18 H 2.161840 3.249026 4.458418 4.827056 4.185163 19 H 3.249026 2.161840 2.863096 4.185163 4.827056 6 7 8 9 10 6 C 0.000000 7 C 2.552275 0.000000 8 C 3.757075 2.697348 0.000000 9 H 3.906551 4.618542 2.803176 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 2.803176 4.618542 4.994954 4.312340 13 H 2.918142 1.109963 3.436644 5.302666 5.901772 14 H 4.423549 3.436645 1.109963 2.920440 5.008534 15 O 4.895659 2.640516 2.640516 5.316913 6.919536 16 O 4.750397 2.638796 2.638796 5.183012 6.724472 17 S 3.966785 1.779698 1.779698 4.475183 5.989448 18 H 2.863096 1.109799 3.522951 5.354304 5.897973 19 H 4.458418 3.522951 1.109799 2.822463 4.948421 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.008534 2.920440 0.000000 14 H 5.901773 5.302666 3.921817 0.000000 15 O 6.919536 5.316913 2.703149 2.703149 0.000000 16 O 6.724472 5.183012 3.449530 3.449530 2.490986 17 S 5.989448 4.475183 2.428572 2.428572 1.446644 18 H 4.948421 2.822463 1.750311 4.395236 3.384070 19 H 5.897972 5.354304 4.395236 1.750311 3.384070 16 17 18 19 16 O 0.000000 17 S 1.446282 0.000000 18 H 2.714165 2.428461 0.000000 19 H 2.714165 2.428461 4.144638 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265706 0.6766290 0.6007651 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9968310586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.101507517170 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 -0.000022756 0.000011945 0.000093086 2 6 -0.000022757 -0.000011981 0.000093081 3 6 -0.000007388 0.000018731 -0.000025433 4 6 0.000014933 -0.000008390 -0.000151163 5 6 0.000014933 0.000008442 -0.000151171 6 6 -0.000007390 -0.000018722 -0.000025448 7 6 -0.000010318 0.000011107 0.000195751 8 6 -0.000010319 -0.000011177 0.000195748 9 1 -0.000000544 0.000001686 -0.000002222 10 1 0.000011787 0.000003237 -0.000020768 11 1 0.000011785 -0.000003229 -0.000020771 12 1 -0.000000545 -0.000001686 -0.000002225 13 1 -0.000006356 -0.000004188 0.000046211 14 1 -0.000006357 0.000004179 0.000046211 15 8 -0.000287003 0.000000012 -0.000133310 16 8 0.000279612 0.000000028 -0.000177074 17 16 0.000056252 0.000000008 0.000029245 18 1 -0.000003785 -0.000028672 0.000005125 19 1 -0.000003785 0.000028668 0.000005128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287003 RMS 0.000080036 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 = 0.057221428 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 20.51745 # 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 -0.743199 0.709642 -0.105378 2 6 0 -0.743157 -0.709649 -0.105626 3 6 0 -1.945992 -1.409069 -0.175653 4 6 0 -3.152830 -0.697931 -0.243264 5 6 0 -3.152871 0.697831 -0.243021 6 6 0 -1.946074 1.409016 -0.175162 7 6 0 0.600406 1.348927 -0.015824 8 6 0 0.600486 -1.348886 -0.016295 9 1 0 -1.951348 -2.497478 -0.175870 10 1 0 -4.094934 -1.242548 -0.295335 11 1 0 -4.095007 1.242410 -0.294902 12 1 0 -1.951495 2.497425 -0.174999 13 1 0 0.817032 1.969953 -0.909946 14 1 0 0.817148 -1.969587 -0.910633 15 8 0 2.667575 0.000245 -0.953330 16 8 0 2.280585 -0.000196 1.507425 17 16 0 1.747433 0.000023 0.162955 18 1 0 0.657178 2.064631 0.830514 19 1 0 0.657299 -2.064882 0.829793 --------------------------------------------------------------------- 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 2.552168 3.816102 4.281138 9 H 3.427859 2.158933 1.088422 2.164826 3.414406 10 H 3.883460 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 3.203340 4.426204 4.829273 4.221756 14 H 3.203340 2.161026 2.913643 4.221756 4.829273 15 O 3.585477 3.585477 4.886302 5.904978 5.904978 16 O 3.499753 3.499753 4.762523 5.750978 5.750978 17 S 2.603615 2.603615 3.967566 4.966361 4.966361 18 H 2.161700 3.245601 4.455946 4.827102 4.187731 19 H 3.245601 2.161700 2.866729 4.187732 4.827102 6 7 8 9 10 6 C 0.000000 7 C 2.552168 0.000000 8 C 3.757157 2.697813 0.000000 9 H 3.906498 4.618647 2.802960 0.000000 10 H 3.415089 5.370297 4.704905 2.486782 0.000000 11 H 2.158705 4.704905 5.370297 4.312332 2.484959 12 H 1.088422 2.802960 4.618647 4.994903 4.312332 13 H 2.913643 1.109980 3.443864 5.306670 5.901299 14 H 4.426203 3.443864 1.109980 2.912579 5.003572 15 O 4.886302 2.640274 2.640274 5.308250 6.907172 16 O 4.762523 2.638829 2.638829 5.194146 6.740966 17 S 3.967566 1.779656 1.779656 4.475857 5.990598 18 H 2.866729 1.109840 3.517442 5.350706 5.898096 19 H 4.455946 3.517442 1.109840 2.829053 4.952360 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 5.003572 2.912579 0.000000 14 H 5.901298 5.306669 3.939541 0.000000 15 O 6.907172 5.308250 2.702987 2.702987 0.000000 16 O 6.740966 5.194147 3.444874 3.444874 2.490999 17 S 5.990598 4.475857 2.428453 2.428453 1.446635 18 H 4.952360 2.829053 1.750348 4.396829 3.389025 19 H 5.898096 5.350707 4.396829 1.750348 3.389025 16 17 18 19 16 O 0.000000 17 S 1.446323 0.000000 18 H 2.712410 2.428353 0.000000 19 H 2.712410 2.428353 4.129513 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268063 0.6764027 0.6005454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9836679467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.101545429678 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=1.33D-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 -0.000020635 0.000012080 0.000078822 2 6 -0.000020634 -0.000012106 0.000078816 3 6 -0.000005355 0.000018580 -0.000021601 4 6 0.000016790 -0.000008346 -0.000128010 5 6 0.000016789 0.000008392 -0.000127998 6 6 -0.000005351 -0.000018574 -0.000021594 7 6 -0.000007103 0.000009992 0.000166596 8 6 -0.000007102 -0.000010049 0.000166592 9 1 -0.000000386 0.000001674 -0.000001886 10 1 0.000011907 0.000003228 -0.000017464 11 1 0.000011908 -0.000003221 -0.000017465 12 1 -0.000000384 -0.000001674 -0.000001885 13 1 -0.000006062 -0.000006342 0.000042696 14 1 -0.000006062 0.000006318 0.000042699 15 8 -0.000254085 0.000000014 -0.000100938 16 8 0.000230402 0.000000046 -0.000164685 17 16 0.000051858 -0.000000014 0.000025360 18 1 -0.000003246 -0.000027256 0.000000964 19 1 -0.000003249 0.000027257 0.000000981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254085 RMS 0.000068704 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 = 0.066979881 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 20.76177 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001426 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 -0.697496 0.732863 -0.667188 2 6 0 -0.697394 -0.732579 -0.667394 3 6 0 -1.846279 -1.414281 -0.077726 4 6 0 -2.895905 -0.725345 0.426543 5 6 0 -2.896018 0.725011 0.426730 6 6 0 -1.846494 1.414238 -0.077354 7 6 0 0.429233 1.422152 -1.023345 8 6 0 0.429421 -1.421613 -1.023796 9 1 0 -1.828180 -2.504159 -0.078178 10 1 0 -3.763456 -1.231708 0.848569 11 1 0 -3.763650 1.231132 0.848878 12 1 0 -1.828561 2.504118 -0.077528 13 1 0 1.142216 1.089712 -1.772273 14 1 0 1.142303 -1.088875 -1.772697 15 8 0 3.084210 0.000059 -0.202197 16 8 0 1.377150 -0.000375 1.724191 17 16 0 1.775452 -0.000032 0.359259 18 1 0 0.543689 2.476122 -0.797956 19 1 0 0.544045 -2.475628 -0.798706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465441 0.000000 3 C 2.505473 1.460262 0.000000 4 C 2.855805 2.455647 1.353009 0.000000 5 C 2.455649 2.855804 2.435774 1.450357 0.000000 6 C 1.460264 2.505474 2.828519 2.435773 1.353009 7 C 1.368023 2.457408 3.757327 4.215503 3.694051 8 C 2.457413 1.368029 2.464531 3.694058 4.215514 9 H 3.479036 2.182739 1.090029 2.135172 3.438423 10 H 3.944258 3.456590 2.137036 1.089566 2.181548 11 H 3.456591 3.944257 3.396044 2.181548 1.089565 12 H 2.182739 3.479035 3.918439 3.438422 2.135172 13 H 2.175568 2.815256 4.251185 4.943243 4.612586 14 H 2.815269 2.175575 3.451150 4.612584 4.943247 15 O 3.880016 3.879910 5.130846 6.056674 6.056751 16 O 3.249690 3.249544 3.954305 4.524209 4.524329 17 S 2.776004 2.775898 3.912543 4.727809 4.727882 18 H 2.143967 3.442833 4.622329 4.855883 4.049423 19 H 3.442839 2.143977 2.712917 4.049442 4.855905 6 7 8 9 10 6 C 0.000000 7 C 2.464527 0.000000 8 C 3.757338 2.843766 0.000000 9 H 3.918440 4.626573 2.676352 0.000000 10 H 3.396043 5.303365 4.595871 2.494651 0.000000 11 H 2.137035 4.595865 5.303376 4.307885 2.462840 12 H 1.090028 2.676351 4.626583 5.008277 4.307885 13 H 3.451153 1.086165 2.715704 4.960758 6.026892 14 H 4.251196 2.715742 1.086171 3.701107 5.563983 15 O 5.131017 3.121784 3.121552 5.515258 7.036469 16 O 3.954564 3.235905 3.235667 4.448776 5.358053 17 S 3.912707 2.397187 2.396984 4.410008 5.695257 18 H 2.712903 1.083860 3.905945 5.563007 5.916972 19 H 4.622346 3.905936 1.083860 2.479400 4.776549 11 12 13 14 15 11 H 0.000000 12 H 2.494652 0.000000 13 H 5.563987 3.701111 0.000000 14 H 6.026894 4.960769 2.178587 0.000000 15 O 7.036582 5.515539 2.724670 2.724565 0.000000 16 O 5.358227 4.449187 3.669979 3.669906 2.573913 17 S 5.695361 4.410267 2.476279 2.476225 1.424107 18 H 4.776529 2.479389 1.797126 3.744018 3.597230 19 H 5.916996 5.563024 3.743968 1.797124 3.596845 16 17 18 19 16 O 0.000000 17 S 1.421860 0.000000 18 H 3.631655 2.997953 0.000000 19 H 3.631247 2.997636 4.951751 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899327 0.6992599 0.6531838 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4187848499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.chk" B after Tr= 0.014232 0.000009 -0.026969 Rot= 0.999997 0.000008 -0.002402 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) = 0.376911740631E-02 A.U. after 20 cycles NFock= 19 Conv=0.69D-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=9.49D-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=5.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-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= 38 RMS=6.72D-08 Max=8.61D-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=2.66D-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 -0.000163664 0.000129680 -0.000140117 2 6 -0.000167865 -0.000131209 -0.000144311 3 6 0.000014380 -0.000135291 0.000076885 4 6 -0.000061987 0.000029547 0.000117158 5 6 -0.000061307 -0.000029478 0.000116683 6 6 0.000013754 0.000134965 0.000077017 7 6 -0.001471320 0.001538141 -0.002358407 8 6 -0.001468823 -0.001537913 -0.002357091 9 1 -0.000014094 -0.000010405 0.000025036 10 1 -0.000000380 0.000009396 0.000013575 11 1 -0.000000658 -0.000009314 0.000013749 12 1 -0.000014183 0.000010662 0.000025110 13 1 -0.000085593 0.000108485 0.000234237 14 1 -0.000087875 -0.000108551 0.000232915 15 8 0.000432220 0.000000549 -0.000401609 16 8 -0.000247396 0.000000048 0.000984048 17 16 0.003904833 0.000002304 0.004242613 18 1 -0.000258958 0.000146396 -0.000378136 19 1 -0.000261083 -0.000148013 -0.000379355 ------------------------------------------------------------------- Cartesian Forces: Max 0.004242613 RMS 0.000987882 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 = 0.000004545 at pt 19 Maximum DWI gradient std dev = 0.056077276 at pt 20 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.24426 # 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 -0.696180 0.735012 -0.668756 2 6 0 -0.696086 -0.734732 -0.668974 3 6 0 -1.847279 -1.414822 -0.076703 4 6 0 -2.895726 -0.726124 0.426995 5 6 0 -2.895837 0.725790 0.427180 6 6 0 -1.847489 1.414776 -0.076330 7 6 0 0.417747 1.430438 -1.036377 8 6 0 0.417925 -1.429906 -1.036837 9 1 0 -1.829042 -2.504795 -0.076764 10 1 0 -3.763690 -1.231360 0.849553 11 1 0 -3.763883 1.230785 0.849858 12 1 0 -1.829418 2.504752 -0.076114 13 1 0 1.147593 1.089078 -1.764087 14 1 0 1.147655 -1.088249 -1.764530 15 8 0 3.086235 0.000063 -0.203902 16 8 0 1.376175 -0.000374 1.728672 17 16 0 1.783951 -0.000028 0.368524 18 1 0 0.527215 2.486908 -0.821102 19 1 0 0.527532 -2.486429 -0.821888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469745 0.000000 3 C 2.509451 1.462379 0.000000 4 C 2.858949 2.457567 1.351761 0.000000 5 C 2.457570 2.858948 2.436307 1.451914 0.000000 6 C 1.462382 2.509451 2.829599 2.436307 1.351760 7 C 1.363669 2.462432 3.761226 4.215604 3.690306 8 C 2.462434 1.363675 2.460332 3.690311 4.215612 9 H 3.482841 2.183443 1.090125 2.134305 3.439287 10 H 3.947341 3.458722 2.136408 1.089578 2.182202 11 H 3.458725 3.947339 3.395751 2.182202 1.089578 12 H 2.183445 3.482841 3.919615 3.439286 2.134305 13 H 2.173617 2.815086 4.252768 4.944110 4.613345 14 H 2.815090 2.173614 3.453265 4.613333 4.944103 15 O 3.881095 3.881001 5.133969 6.058814 6.058888 16 O 3.253168 3.253038 3.956096 4.524401 4.524519 17 S 2.786984 2.786894 3.922461 4.736033 4.736102 18 H 2.142205 3.449431 4.627727 4.857762 4.046854 19 H 3.449435 2.142210 2.709865 4.046860 4.857775 6 7 8 9 10 6 C 0.000000 7 C 2.460331 0.000000 8 C 3.761235 2.860344 0.000000 9 H 3.919615 4.631951 2.669454 0.000000 10 H 3.395751 5.303425 4.591709 2.494507 0.000000 11 H 2.136408 4.591706 5.303434 4.307760 2.462145 12 H 1.090125 2.669457 4.631961 5.009547 4.307760 13 H 3.453277 1.085709 2.721504 4.962191 6.027955 14 H 4.252769 2.721536 1.085713 3.703496 5.565539 15 O 5.134133 3.140034 3.139820 5.518190 7.039008 16 O 3.956348 3.257499 3.257276 4.450296 5.357834 17 S 3.922617 2.426210 2.426029 4.418807 5.702971 18 H 2.709866 1.083723 3.924273 5.569837 5.918486 19 H 4.627741 3.924271 1.083724 2.471637 4.773207 11 12 13 14 15 11 H 0.000000 12 H 2.494508 0.000000 13 H 5.565553 3.703509 0.000000 14 H 6.027947 4.962193 2.177327 0.000000 15 O 7.039119 5.518463 2.716333 2.716261 0.000000 16 O 5.358009 4.450700 3.665859 3.665809 2.580533 17 S 5.703073 4.419056 2.477728 2.477704 1.422538 18 H 4.773204 2.471648 1.796668 3.749233 3.621314 19 H 5.918501 5.569854 3.749195 1.796673 3.620982 16 17 18 19 16 O 0.000000 17 S 1.419959 0.000000 18 H 3.661783 3.029760 0.000000 19 H 3.661423 3.029498 4.973337 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745378 0.6972303 0.6517035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1107618414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.chk" B after Tr= -0.000256 0.000000 -0.000268 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) = 0.318234796066E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-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=5.14D-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= 38 RMS=5.13D-08 Max=6.14D-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=2.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053575 0.000358003 -0.000336510 2 6 0.000053117 -0.000358392 -0.000337093 3 6 -0.000141933 -0.000160273 0.000195343 4 6 -0.000024364 -0.000083965 0.000163883 5 6 -0.000024160 0.000084003 0.000163759 6 6 -0.000141322 0.000159992 0.000195645 7 6 -0.002753461 0.002282610 -0.003672854 8 6 -0.002755136 -0.002283149 -0.003675436 9 1 -0.000020903 -0.000013908 0.000035767 10 1 -0.000002429 0.000010732 0.000024770 11 1 -0.000002417 -0.000010700 0.000024712 12 1 -0.000020828 0.000013878 0.000035792 13 1 -0.000011411 0.000081901 0.000245065 14 1 -0.000011237 -0.000081974 0.000244903 15 8 0.000712011 0.000000516 -0.000608378 16 8 -0.000337490 -0.000000174 0.001651346 17 16 0.006243977 0.000000708 0.006823696 18 1 -0.000407725 0.000216977 -0.000587092 19 1 -0.000407865 -0.000216785 -0.000587318 ------------------------------------------------------------------- Cartesian Forces: Max 0.006823696 RMS 0.001588574 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 = 0.000003103 at pt 14 Maximum DWI gradient std dev = 0.030277374 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 0.48849 # 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 -0.695213 0.736831 -0.670255 2 6 0 -0.695120 -0.736552 -0.670475 3 6 0 -1.848201 -1.415270 -0.075817 4 6 0 -2.895624 -0.726751 0.427531 5 6 0 -2.895735 0.726418 0.427715 6 6 0 -1.848409 1.415223 -0.075443 7 6 0 0.406595 1.438345 -1.049582 8 6 0 0.406768 -1.437813 -1.050051 9 1 0 -1.829844 -2.505320 -0.075308 10 1 0 -3.763826 -1.231044 0.850738 11 1 0 -3.764019 1.230470 0.851040 12 1 0 -1.830217 2.505276 -0.074657 13 1 0 1.151649 1.089361 -1.757412 14 1 0 1.151712 -1.088534 -1.757858 15 8 0 3.088254 0.000064 -0.205538 16 8 0 1.375331 -0.000375 1.733359 17 16 0 1.792527 -0.000028 0.377933 18 1 0 0.509794 2.497544 -0.845649 19 1 0 0.510107 -2.497062 -0.846443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473382 0.000000 3 C 2.512822 1.464197 0.000000 4 C 2.861646 2.459254 1.350746 0.000000 5 C 2.459257 2.861644 2.436739 1.453169 0.000000 6 C 1.464199 2.512822 2.830493 2.436739 1.350745 7 C 1.360143 2.467321 3.765028 4.215940 3.687089 8 C 2.467323 1.360148 2.456527 3.687093 4.215948 9 H 3.486100 2.184116 1.090205 2.133552 3.439954 10 H 3.949980 3.460574 2.135899 1.089583 2.182702 11 H 3.460577 3.949978 3.395492 2.182701 1.089583 12 H 2.184118 3.486100 3.920587 3.439954 2.133551 13 H 2.171886 2.815306 4.254414 4.944963 4.613873 14 H 2.815309 2.171884 3.454778 4.613864 4.944957 15 O 3.882449 3.882356 5.136982 6.061010 6.061083 16 O 3.256990 3.256861 3.958055 4.524806 4.524923 17 S 2.798304 2.798216 3.932390 4.744401 4.744470 18 H 2.140775 3.455703 4.632806 4.859418 4.044252 19 H 3.455706 2.140779 2.706613 4.044257 4.859430 6 7 8 9 10 6 C 0.000000 7 C 2.456526 0.000000 8 C 3.765037 2.876158 0.000000 9 H 3.920587 4.637172 2.663105 0.000000 10 H 3.395492 5.303703 4.587985 2.494319 0.000000 11 H 2.135899 4.587983 5.303711 4.307585 2.461514 12 H 1.090205 2.663109 4.637181 5.010596 4.307585 13 H 3.454787 1.085320 2.727970 4.963921 6.028982 14 H 4.254415 2.727998 1.085324 3.705122 5.566650 15 O 5.137143 3.157904 3.157699 5.521014 7.041474 16 O 3.958305 3.279196 3.278981 4.451873 5.357658 17 S 3.932543 2.455101 2.454933 4.427582 5.710692 18 H 2.706614 1.083578 3.942009 5.576377 5.919792 19 H 4.632819 3.942006 1.083579 2.463755 4.769668 11 12 13 14 15 11 H 0.000000 12 H 2.494320 0.000000 13 H 5.566662 3.705133 0.000000 14 H 6.028975 4.963923 2.177895 0.000000 15 O 7.041584 5.521284 2.710226 2.710155 0.000000 16 O 5.357833 4.452274 3.663747 3.663700 2.587166 17 S 5.710792 4.427827 2.481369 2.481349 1.421038 18 H 4.769666 2.463766 1.796182 3.755548 3.646314 19 H 5.919806 5.576393 3.755512 1.796186 3.645989 16 17 18 19 16 O 0.000000 17 S 1.418179 0.000000 18 H 3.693242 3.062747 0.000000 19 H 3.692891 3.062495 4.994606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9593135 0.6951217 0.6502318 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7987858768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = 0.238195001430E-02 A.U. after 15 cycles NFock= 14 Conv=0.86D-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= 38 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 0.000081227 0.000411497 -0.000428843 2 6 0.000080937 -0.000411802 -0.000429421 3 6 -0.000208726 -0.000147467 0.000221006 4 6 -0.000027992 -0.000103805 0.000216387 5 6 -0.000027809 0.000103855 0.000216326 6 6 -0.000208236 0.000147210 0.000221200 7 6 -0.003400997 0.002601085 -0.004497851 8 6 -0.003402322 -0.002601018 -0.004500586 9 1 -0.000023009 -0.000012972 0.000043052 10 1 -0.000000807 0.000010524 0.000036444 11 1 -0.000000791 -0.000010499 0.000036408 12 1 -0.000022945 0.000012942 0.000043075 13 1 -0.000007633 0.000089732 0.000218019 14 1 -0.000007667 -0.000089822 0.000217963 15 8 0.000876073 0.000000431 -0.000698160 16 8 -0.000336589 -0.000000371 0.002127670 17 16 0.007666396 0.000000410 0.008435849 18 1 -0.000514498 0.000253013 -0.000739158 19 1 -0.000514611 -0.000252942 -0.000739383 ------------------------------------------------------------------- Cartesian Forces: Max 0.008435849 RMS 0.001946328 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 = 0.000002226 at pt 67 Maximum DWI gradient std dev = 0.016391707 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.73276 # 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 -0.694580 0.738333 -0.671710 2 6 0 -0.694488 -0.738055 -0.671932 3 6 0 -1.849066 -1.415606 -0.075070 4 6 0 -2.895602 -0.727240 0.428161 5 6 0 -2.895712 0.726906 0.428346 6 6 0 -1.849273 1.415559 -0.074695 7 6 0 0.395755 1.445743 -1.062994 8 6 0 0.395924 -1.445211 -1.063470 9 1 0 -1.830585 -2.505718 -0.073836 10 1 0 -3.763859 -1.230775 0.852150 11 1 0 -3.764051 1.230201 0.852452 12 1 0 -1.830956 2.505673 -0.073184 13 1 0 1.154298 1.090371 -1.752469 14 1 0 1.154361 -1.089545 -1.752917 15 8 0 3.090274 0.000065 -0.207056 16 8 0 1.374680 -0.000376 1.738295 17 16 0 1.801167 -0.000027 0.387488 18 1 0 0.491597 2.507812 -0.871489 19 1 0 0.491907 -2.507327 -0.872291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476388 0.000000 3 C 2.515606 1.465732 0.000000 4 C 2.863934 2.460737 1.349936 0.000000 5 C 2.460739 2.863933 2.437059 1.454146 0.000000 6 C 1.465734 2.515606 2.831165 2.437059 1.349936 7 C 1.357336 2.471949 3.768625 4.216447 3.684369 8 C 2.471951 1.357340 2.453119 3.684372 4.216454 9 H 3.488815 2.184735 1.090269 2.132897 3.440428 10 H 3.952216 3.462172 2.135493 1.089580 2.183072 11 H 3.462175 3.952214 3.395256 2.183072 1.089580 12 H 2.184736 3.488815 3.921322 3.440428 2.132897 13 H 2.170328 2.815797 4.256030 4.945761 4.614179 14 H 2.815800 2.170326 3.455729 4.614170 4.945755 15 O 3.884078 3.883986 5.139905 6.063265 6.063337 16 O 3.261234 3.261107 3.960266 4.525493 4.525611 17 S 2.809951 2.809866 3.942337 4.752908 4.752975 18 H 2.139622 3.461542 4.637478 4.860841 4.041666 19 H 3.461545 2.139626 2.703252 4.041671 4.860852 6 7 8 9 10 6 C 0.000000 7 C 2.453119 0.000000 8 C 3.768633 2.890955 0.000000 9 H 3.921322 4.642097 2.657328 0.000000 10 H 3.395256 5.304141 4.584690 2.494090 0.000000 11 H 2.135493 4.584689 5.304148 4.307365 2.460976 12 H 1.090269 2.657332 4.642106 5.011391 4.307365 13 H 3.455737 1.084922 2.734781 4.965802 6.029928 14 H 4.256030 2.734806 1.084925 3.706044 5.567334 15 O 5.140065 3.175382 3.175183 5.523726 7.043864 16 O 3.960514 3.301026 3.300818 4.453569 5.357585 17 S 3.942488 2.483814 2.483655 4.436319 5.718406 18 H 2.703252 1.083443 3.958839 5.582496 5.920884 19 H 4.637490 3.958835 1.083444 2.455911 4.766008 11 12 13 14 15 11 H 0.000000 12 H 2.494090 0.000000 13 H 5.567345 3.706052 0.000000 14 H 6.029921 4.965804 2.179916 0.000000 15 O 7.043973 5.523993 2.706486 2.706417 0.000000 16 O 5.357760 4.453969 3.663841 3.663795 2.593772 17 S 5.718505 4.436560 2.487333 2.487316 1.419605 18 H 4.766005 2.455921 1.795672 3.762599 3.671973 19 H 5.920898 5.582511 3.762566 1.795676 3.671656 16 17 18 19 16 O 0.000000 17 S 1.416534 0.000000 18 H 3.725830 3.096652 0.000000 19 H 3.725486 3.096410 5.015139 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9443014 0.6929264 0.6487766 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4840557832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.chk" B after Tr= -0.000342 0.000000 -0.000386 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) = 0.146397579761E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-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=2.62D-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= 39 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 0.000048934 0.000396805 -0.000486839 2 6 0.000048715 -0.000397034 -0.000487343 3 6 -0.000241719 -0.000114110 0.000211454 4 6 -0.000040238 -0.000096486 0.000263863 5 6 -0.000040085 0.000096522 0.000263835 6 6 -0.000241328 0.000113886 0.000211576 7 6 -0.003695943 0.002621510 -0.004946840 8 6 -0.003697127 -0.002621161 -0.004949469 9 1 -0.000022686 -0.000010076 0.000046199 10 1 0.000001715 0.000009275 0.000046619 11 1 0.000001730 -0.000009256 0.000046596 12 1 -0.000022632 0.000010048 0.000046213 13 1 -0.000020937 0.000096641 0.000166595 14 1 -0.000020956 -0.000096697 0.000166521 15 8 0.000956239 0.000000347 -0.000692579 16 8 -0.000257373 -0.000000514 0.002440922 17 16 0.008397992 0.000000185 0.009316885 18 1 -0.000577100 0.000255220 -0.000831995 19 1 -0.000577201 -0.000255108 -0.000832214 ------------------------------------------------------------------- Cartesian Forces: Max 0.009316885 RMS 0.002128515 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 = 0.000001577 at pt 45 Maximum DWI gradient std dev = 0.011100164 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.97704 # 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 -0.694251 0.739569 -0.673183 2 6 0 -0.694159 -0.739292 -0.673406 3 6 0 -1.849897 -1.415835 -0.074439 4 6 0 -2.895644 -0.727621 0.428893 5 6 0 -2.895753 0.727287 0.429078 6 6 0 -1.850103 1.415787 -0.074064 7 6 0 0.385164 1.452558 -1.076614 8 6 0 0.385331 -1.452025 -1.077097 9 1 0 -1.831268 -2.505996 -0.072375 10 1 0 -3.763794 -1.230553 0.853792 11 1 0 -3.763985 1.229980 0.854093 12 1 0 -1.831638 2.505949 -0.071723 13 1 0 1.155686 1.091820 -1.749197 14 1 0 1.155748 -1.090995 -1.749648 15 8 0 3.092289 0.000065 -0.208414 16 8 0 1.374284 -0.000377 1.743481 17 16 0 1.809846 -0.000027 0.397174 18 1 0 0.472892 2.517497 -0.898336 19 1 0 0.473199 -2.517007 -0.899145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478861 0.000000 3 C 2.517892 1.467039 0.000000 4 C 2.865894 2.462059 1.349284 0.000000 5 C 2.462061 2.865893 2.437277 1.454908 0.000000 6 C 1.467041 2.517892 2.831622 2.437277 1.349284 7 C 1.355081 2.476231 3.771940 4.217040 3.682057 8 C 2.476233 1.355084 2.450077 3.682059 4.217046 9 H 3.491056 2.185291 1.090322 2.132319 3.440742 10 H 3.954128 3.463571 2.135167 1.089570 2.183349 11 H 3.463573 3.954126 3.395032 2.183349 1.089570 12 H 2.185292 3.491055 3.921828 3.440741 2.132318 13 H 2.168906 2.816420 4.257544 4.946485 4.614317 14 H 2.816423 2.168905 3.456263 4.614310 4.946479 15 O 3.885970 3.885880 5.142755 6.065561 6.065633 16 O 3.265980 3.265854 3.962790 4.526511 4.526629 17 S 2.821909 2.821825 3.952297 4.761516 4.761583 18 H 2.138678 3.466882 4.641687 4.862032 4.039139 19 H 3.466885 2.138681 2.699907 4.039144 4.862043 6 7 8 9 10 6 C 0.000000 7 C 2.450077 0.000000 8 C 3.771947 2.904583 0.000000 9 H 3.921828 4.646634 2.652099 0.000000 10 H 3.395032 5.304658 4.581770 2.493831 0.000000 11 H 2.135168 4.581768 5.304664 4.307117 2.460533 12 H 1.090321 2.652103 4.646642 5.011945 4.307117 13 H 3.456269 1.084529 2.741589 4.967686 6.030775 14 H 4.257544 2.741612 1.084532 3.706445 5.567698 15 O 5.142914 3.192497 3.192304 5.526325 7.046175 16 O 3.963037 3.322998 3.322796 4.455449 5.357679 17 S 3.952446 2.512324 2.512174 4.445005 5.726094 18 H 2.699906 1.083317 3.974510 5.588098 5.921768 19 H 4.641698 3.974505 1.083317 2.448313 4.762337 11 12 13 14 15 11 H 0.000000 12 H 2.493832 0.000000 13 H 5.567707 3.706451 0.000000 14 H 6.030768 4.967687 2.182815 0.000000 15 O 7.046283 5.526590 2.704880 2.704812 0.000000 16 O 5.357854 4.455847 3.665990 3.665946 2.600277 17 S 5.726193 4.445243 2.495389 2.495375 1.418237 18 H 4.762334 2.448321 1.795196 3.769912 3.697932 19 H 5.921780 5.588112 3.769883 1.795199 3.697621 16 17 18 19 16 O 0.000000 17 S 1.415012 0.000000 18 H 3.759175 3.131089 0.000000 19 H 3.758837 3.130856 5.034505 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295371 0.6906471 0.6473443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1683352957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = 0.495010009445E-03 A.U. after 13 cycles NFock= 12 Conv=0.85D-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=2.97D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.26D-08 Max=6.98D-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 -0.000016704 0.000349905 -0.000532700 2 6 -0.000016876 -0.000350071 -0.000533138 3 6 -0.000255387 -0.000074838 0.000185784 4 6 -0.000053474 -0.000078835 0.000305883 5 6 -0.000053349 0.000078851 0.000305871 6 6 -0.000255082 0.000074650 0.000185856 7 6 -0.003761514 0.002452170 -0.005134460 8 6 -0.003762565 -0.002451597 -0.005136874 9 1 -0.000021180 -0.000006582 0.000046257 10 1 0.000004486 0.000007582 0.000055042 11 1 0.000004500 -0.000007569 0.000055026 12 1 -0.000021138 0.000006558 0.000046265 13 1 -0.000042352 0.000097595 0.000107481 14 1 -0.000042369 -0.000097627 0.000107405 15 8 0.000979564 0.000000259 -0.000618551 16 8 -0.000121253 -0.000000620 0.002631526 17 16 0.008638531 0.000000030 0.009674582 18 1 -0.000601871 0.000234733 -0.000875522 19 1 -0.000601967 -0.000234593 -0.000875733 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674582 RMS 0.002189439 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 = 0.000001112 at pt 45 Maximum DWI gradient std dev = 0.008588706 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.22132 # 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 -0.694220 0.740581 -0.674740 2 6 0 -0.694129 -0.740304 -0.674965 3 6 0 -1.850713 -1.415967 -0.073909 4 6 0 -2.895735 -0.727918 0.429737 5 6 0 -2.895844 0.727584 0.429921 6 6 0 -1.850918 1.415918 -0.073534 7 6 0 0.374778 1.458726 -1.090452 8 6 0 0.374942 -1.458191 -1.090941 9 1 0 -1.831901 -2.506165 -0.070944 10 1 0 -3.763632 -1.230378 0.855671 11 1 0 -3.763823 1.229806 0.855971 12 1 0 -1.832270 2.506118 -0.070292 13 1 0 1.155914 1.093439 -1.747546 14 1 0 1.155976 -1.092614 -1.747999 15 8 0 3.094301 0.000066 -0.209567 16 8 0 1.374207 -0.000378 1.748930 17 16 0 1.818542 -0.000027 0.406978 18 1 0 0.453955 2.526420 -0.925913 19 1 0 0.454259 -2.525925 -0.926729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480885 0.000000 3 C 2.519757 1.468153 0.000000 4 C 2.867582 2.463247 1.348756 0.000000 5 C 2.463249 2.867580 2.437407 1.455502 0.000000 6 C 1.468155 2.519756 2.831885 2.437407 1.348756 7 C 1.353256 2.480105 3.774920 4.217657 3.680091 8 C 2.480107 1.353259 2.447381 3.680093 4.217662 9 H 3.492886 2.185779 1.090364 2.131804 3.440926 10 H 3.955772 3.464804 2.134906 1.089556 2.183560 11 H 3.464806 3.955770 3.394817 2.183560 1.089556 12 H 2.185780 3.492885 3.922130 3.440926 2.131804 13 H 2.167583 2.817038 4.258871 4.947096 4.614321 14 H 2.817040 2.167582 3.456488 4.614314 4.947090 15 O 3.888142 3.888052 5.145553 6.067883 6.067954 16 O 3.271328 3.271203 3.965695 4.527912 4.528029 17 S 2.834182 2.834101 3.962268 4.770194 4.770260 18 H 2.137899 3.471679 4.645408 4.863015 4.036737 19 H 3.471681 2.137902 2.696703 4.036742 4.863025 6 7 8 9 10 6 C 0.000000 7 C 2.447381 0.000000 8 C 3.774927 2.916916 0.000000 9 H 3.922130 4.650718 2.647413 0.000000 10 H 3.394817 5.305196 4.579191 2.493558 0.000000 11 H 2.134906 4.579190 5.305202 4.306852 2.460184 12 H 1.090364 2.647416 4.650726 5.012283 4.306852 13 H 3.456493 1.084150 2.748065 4.969425 6.031484 14 H 4.258870 2.748085 1.084152 3.706487 5.567820 15 O 5.145711 3.209277 3.209089 5.528823 7.048402 16 O 3.965942 3.345136 3.344939 4.457582 5.358003 17 S 3.962415 2.540612 2.540470 4.453636 5.733739 18 H 2.696702 1.083195 3.988809 5.593122 5.922466 19 H 4.645418 3.988805 1.083196 2.441165 4.758781 11 12 13 14 15 11 H 0.000000 12 H 2.493558 0.000000 13 H 5.567828 3.706492 0.000000 14 H 6.031477 4.969425 2.186053 0.000000 15 O 7.048511 5.529087 2.705215 2.705148 0.000000 16 O 5.358179 4.457980 3.670072 3.670029 2.606614 17 S 5.733837 4.453872 2.505338 2.505327 1.416930 18 H 4.758778 2.441172 1.794787 3.777044 3.723848 19 H 5.922478 5.593135 3.777017 1.794790 3.723543 16 17 18 19 16 O 0.000000 17 S 1.413602 0.000000 18 H 3.792935 3.165696 0.000000 19 H 3.792604 3.165471 5.052345 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150368 0.6882835 0.6459386 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8527355708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.479487283087E-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=1.46D-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= 39 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 -0.000099154 0.000293324 -0.000578977 2 6 -0.000099297 -0.000293431 -0.000579357 3 6 -0.000259253 -0.000038683 0.000154525 4 6 -0.000063182 -0.000059831 0.000342499 5 6 -0.000063087 0.000059822 0.000342492 6 6 -0.000259020 0.000038528 0.000154566 7 6 -0.003681225 0.002169763 -0.005138637 8 6 -0.003682148 -0.002169026 -0.005140772 9 1 -0.000019210 -0.000003320 0.000044235 10 1 0.000007243 0.000005833 0.000061893 11 1 0.000007255 -0.000005826 0.000061881 12 1 -0.000019179 0.000003301 0.000044237 13 1 -0.000065087 0.000090657 0.000048761 14 1 -0.000065105 -0.000090670 0.000048691 15 8 0.000966010 0.000000168 -0.000498205 16 8 0.000053301 -0.000000700 0.002730652 17 16 0.008533750 -0.000000067 0.009660760 18 1 -0.000596259 0.000200547 -0.000879523 19 1 -0.000596354 -0.000200389 -0.000879721 ------------------------------------------------------------------- Cartesian Forces: Max 0.009660760 RMS 0.002167664 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= -0.0001846158 Current lowest Hessian eigenvalue = 0.0000548247 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 = 0.007309138 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.46561 # 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 -0.694500 0.741406 -0.676450 2 6 0 -0.694409 -0.741128 -0.676675 3 6 0 -1.851529 -1.416018 -0.073467 4 6 0 -2.895861 -0.728149 0.430704 5 6 0 -2.895970 0.727815 0.430889 6 6 0 -1.851733 1.415969 -0.073092 7 6 0 0.364565 1.464193 -1.104515 8 6 0 0.364727 -1.463657 -1.105010 9 1 0 -1.832493 -2.506244 -0.069556 10 1 0 -3.763371 -1.230246 0.857806 11 1 0 -3.763562 1.229674 0.858106 12 1 0 -1.832861 2.506196 -0.068904 13 1 0 1.155063 1.094978 -1.747470 14 1 0 1.155125 -1.094152 -1.747925 15 8 0 3.096314 0.000066 -0.210469 16 8 0 1.374517 -0.000380 1.754657 17 16 0 1.827230 -0.000027 0.416890 18 1 0 0.435061 2.534434 -0.953954 19 1 0 0.435362 -2.533935 -0.954777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482534 0.000000 3 C 2.521266 1.469102 0.000000 4 C 2.869037 2.464315 1.348326 0.000000 5 C 2.464316 2.869036 2.437469 1.455964 0.000000 6 C 1.469103 2.521265 2.831986 2.437468 1.348326 7 C 1.351769 2.483529 3.777532 4.218251 3.678425 8 C 2.483531 1.351772 2.445023 3.678427 4.218255 9 H 3.494363 2.186198 1.090399 2.131346 3.441012 10 H 3.957187 3.465891 2.134695 1.089538 2.183723 11 H 3.465892 3.957185 3.394611 2.183723 1.089538 12 H 2.186199 3.494363 3.922261 3.441012 2.131346 13 H 2.166329 2.817523 4.259927 4.947547 4.614209 14 H 2.817524 2.166328 3.456497 4.614203 4.947541 15 O 3.890629 3.890540 5.148321 6.070219 6.070291 16 O 3.277401 3.277276 3.969060 4.529749 4.529867 17 S 2.846794 2.846714 3.972247 4.778906 4.778972 18 H 2.137257 3.475902 4.648636 4.863822 4.034530 19 H 3.475904 2.137260 2.693755 4.034535 4.863832 6 7 8 9 10 6 C 0.000000 7 C 2.445023 0.000000 8 C 3.777538 2.927850 0.000000 9 H 3.922261 4.654307 2.643280 0.000000 10 H 3.394611 5.305711 4.576934 2.493283 0.000000 11 H 2.134695 4.576933 5.305716 4.306584 2.459921 12 H 1.090399 2.643282 4.654314 5.012440 4.306584 13 H 3.456501 1.083789 2.753906 4.970884 6.032009 14 H 4.259926 2.753923 1.083791 3.706317 5.567761 15 O 5.148478 3.225746 3.225563 5.531237 7.050543 16 O 3.969307 3.367468 3.367276 4.460047 5.358620 17 S 3.972392 2.568658 2.568523 4.462211 5.741313 18 H 2.693754 1.083076 4.001562 5.597535 5.923017 19 H 4.648646 4.001557 1.083076 2.434656 4.755463 11 12 13 14 15 11 H 0.000000 12 H 2.493284 0.000000 13 H 5.567768 3.706320 0.000000 14 H 6.032002 4.970883 2.189130 0.000000 15 O 7.050651 5.531500 2.707335 2.707268 0.000000 16 O 5.358795 4.460445 3.675985 3.675942 2.612720 17 S 5.741410 4.462446 2.517003 2.516995 1.415681 18 H 4.755459 2.434662 1.794466 3.783586 3.749408 19 H 5.923028 5.597547 3.783562 1.794469 3.749109 16 17 18 19 16 O 0.000000 17 S 1.412292 0.000000 18 H 3.826805 3.200132 0.000000 19 H 3.826479 3.199915 5.068369 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9008049 0.6858343 0.6445610 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5379127166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.142897740233E-02 A.U. after 13 cycles NFock= 12 Conv=0.46D-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=7.55D-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=9.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 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 -0.000189889 0.000238168 -0.000630819 2 6 -0.000190011 -0.000238215 -0.000631147 3 6 -0.000258645 -0.000010514 0.000122220 4 6 -0.000067317 -0.000043147 0.000374269 5 6 -0.000067250 0.000043114 0.000374262 6 6 -0.000258475 0.000010391 0.000122245 7 6 -0.003508662 0.001829099 -0.005014273 8 6 -0.003509472 -0.001828251 -0.005016105 9 1 -0.000017176 -0.000000731 0.000040930 10 1 0.000009946 0.000004271 0.000067557 11 1 0.000009955 -0.000004271 0.000067547 12 1 -0.000017154 0.000000715 0.000040930 13 1 -0.000085807 0.000076608 -0.000005222 14 1 -0.000085824 -0.000076606 -0.000005282 15 8 0.000930207 0.000000079 -0.000349448 16 8 0.000250515 -0.000000756 0.002762789 17 16 0.008190605 -0.000000125 0.009386526 18 1 -0.000567726 0.000159952 -0.000853401 19 1 -0.000567820 -0.000159783 -0.000853580 ------------------------------------------------------------------- Cartesian Forces: Max 0.009386526 RMS 0.002090608 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 = 0.000000540 at pt 45 Maximum DWI gradient std dev = 0.006533110 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.70989 # 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 -0.695116 0.742073 -0.678386 2 6 0 -0.695026 -0.741795 -0.678612 3 6 0 -1.852362 -1.416008 -0.073107 4 6 0 -2.896008 -0.728329 0.431811 5 6 0 -2.896117 0.727996 0.431996 6 6 0 -1.852566 1.415958 -0.072732 7 6 0 0.354510 1.468916 -1.118803 8 6 0 0.354669 -1.468377 -1.119303 9 1 0 -1.833054 -2.506253 -0.068220 10 1 0 -3.763001 -1.230151 0.860231 11 1 0 -3.763191 1.229578 0.860531 12 1 0 -1.833422 2.506205 -0.067568 13 1 0 1.153192 1.096211 -1.748936 14 1 0 1.153254 -1.095383 -1.749392 15 8 0 3.098334 0.000066 -0.211075 16 8 0 1.375286 -0.000381 1.760682 17 16 0 1.835883 -0.000027 0.426896 18 1 0 0.416475 2.541433 -0.982198 19 1 0 0.416774 -2.540927 -0.983027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483868 0.000000 3 C 2.522477 1.469907 0.000000 4 C 2.870286 2.465267 1.347977 0.000000 5 C 2.465268 2.870285 2.437479 1.456325 0.000000 6 C 1.469908 2.522477 2.831966 2.437479 1.347977 7 C 1.350550 2.486471 3.779755 4.218786 3.677025 8 C 2.486472 1.350552 2.443001 3.677027 4.218790 9 H 3.495543 2.186550 1.090427 2.130942 3.441029 10 H 3.958399 3.466843 2.134527 1.089516 2.183852 11 H 3.466845 3.958398 3.394418 2.183852 1.089516 12 H 2.186550 3.495543 3.922262 3.441029 2.130942 13 H 2.165118 2.817759 4.260633 4.947790 4.613995 14 H 2.817760 2.165117 3.456365 4.613989 4.947784 15 O 3.893484 3.893395 5.151086 6.072561 6.072632 16 O 3.284335 3.284211 3.972970 4.532081 4.532198 17 S 2.859776 2.859697 3.982230 4.787613 4.787679 18 H 2.136734 3.479538 4.651387 4.864494 4.032587 19 H 3.479540 2.136737 2.691166 4.032592 4.864503 6 7 8 9 10 6 C 0.000000 7 C 2.443001 0.000000 8 C 3.779760 2.937293 0.000000 9 H 3.922262 4.657374 2.639716 0.000000 10 H 3.394418 5.306170 4.574988 2.493021 0.000000 11 H 2.134527 4.574988 5.306174 4.306326 2.459729 12 H 1.090427 2.639717 4.657380 5.012458 4.306326 13 H 3.456368 1.083453 2.758837 4.971943 6.032302 14 H 4.260631 2.758852 1.083454 3.706067 5.567572 15 O 5.151242 3.241922 3.241743 5.533591 7.052592 16 O 3.973217 3.390023 3.389836 4.462928 5.359584 17 S 3.982374 2.596430 2.596301 4.470728 5.748781 18 H 2.691165 1.082956 4.012629 5.601327 5.923462 19 H 4.651396 4.012625 1.082956 2.428951 4.752500 11 12 13 14 15 11 H 0.000000 12 H 2.493021 0.000000 13 H 5.567578 3.706068 0.000000 14 H 6.032295 4.971941 2.191594 0.000000 15 O 7.052699 5.533854 2.711111 2.711046 0.000000 16 O 5.359759 4.463326 3.683647 3.683606 2.618534 17 S 5.748879 4.470961 2.530227 2.530221 1.414492 18 H 4.752496 2.428955 1.794243 3.789177 3.774327 19 H 5.923473 5.601338 3.789156 1.794245 3.774033 16 17 18 19 16 O 0.000000 17 S 1.411076 0.000000 18 H 3.860509 3.234082 0.000000 19 H 3.860189 3.233872 5.082360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868380 0.6832977 0.6432124 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2241928339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.233367283118E-02 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-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= 37 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 -0.000283361 0.000189289 -0.000688798 2 6 -0.000283459 -0.000189266 -0.000689079 3 6 -0.000256599 0.000007896 0.000090144 4 6 -0.000065155 -0.000029969 0.000401921 5 6 -0.000065112 0.000029908 0.000401912 6 6 -0.000256479 -0.000007989 0.000090159 7 6 -0.003279755 0.001469604 -0.004800747 8 6 -0.003280470 -0.001468689 -0.004802275 9 1 -0.000015346 0.000001033 0.000036846 10 1 0.000012669 0.000003032 0.000072418 11 1 0.000012673 -0.000003037 0.000072409 12 1 -0.000015331 -0.000001047 0.000036844 13 1 -0.000102878 0.000057389 -0.000052233 14 1 -0.000102894 -0.000057370 -0.000052280 15 8 0.000882615 -0.000000004 -0.000186524 16 8 0.000457174 -0.000000794 0.002746729 17 16 0.007688337 -0.000000154 0.008933952 18 1 -0.000523270 0.000118470 -0.000805621 19 1 -0.000523359 -0.000118301 -0.000805774 ------------------------------------------------------------------- Cartesian Forces: Max 0.008933952 RMS 0.001978045 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 = 0.006031427 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.95417 # 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 -0.696103 0.742608 -0.680623 2 6 0 -0.696013 -0.742330 -0.680851 3 6 0 -1.853229 -1.415958 -0.072832 4 6 0 -2.896156 -0.728471 0.433077 5 6 0 -2.896265 0.728138 0.433262 6 6 0 -1.853433 1.415908 -0.072457 7 6 0 0.344608 1.472859 -1.133307 8 6 0 0.344765 -1.472317 -1.133811 9 1 0 -1.833598 -2.506214 -0.066950 10 1 0 -3.762502 -1.230083 0.862991 11 1 0 -3.762692 1.229511 0.863290 12 1 0 -1.833965 2.506165 -0.066298 13 1 0 1.150353 1.096942 -1.751906 14 1 0 1.150414 -1.096114 -1.752364 15 8 0 3.100372 0.000066 -0.211337 16 8 0 1.376589 -0.000383 1.767030 17 16 0 1.844468 -0.000028 0.436974 18 1 0 0.398446 2.547343 -1.010393 19 1 0 0.398742 -2.546832 -1.011228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484938 0.000000 3 C 2.523442 1.470582 0.000000 4 C 2.871347 2.466102 1.347694 0.000000 5 C 2.466103 2.871347 2.437458 1.456609 0.000000 6 C 1.470582 2.523442 2.831867 2.437458 1.347694 7 C 1.349544 2.488910 3.781582 4.219238 3.675868 8 C 2.488911 1.349546 2.441318 3.675870 4.219241 9 H 3.496474 2.186838 1.090448 2.130593 3.441003 10 H 3.959426 3.467666 2.134394 1.089493 2.183956 11 H 3.467667 3.959425 3.394242 2.183955 1.089493 12 H 2.186838 3.496474 3.922176 3.441003 2.130593 13 H 2.163932 2.817650 4.260923 4.947780 4.613686 14 H 2.817650 2.163931 3.456154 4.613681 4.947774 15 O 3.896771 3.896683 5.153879 6.074898 6.074969 16 O 3.292279 3.292155 3.977521 4.534964 4.535082 17 S 2.873157 2.873080 3.992208 4.796266 4.796331 18 H 2.136318 3.482583 4.653689 4.865077 4.030976 19 H 3.482585 2.136320 2.689022 4.030981 4.865085 6 7 8 9 10 6 C 0.000000 7 C 2.441318 0.000000 8 C 3.781586 2.945176 0.000000 9 H 3.922176 4.659905 2.636741 0.000000 10 H 3.394242 5.306548 4.573351 2.492784 0.000000 11 H 2.134394 4.573351 5.306552 4.306088 2.459594 12 H 1.090448 2.636742 4.659911 5.012379 4.306087 13 H 3.456157 1.083145 2.762627 4.972502 6.032320 14 H 4.260921 2.762640 1.083147 3.705851 5.567296 15 O 5.154035 3.257819 3.257643 5.535914 7.054537 16 O 3.977768 3.412826 3.412643 4.466315 5.360943 17 S 3.992351 2.623882 2.623759 4.479183 5.756096 18 H 2.689020 1.082831 4.021912 5.604511 5.923851 19 H 4.653697 4.021908 1.082831 2.424181 4.749998 11 12 13 14 15 11 H 0.000000 12 H 2.492784 0.000000 13 H 5.567301 3.705852 0.000000 14 H 6.032313 4.972500 2.193057 0.000000 15 O 7.054645 5.536176 2.716443 2.716378 0.000000 16 O 5.361119 4.466714 3.692996 3.692955 2.623998 17 S 5.756193 4.479414 2.544864 2.544861 1.413365 18 H 4.749994 2.424184 1.794120 3.793515 3.798357 19 H 5.923860 5.604521 3.793496 1.794122 3.798068 16 17 18 19 16 O 0.000000 17 S 1.409951 0.000000 18 H 3.893810 3.267254 0.000000 19 H 3.893495 3.267051 5.094175 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731284 0.6806729 0.6418925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9116787494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.chk" B after Tr= -0.000438 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) = -0.318170229463E-02 A.U. after 13 cycles NFock= 12 Conv=0.31D-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=2.60D-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= 39 RMS=5.41D-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 -0.000374874 0.000148268 -0.000750642 2 6 -0.000374957 -0.000148187 -0.000750880 3 6 -0.000254849 0.000016965 0.000057882 4 6 -0.000056744 -0.000020336 0.000426157 5 6 -0.000056724 0.000020254 0.000426148 6 6 -0.000254774 -0.000017031 0.000057898 7 6 -0.003019721 0.001119706 -0.004527283 8 6 -0.003020342 -0.001118757 -0.004528518 9 1 -0.000013892 0.000001995 0.000032197 10 1 0.000015505 0.000002153 0.000076780 11 1 0.000015506 -0.000002163 0.000076772 12 1 -0.000013885 -0.000002005 0.000032195 13 1 -0.000115658 0.000035447 -0.000091111 14 1 -0.000115675 -0.000035419 -0.000091145 15 8 0.000830448 -0.000000085 -0.000020693 16 8 0.000662367 -0.000000821 0.002696543 17 16 0.007086657 -0.000000151 0.008364960 18 1 -0.000469152 0.000080020 -0.000743567 19 1 -0.000469236 -0.000079852 -0.000743695 ------------------------------------------------------------------- Cartesian Forces: Max 0.008364960 RMS 0.001844496 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 = 0.005661310 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.19844 # 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 -0.697498 0.743033 -0.683237 2 6 0 -0.697408 -0.742755 -0.683465 3 6 0 -1.854149 -1.415891 -0.072652 4 6 0 -2.896287 -0.728585 0.434524 5 6 0 -2.896396 0.728250 0.434709 6 6 0 -1.854353 1.415841 -0.072277 7 6 0 0.334864 1.476003 -1.148000 8 6 0 0.335020 -1.475458 -1.148508 9 1 0 -1.834142 -2.506148 -0.065770 10 1 0 -3.761849 -1.230036 0.866142 11 1 0 -3.762039 1.229462 0.866441 12 1 0 -1.834509 2.506099 -0.065118 13 1 0 1.146596 1.097020 -1.756335 14 1 0 1.146657 -1.096189 -1.756794 15 8 0 3.102440 0.000066 -0.211208 16 8 0 1.378503 -0.000385 1.773725 17 16 0 1.852944 -0.000028 0.447097 18 1 0 0.381196 2.552133 -1.038295 19 1 0 0.381489 -2.551616 -1.039135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485788 0.000000 3 C 2.524205 1.471141 0.000000 4 C 2.872233 2.466813 1.347468 0.000000 5 C 2.466814 2.872232 2.437424 1.456835 0.000000 6 C 1.471141 2.524205 2.831732 2.437424 1.347467 7 C 1.348711 2.490836 3.783015 4.219588 3.674934 8 C 2.490837 1.348712 2.439974 3.674935 4.219591 9 H 3.497199 2.187068 1.090462 2.130300 3.440959 10 H 3.960280 3.468360 2.134290 1.089470 2.184039 11 H 3.468361 3.960279 3.394088 2.184039 1.089470 12 H 2.187068 3.497199 3.922047 3.440958 2.130300 13 H 2.162759 2.817121 4.260749 4.947483 4.613290 14 H 2.817121 2.162759 3.455919 4.613285 4.947478 15 O 3.900556 3.900469 5.156734 6.077222 6.077293 16 O 3.301381 3.301258 3.982814 4.538453 4.538571 17 S 2.886962 2.886886 4.002168 4.804804 4.804869 18 H 2.135999 3.485051 4.655583 4.865614 4.029751 19 H 3.485052 2.136001 2.687385 4.029756 4.865621 6 7 8 9 10 6 C 0.000000 7 C 2.439974 0.000000 8 C 3.783019 2.951460 0.000000 9 H 3.922047 4.661903 2.634370 0.000000 10 H 3.394088 5.306832 4.572021 2.492584 0.000000 11 H 2.134290 4.572020 5.306835 4.305878 2.459498 12 H 1.090462 2.634371 4.661907 5.012247 4.305878 13 H 3.455921 1.082870 2.765095 4.972487 6.032031 14 H 4.260746 2.765106 1.082871 3.705767 5.566968 15 O 5.156890 3.273445 3.273273 5.538240 7.056365 16 O 3.983061 3.435896 3.435716 4.470311 5.362738 17 S 4.002310 2.650956 2.650838 4.487569 5.763195 18 H 2.687383 1.082700 4.029363 5.607115 5.924230 19 H 4.655590 4.029359 1.082700 2.420440 4.748042 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.566973 3.705766 0.000000 14 H 6.032024 4.972484 2.193209 0.000000 15 O 7.056473 5.538502 2.723243 2.723178 0.000000 16 O 5.362915 4.470710 3.703971 3.703931 2.629054 17 S 5.763291 4.487799 2.560772 2.560771 1.412306 18 H 4.748039 2.420442 1.794094 3.796370 3.821294 19 H 5.924238 5.607124 3.796354 1.794096 3.821010 16 17 18 19 16 O 0.000000 17 S 1.408914 0.000000 18 H 3.926504 3.299387 0.000000 19 H 3.926194 3.299192 5.103749 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596650 0.6779607 0.6406004 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6003309587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.396706016107E-02 A.U. after 12 cycles NFock= 11 Conv=0.80D-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=5.03D-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= 57 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 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 -0.000459964 0.000115027 -0.000812503 2 6 -0.000460033 -0.000114890 -0.000812703 3 6 -0.000254320 0.000018494 0.000024412 4 6 -0.000042621 -0.000013820 0.000447505 5 6 -0.000042619 0.000013718 0.000447495 6 6 -0.000254284 -0.000018533 0.000024434 7 6 -0.002747002 0.000799793 -0.004216179 8 6 -0.002747536 -0.000798837 -0.004217142 9 1 -0.000012956 0.000002302 0.000026998 10 1 0.000018537 0.000001611 0.000080817 11 1 0.000018535 -0.000001625 0.000080810 12 1 -0.000012954 -0.000002309 0.000026997 13 1 -0.000124031 0.000013223 -0.000121378 14 1 -0.000124047 -0.000013186 -0.000121397 15 8 0.000778230 -0.000000161 0.000139338 16 8 0.000857240 -0.000000840 0.002622518 17 16 0.006431523 -0.000000126 0.007727236 18 1 -0.000410810 0.000047071 -0.000673578 19 1 -0.000410887 -0.000046910 -0.000673680 ------------------------------------------------------------------- Cartesian Forces: Max 0.007727236 RMS 0.001700759 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 = 0.005332349 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.44270 # 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 -0.699333 0.743366 -0.686294 2 6 0 -0.699243 -0.743087 -0.686523 3 6 0 -1.855141 -1.415826 -0.072589 4 6 0 -2.896375 -0.728677 0.436178 5 6 0 -2.896484 0.728342 0.436363 6 6 0 -1.855344 1.415775 -0.072213 7 6 0 0.325291 1.478352 -1.162840 8 6 0 0.325444 -1.477803 -1.163352 9 1 0 -1.834712 -2.506076 -0.064719 10 1 0 -3.761006 -1.229999 0.869749 11 1 0 -3.761196 1.229425 0.870048 12 1 0 -1.835078 2.506026 -0.064067 13 1 0 1.141981 1.096341 -1.762149 14 1 0 1.142042 -1.095509 -1.762608 15 8 0 3.104552 0.000065 -0.210646 16 8 0 1.381101 -0.000388 1.780789 17 16 0 1.861264 -0.000028 0.457228 18 1 0 0.364906 2.555816 -1.065673 19 1 0 0.365196 -2.555292 -1.066518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486454 0.000000 3 C 2.524804 1.471595 0.000000 4 C 2.872952 2.467399 1.347289 0.000000 5 C 2.467399 2.872951 2.437393 1.457019 0.000000 6 C 1.471595 2.524804 2.831601 2.437392 1.347288 7 C 1.348018 2.492256 3.784071 4.219830 3.674207 8 C 2.492257 1.348019 2.438966 3.674208 4.219832 9 H 3.497758 2.187248 1.090470 2.130065 3.440916 10 H 3.960970 3.468927 2.134210 1.089447 2.184107 11 H 3.468928 3.960969 3.393960 2.184107 1.089447 12 H 2.187248 3.497758 3.921912 3.440916 2.130064 13 H 2.161595 2.816128 4.260086 4.946883 4.612817 14 H 2.816127 2.161594 3.455701 4.612812 4.946878 15 O 3.904904 3.904817 5.159686 6.079521 6.079592 16 O 3.311778 3.311656 3.988952 4.542597 4.542715 17 S 2.901195 2.901120 4.012088 4.813159 4.813224 18 H 2.135768 3.486966 4.657119 4.866149 4.028950 19 H 3.486967 2.135770 2.686294 4.028954 4.866155 6 7 8 9 10 6 C 0.000000 7 C 2.438966 0.000000 8 C 3.784074 2.956154 0.000000 9 H 3.921912 4.663383 2.632605 0.000000 10 H 3.393960 5.307014 4.570993 2.492431 0.000000 11 H 2.134210 4.570993 5.307017 4.305705 2.459425 12 H 1.090470 2.632606 4.663387 5.012102 4.305705 13 H 3.455703 1.082629 2.766136 4.971858 6.031420 14 H 4.260083 2.766145 1.082631 3.705885 5.566621 15 O 5.159842 3.288814 3.288644 5.540610 7.058059 16 O 3.989200 3.459243 3.459065 4.475022 5.364997 17 S 4.012229 2.677581 2.677469 4.495880 5.770001 18 H 2.686292 1.082562 4.034994 5.609186 5.924644 19 H 4.657126 4.034991 1.082562 2.417771 4.746691 11 12 13 14 15 11 H 0.000000 12 H 2.492431 0.000000 13 H 5.566625 3.705884 0.000000 14 H 6.031413 4.971855 2.191850 0.000000 15 O 7.058167 5.540873 2.731422 2.731358 0.000000 16 O 5.365175 4.475423 3.716504 3.716464 2.633647 17 S 5.770098 4.496109 2.577795 2.577796 1.411319 18 H 4.746688 2.417772 1.794155 3.797609 3.842993 19 H 5.924651 5.609194 3.797594 1.794157 3.842712 16 17 18 19 16 O 0.000000 17 S 1.407967 0.000000 18 H 3.958431 3.330263 0.000000 19 H 3.958125 3.330074 5.111108 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464350 0.6751647 0.6393347 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2900324107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.468804998957E-02 A.U. after 12 cycles NFock= 11 Conv=0.66D-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= 57 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 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 -0.000534483 0.000088797 -0.000869821 2 6 -0.000534534 -0.000088607 -0.000869980 3 6 -0.000255320 0.000014957 -0.000011246 4 6 -0.000023705 -0.000009769 0.000466239 5 6 -0.000023720 0.000009652 0.000466231 6 6 -0.000255314 -0.000014972 -0.000011214 7 6 -0.002475388 0.000523634 -0.003885133 8 6 -0.002475842 -0.000522697 -0.003885858 9 1 -0.000012644 0.000002143 0.000021158 10 1 0.000021787 0.000001349 0.000084554 11 1 0.000021782 -0.000001368 0.000084547 12 1 -0.000012647 -0.000002147 0.000021160 13 1 -0.000128248 -0.000007086 -0.000143104 14 1 -0.000128263 0.000007129 -0.000143111 15 8 0.000728734 -0.000000233 0.000286808 16 8 0.001034741 -0.000000854 0.002532238 17 16 0.005758565 -0.000000080 0.007058205 18 1 -0.000352717 0.000020849 -0.000600797 19 1 -0.000352784 -0.000020697 -0.000600877 ------------------------------------------------------------------- Cartesian Forces: Max 0.007058205 RMS 0.001554870 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 = 0.004995925 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.68695 # 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 -0.701629 0.743624 -0.689852 2 6 0 -0.701540 -0.743344 -0.690082 3 6 0 -1.856224 -1.415777 -0.072673 4 6 0 -2.896396 -0.728754 0.438064 5 6 0 -2.896505 0.728419 0.438249 6 6 0 -1.856427 1.415727 -0.072298 7 6 0 0.315901 1.479939 -1.177770 8 6 0 0.316053 -1.479386 -1.178284 9 1 0 -1.835340 -2.506012 -0.063859 10 1 0 -3.759933 -1.229968 0.873880 11 1 0 -3.760124 1.229393 0.874178 12 1 0 -1.835707 2.505963 -0.063206 13 1 0 1.136587 1.094871 -1.769243 14 1 0 1.136647 -1.094037 -1.769702 15 8 0 3.106721 0.000064 -0.209611 16 8 0 1.384450 -0.000390 1.788238 17 16 0 1.869375 -0.000028 0.467324 18 1 0 0.349700 2.558450 -1.092319 19 1 0 0.349988 -2.557919 -1.093167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486968 0.000000 3 C 2.525274 1.471956 0.000000 4 C 2.873516 2.467857 1.347150 0.000000 5 C 2.467858 2.873515 2.437376 1.457172 0.000000 6 C 1.471956 2.525274 2.831504 2.437376 1.347150 7 C 1.347439 2.493194 3.784777 4.219964 3.673671 8 C 2.493194 1.347440 2.438280 3.673671 4.219966 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 3.961507 3.393860 2.184161 1.089425 12 H 2.187386 3.498186 3.921805 3.440890 2.129886 13 H 2.160439 2.814664 4.258946 4.945985 4.612281 14 H 2.814664 2.160439 3.455531 4.612277 4.945979 15 O 3.909865 3.909777 5.162768 6.081782 6.081854 16 O 3.323584 3.323462 3.996032 4.547430 4.547549 17 S 2.915843 2.915769 4.021944 4.821252 4.821317 18 H 2.135618 3.488373 4.658353 4.866715 4.028585 19 H 3.488374 2.135620 2.685753 4.028589 4.866721 6 7 8 9 10 6 C 0.000000 7 C 2.438279 0.000000 8 C 3.784780 2.959325 0.000000 9 H 3.921805 4.664380 2.631425 0.000000 10 H 3.393860 5.307098 4.570257 2.492328 0.000000 11 H 2.134150 4.570257 5.307099 4.305572 2.459360 12 H 1.090471 2.631425 4.664384 5.011975 4.305572 13 H 3.455532 1.082424 2.765739 4.970619 6.030496 14 H 4.258942 2.765747 1.082425 3.706249 5.566282 15 O 5.162925 3.303942 3.303775 5.543071 7.059594 16 O 3.996281 3.482868 3.482693 4.480564 5.367736 17 S 4.022084 2.703686 2.703578 4.504112 5.776431 18 H 2.685750 1.082419 4.038891 5.610785 5.925127 19 H 4.658359 4.038888 1.082419 2.416160 4.745965 11 12 13 14 15 11 H 0.000000 12 H 2.492328 0.000000 13 H 5.566287 3.706248 0.000000 14 H 6.030488 4.970615 2.188908 0.000000 15 O 7.059703 5.543334 2.740891 2.740827 0.000000 16 O 5.367915 4.480966 3.730510 3.730470 2.637729 17 S 5.776527 4.504341 2.595768 2.595772 1.410413 18 H 4.745962 2.416160 1.794291 3.797208 3.863376 19 H 5.925133 5.610792 3.797196 1.794292 3.863098 16 17 18 19 16 O 0.000000 17 S 1.407113 0.000000 18 H 3.989483 3.359718 0.000000 19 H 3.989180 3.359535 5.116369 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334222 0.6722918 0.6380933 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9806002835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.534602246864E-02 A.U. after 12 cycles NFock= 11 Conv=0.56D-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= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 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 -0.000595008 0.000068436 -0.000918267 2 6 -0.000595046 -0.000068204 -0.000918397 3 6 -0.000257685 0.000008931 -0.000049476 4 6 -0.000001203 -0.000007499 0.000482267 5 6 -0.000001230 0.000007371 0.000482264 6 6 -0.000257705 -0.000008922 -0.000049434 7 6 -0.002215074 0.000299049 -0.003548297 8 6 -0.002215446 -0.000298144 -0.003548814 9 1 -0.000013012 0.000001712 0.000014612 10 1 0.000025222 0.000001290 0.000087886 11 1 0.000025215 -0.000001310 0.000087881 12 1 -0.000013018 -0.000001714 0.000014615 13 1 -0.000128822 -0.000023779 -0.000156755 14 1 -0.000128836 0.000023825 -0.000156751 15 8 0.000683233 -0.000000299 0.000416766 16 8 0.001189594 -0.000000865 0.002431154 17 16 0.005095434 -0.000000020 0.006387286 18 1 -0.000298277 0.000001567 -0.000529240 19 1 -0.000298334 -0.000001427 -0.000529299 ------------------------------------------------------------------- Cartesian Forces: Max 0.006387286 RMS 0.001412668 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 = 0.004632878 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.93121 # 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 -0.704393 0.743820 -0.693950 2 6 0 -0.704304 -0.743539 -0.694180 3 6 0 -1.857416 -1.415756 -0.072945 4 6 0 -2.896322 -0.728820 0.440206 5 6 0 -2.896431 0.728484 0.440390 6 6 0 -1.857620 1.415706 -0.072570 7 6 0 0.306708 1.480832 -1.192719 8 6 0 0.306859 -1.480276 -1.193234 9 1 0 -1.836071 -2.505969 -0.063270 10 1 0 -3.758589 -1.229935 0.878593 11 1 0 -3.758780 1.229359 0.878891 12 1 0 -1.836438 2.505920 -0.062618 13 1 0 1.130507 1.092650 -1.777476 14 1 0 1.130567 -1.091812 -1.777935 15 8 0 3.108959 0.000063 -0.208075 16 8 0 1.388603 -0.000393 1.796079 17 16 0 1.877226 -0.000028 0.477335 18 1 0 0.335634 2.560137 -1.118055 19 1 0 0.335920 -2.559600 -1.118906 --------------------------------------------------------------------- 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 2.468196 1.347045 0.000000 5 C 2.468197 2.873939 2.437382 1.457304 0.000000 6 C 1.472235 2.525644 2.831461 2.437382 1.347045 7 C 1.346953 2.493695 3.785175 4.220001 3.673306 8 C 2.493696 1.346954 2.437888 3.673307 4.220002 9 H 3.498512 2.187488 1.090466 2.129761 3.440891 10 H 3.961908 3.469705 2.134107 1.089405 2.184203 11 H 3.469706 3.961907 3.393790 2.184203 1.089405 12 H 2.187487 3.498512 3.921745 3.440890 2.129761 13 H 2.159299 2.812766 4.257371 4.944817 4.611701 14 H 2.812765 2.159298 3.455426 4.611697 4.944812 15 O 3.915470 3.915382 5.166012 6.083990 6.084062 16 O 3.336875 3.336752 4.004141 4.552975 4.553095 17 S 2.930866 2.930794 4.031705 4.829004 4.829068 18 H 2.135539 3.489329 4.659340 4.867336 4.028642 19 H 3.489330 2.135541 2.685729 4.028645 4.867340 6 7 8 9 10 6 C 0.000000 7 C 2.437887 0.000000 8 C 3.785177 2.961108 0.000000 9 H 3.921745 4.664948 2.630782 0.000000 10 H 3.393790 5.307093 4.569793 2.492277 0.000000 11 H 2.134107 4.569793 5.307094 4.305480 2.459294 12 H 1.090465 2.630781 4.664951 5.011889 4.305480 13 H 3.455427 1.082253 2.763997 4.968817 6.029292 14 H 4.257367 2.764004 1.082254 3.706866 5.565974 15 O 5.166170 3.318856 3.318690 5.545673 7.060946 16 O 4.004391 3.506770 3.506596 4.487050 5.370954 17 S 4.031844 2.729203 2.729100 4.512268 5.782395 18 H 2.685727 1.082271 4.041214 5.611979 5.925699 19 H 4.659345 4.041212 1.082271 2.415531 4.745842 11 12 13 14 15 11 H 0.000000 12 H 2.492277 0.000000 13 H 5.565978 3.706863 0.000000 14 H 6.029285 4.968813 2.184462 0.000000 15 O 7.061055 5.545938 2.751551 2.751488 0.000000 16 O 5.371134 4.487455 3.745885 3.745845 2.641260 17 S 5.782491 4.512496 2.614518 2.614524 1.409593 18 H 4.745840 2.415530 1.794485 3.795272 3.882443 19 H 5.925705 5.611985 3.795262 1.794487 3.882168 16 17 18 19 16 O 0.000000 17 S 1.406356 0.000000 18 H 4.019606 3.387656 0.000000 19 H 4.019306 3.387479 5.119737 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8206072 0.6693521 0.6368731 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6718000005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.594432779627E-02 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 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 -0.000639320 0.000052828 -0.000954461 2 6 -0.000639342 -0.000052559 -0.000954560 3 6 -0.000260979 0.000002628 -0.000089718 4 6 0.000023507 -0.000006437 0.000495106 5 6 0.000023472 0.000006302 0.000495108 6 6 -0.000261019 -0.000002597 -0.000089668 7 6 -0.001973208 0.000128296 -0.003216873 8 6 -0.001973504 -0.000127434 -0.003217217 9 1 -0.000014041 0.000001182 0.000007408 10 1 0.000028749 0.000001357 0.000090613 11 1 0.000028741 -0.000001380 0.000090610 12 1 -0.000014050 -0.000001181 0.000007413 13 1 -0.000126360 -0.000035829 -0.000163263 14 1 -0.000126370 0.000035878 -0.000163252 15 8 0.000641919 -0.000000356 0.000525899 16 8 0.001318284 -0.000000870 0.002323148 17 16 0.004463085 0.000000047 0.005737266 18 1 -0.000249758 -0.000011330 -0.000461760 19 1 -0.000249805 0.000011456 -0.000461799 ------------------------------------------------------------------- Cartesian Forces: Max 0.005737266 RMS 0.001278194 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 = 0.004246128 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.17546 # 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 -0.707612 0.743968 -0.698606 2 6 0 -0.707523 -0.743685 -0.698836 3 6 0 -1.858736 -1.415765 -0.073449 4 6 0 -2.896127 -0.728878 0.442622 5 6 0 -2.896236 0.728542 0.442807 6 6 0 -1.858940 1.415715 -0.073073 7 6 0 0.297717 1.481130 -1.207610 8 6 0 0.297866 -1.480570 -1.208127 9 1 0 -1.836952 -2.505953 -0.063050 10 1 0 -3.756933 -1.229899 0.883936 11 1 0 -3.757125 1.229322 0.884234 12 1 0 -1.837320 2.505904 -0.062397 13 1 0 1.123852 1.089786 -1.786678 14 1 0 1.123912 -1.088945 -1.787135 15 8 0 3.111274 0.000062 -0.206025 16 8 0 1.393598 -0.000396 1.804311 17 16 0 1.884765 -0.000028 0.487215 18 1 0 0.322690 2.561017 -1.142745 19 1 0 0.322974 -2.560474 -1.143598 --------------------------------------------------------------------- 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 2.468427 1.346968 0.000000 5 C 2.468428 2.874242 2.437413 1.457420 0.000000 6 C 1.472444 2.525936 2.831480 2.437412 1.346968 7 C 1.346544 2.493825 3.785316 4.219958 3.673092 8 C 2.493825 1.346545 2.437751 3.673092 4.219959 9 H 3.498761 2.187561 1.090455 2.129683 3.440921 10 H 3.962190 3.469938 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 2.158183 2.810507 4.255440 4.943435 4.611097 14 H 2.810506 2.158183 3.455390 4.611093 4.943429 15 O 3.921725 3.921637 5.169443 6.086129 6.086202 16 O 3.351680 3.351557 4.013344 4.559235 4.559356 17 S 2.946205 2.946134 4.041344 4.836336 4.836400 18 H 2.135521 3.489907 4.660130 4.868016 4.029073 19 H 3.489908 2.135523 2.686156 4.029075 4.868020 6 7 8 9 10 6 C 0.000000 7 C 2.437750 0.000000 8 C 3.785317 2.961700 0.000000 9 H 3.921743 4.665155 2.630601 0.000000 10 H 3.393747 5.307018 4.569569 2.492272 0.000000 11 H 2.134077 4.569569 5.307018 4.305426 2.459221 12 H 1.090455 2.630600 4.665157 5.011857 4.305425 13 H 3.455390 1.082113 2.761105 4.966548 6.027867 14 H 4.255436 2.761111 1.082114 3.707708 5.565711 15 O 5.169601 3.333592 3.333428 5.548468 7.062088 16 O 4.013595 3.530941 3.530768 4.494587 5.374639 17 S 4.041482 2.754085 2.753986 4.520358 5.787809 18 H 2.686154 1.082122 4.042192 5.612841 5.926365 19 H 4.660134 4.042190 1.082122 2.415748 4.746258 11 12 13 14 15 11 H 0.000000 12 H 2.492272 0.000000 13 H 5.565714 3.707705 0.000000 14 H 6.027860 4.966544 2.178731 0.000000 15 O 7.062198 5.548735 2.763296 2.763233 0.000000 16 O 5.374820 4.494994 3.762507 3.762467 2.644213 17 S 5.787905 4.520585 2.633870 2.633877 1.408867 18 H 4.746256 2.415747 1.794724 3.792021 3.900274 19 H 5.926370 5.612847 3.792012 1.794725 3.900001 16 17 18 19 16 O 0.000000 17 S 1.405698 0.000000 18 H 4.048805 3.414059 0.000000 19 H 4.048506 3.413888 5.121491 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079674 0.6663583 0.6356702 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3633544915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.648746819365E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 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 -0.000666716 0.000040957 -0.000976399 2 6 -0.000666725 -0.000040662 -0.000976472 3 6 -0.000264561 -0.000002404 -0.000130482 4 6 0.000048952 -0.000006162 0.000503936 5 6 0.000048912 0.000006025 0.000503948 6 6 -0.000264616 0.000002455 -0.000130425 7 6 -0.001754091 0.000008633 -0.002899429 8 6 -0.001754312 -0.000007823 -0.002899632 9 1 -0.000015614 0.000000678 -0.000000217 10 1 0.000032231 0.000001493 0.000092502 11 1 0.000032222 -0.000001517 0.000092501 12 1 -0.000015625 -0.000000675 -0.000000210 13 1 -0.000121595 -0.000042955 -0.000163875 14 1 -0.000121604 0.000043004 -0.000163857 15 8 0.000604214 -0.000000408 0.000612415 16 8 0.001419020 -0.000000876 0.002210943 17 16 0.003876585 0.000000122 0.005125055 18 1 -0.000208320 -0.000018857 -0.000400139 19 1 -0.000208356 0.000018971 -0.000400164 ------------------------------------------------------------------- Cartesian Forces: Max 0.005125055 RMS 0.001153984 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 = 0.003855434 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.41971 # 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 -0.711256 0.744077 -0.703817 2 6 0 -0.711166 -0.743793 -0.704047 3 6 0 -1.860195 -1.415804 -0.074225 4 6 0 -2.895787 -0.728931 0.445323 5 6 0 -2.895897 0.728594 0.445508 6 6 0 -1.860399 1.415754 -0.073848 7 6 0 0.288925 1.480955 -1.222370 8 6 0 0.289073 -1.480391 -1.222888 9 1 0 -1.838034 -2.505965 -0.063294 10 1 0 -3.754932 -1.229860 0.889931 11 1 0 -3.755124 1.229280 0.890229 12 1 0 -1.838402 2.505916 -0.062641 13 1 0 1.116739 1.086444 -1.796662 14 1 0 1.116798 -1.085601 -1.797118 15 8 0 3.113672 0.000060 -0.203462 16 8 0 1.399449 -0.000400 1.812923 17 16 0 1.891955 -0.000028 0.496922 18 1 0 0.310783 2.561254 -1.166297 19 1 0 0.311065 -2.560704 -1.167152 --------------------------------------------------------------------- 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 2.526169 2.831557 2.437466 1.346913 7 C 1.346198 2.493662 3.785257 4.219857 3.673003 8 C 2.493662 1.346198 2.437817 3.673003 4.219857 9 H 3.498953 2.187611 1.090442 2.129644 3.440978 10 H 3.962376 3.470092 2.134057 1.089374 2.184260 11 H 3.470092 3.962375 3.393729 2.184260 1.089374 12 H 2.187611 3.498953 3.921797 3.440977 2.129644 13 H 2.157102 2.807991 4.253254 4.941908 4.610491 14 H 2.807990 2.157102 3.455414 4.610488 4.941902 15 O 3.928611 3.928523 5.173077 6.088181 6.088254 16 O 3.367981 3.367858 4.023677 4.566196 4.566317 17 S 2.961785 2.961715 4.050835 4.843185 4.843249 18 H 2.135552 3.490185 4.660768 4.868750 4.029808 19 H 3.490186 2.135553 2.686942 4.029810 4.868753 6 7 8 9 10 6 C 0.000000 7 C 2.437816 0.000000 8 C 3.785258 2.961346 0.000000 9 H 3.921797 4.665077 2.630788 0.000000 10 H 3.393729 5.306893 4.569545 2.492305 0.000000 11 H 2.134057 4.569546 5.306893 4.305404 2.459140 12 H 1.090441 2.630786 4.665079 5.011881 4.305403 13 H 3.455414 1.082001 2.757334 4.963935 6.026294 14 H 4.253250 2.757339 1.082002 3.708721 5.565501 15 O 5.173236 3.348197 3.348033 5.551504 7.062998 16 O 4.023930 3.555373 3.555201 4.503259 5.378767 17 S 4.050973 2.778305 2.778210 4.528397 5.792606 18 H 2.686940 1.081974 4.042099 5.613443 5.927112 19 H 4.660771 4.042097 1.081974 2.416635 4.747112 11 12 13 14 15 11 H 0.000000 12 H 2.492305 0.000000 13 H 5.565504 3.708718 0.000000 14 H 6.026287 4.963931 2.172045 0.000000 15 O 7.063109 5.551773 2.776014 2.775951 0.000000 16 O 5.378950 4.503670 3.780245 3.780204 2.646576 17 S 5.792702 4.528623 2.653659 2.653668 1.408236 18 H 4.747110 2.416633 1.794990 3.787762 3.917008 19 H 5.927115 5.613447 3.787754 1.794991 3.916736 16 17 18 19 16 O 0.000000 17 S 1.405141 0.000000 18 H 4.077133 3.438977 0.000000 19 H 4.076835 3.438811 5.121958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954789 0.6633244 0.6344799 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0549806886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.698045691360E-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= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 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 -0.000678068 0.000031956 -0.000983553 2 6 -0.000678063 -0.000031643 -0.000983603 3 6 -0.000267705 -0.000005383 -0.000169565 4 6 0.000073658 -0.000006387 0.000507800 5 6 0.000073613 0.000006251 0.000507820 6 6 -0.000267769 0.000005452 -0.000169503 7 6 -0.001559537 -0.000066614 -0.002602133 8 6 -0.001559690 0.000067371 -0.002602225 9 1 -0.000017537 0.000000284 -0.000007863 10 1 0.000035503 0.000001654 0.000093336 11 1 0.000035495 -0.000001679 0.000093336 12 1 -0.000017548 -0.000000279 -0.000007854 13 1 -0.000115234 -0.000045564 -0.000160028 14 1 -0.000115239 0.000045613 -0.000160006 15 8 0.000569129 -0.000000453 0.000675855 16 8 0.001491571 -0.000000881 0.002096511 17 16 0.003345747 0.000000200 0.004562200 18 1 -0.000174149 -0.000022229 -0.000345257 19 1 -0.000174176 0.000022331 -0.000345269 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562200 RMS 0.001041352 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 = 0.003484297 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.66397 # 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 -0.715279 0.744158 -0.709558 2 6 0 -0.715190 -0.743872 -0.709788 3 6 0 -1.861802 -1.415865 -0.075305 4 6 0 -2.895285 -0.728979 0.448308 5 6 0 -2.895395 0.728641 0.448493 6 6 0 -1.862006 1.415816 -0.074929 7 6 0 0.280321 1.480440 -1.236931 8 6 0 0.280469 -1.479871 -1.237449 9 1 0 -1.839359 -2.506002 -0.064086 10 1 0 -3.752564 -1.229817 0.896574 11 1 0 -3.752757 1.229236 0.896872 12 1 0 -1.839728 2.505953 -0.063432 13 1 0 1.109281 1.082819 -1.807244 14 1 0 1.109340 -1.081972 -1.807698 15 8 0 3.116151 0.000058 -0.200406 16 8 0 1.406149 -0.000404 1.821894 17 16 0 1.898770 -0.000027 0.506424 18 1 0 0.299782 2.561017 -1.188664 19 1 0 0.300063 -2.560461 -1.189520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488030 0.000000 3 C 2.526359 1.472705 0.000000 4 C 2.874579 2.468648 1.346875 0.000000 5 C 2.468648 2.874578 2.437537 1.457620 0.000000 6 C 1.472705 2.526358 2.831681 2.437536 1.346875 7 C 1.345903 2.493288 3.785056 4.219720 3.673014 8 C 2.493288 1.345904 2.438032 3.673013 4.219719 9 H 3.499104 2.187644 1.090426 2.129634 3.441056 10 H 3.962491 3.470185 2.134045 1.089362 2.184279 11 H 3.470186 3.962490 3.393730 2.184279 1.089362 12 H 2.187644 3.499104 3.921898 3.441055 2.129633 13 H 2.156068 2.805335 4.250925 4.940311 4.609905 14 H 2.805334 2.156068 3.455482 4.609901 4.940305 15 O 3.936087 3.935998 5.176920 6.090130 6.090204 16 O 3.385716 3.385592 4.035145 4.573827 4.573949 17 S 2.977528 2.977459 4.060160 4.849506 4.849570 18 H 2.135619 3.490241 4.661288 4.869517 4.030762 19 H 3.490242 2.135620 2.687979 4.030763 4.869520 6 7 8 9 10 6 C 0.000000 7 C 2.438031 0.000000 8 C 3.785057 2.960310 0.000000 9 H 3.921898 4.664796 2.631235 0.000000 10 H 3.393729 5.306741 4.569676 2.492363 0.000000 11 H 2.134045 4.569676 5.306741 4.305408 2.459053 12 H 1.090426 2.631233 4.664798 5.011955 4.305407 13 H 3.455482 1.081912 2.752994 4.961120 6.024654 14 H 4.250922 2.752998 1.081913 3.709834 5.565345 15 O 5.177081 3.362714 3.362550 5.554818 7.063654 16 O 4.035399 3.580055 3.579882 4.513121 5.383307 17 S 4.060298 2.801865 2.801773 4.536408 5.796738 18 H 2.687977 1.081830 4.041228 5.613847 5.927913 19 H 4.661291 4.041226 1.081830 2.417994 4.748283 11 12 13 14 15 11 H 0.000000 12 H 2.492363 0.000000 13 H 5.565348 3.709831 0.000000 14 H 6.024647 4.961116 2.164791 0.000000 15 O 7.063766 5.555089 2.789592 2.789528 0.000000 16 O 5.383492 4.513534 3.798966 3.798924 2.648359 17 S 5.796834 4.536633 2.673744 2.673755 1.407703 18 H 4.748281 2.417992 1.795271 3.782850 3.932823 19 H 5.927916 5.613851 3.782843 1.795272 3.932550 16 17 18 19 16 O 0.000000 17 S 1.404684 0.000000 18 H 4.104678 3.462518 0.000000 19 H 4.104379 3.462356 5.121477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831201 0.6602647 0.6332975 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7464461805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.742837413316E-02 A.U. after 12 cycles NFock= 11 Conv=0.45D-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= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 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 -0.000675483 0.000025109 -0.000976661 2 6 -0.000675467 -0.000024785 -0.000976690 3 6 -0.000269701 -0.000006202 -0.000204520 4 6 0.000096254 -0.000006942 0.000505825 5 6 0.000096207 0.000006810 0.000505851 6 6 -0.000269773 0.000006287 -0.000204456 7 6 -0.001389350 -0.000106556 -0.002329003 8 6 -0.001389439 0.000107256 -0.002329010 9 1 -0.000019563 0.000000044 -0.000015037 10 1 0.000038394 0.000001816 0.000092965 11 1 0.000038386 -0.000001841 0.000092968 12 1 -0.000019575 -0.000000037 -0.000015028 13 1 -0.000107923 -0.000044556 -0.000153160 14 1 -0.000107925 0.000044605 -0.000153136 15 8 0.000535531 -0.000000491 0.000716895 16 8 0.001537035 -0.000000884 0.001981363 17 16 0.002875820 0.000000278 0.004055467 18 1 -0.000146706 -0.000022656 -0.000297315 19 1 -0.000146722 0.000022745 -0.000297316 ------------------------------------------------------------------- Cartesian Forces: Max 0.004055467 RMS 0.000940661 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 = 0.003157864 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.90823 # 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 -0.719632 0.744217 -0.715786 2 6 0 -0.719542 -0.743930 -0.716017 3 6 0 -1.863556 -1.415942 -0.076709 4 6 0 -2.894611 -0.729022 0.451560 5 6 0 -2.894721 0.728683 0.451745 6 6 0 -1.863761 1.415893 -0.076332 7 6 0 0.271890 1.479709 -1.251242 8 6 0 0.272037 -1.479136 -1.251760 9 1 0 -1.840957 -2.506059 -0.065478 10 1 0 -3.749824 -1.229773 0.903830 11 1 0 -3.750017 1.229190 0.904129 12 1 0 -1.841328 2.506010 -0.064823 13 1 0 1.101579 1.079103 -1.818260 14 1 0 1.101638 -1.078253 -1.818712 15 8 0 3.118704 0.000056 -0.196897 16 8 0 1.413666 -0.000408 1.831195 17 16 0 1.905200 -0.000026 0.515704 18 1 0 0.289535 2.560465 -1.209841 19 1 0 0.289815 -2.559902 -1.210698 --------------------------------------------------------------------- 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 2.874659 2.468680 1.346848 0.000000 5 C 2.468680 2.874658 2.437618 1.457705 0.000000 6 C 1.472780 2.526513 2.831835 2.437618 1.346848 7 C 1.345651 2.492784 3.784766 4.219568 3.673096 8 C 2.492784 1.345652 2.438339 3.673095 4.219568 9 H 3.499224 2.187663 1.090409 2.129642 3.441147 10 H 3.962557 3.470238 2.134038 1.089353 2.184292 11 H 3.470239 3.962556 3.393744 2.184292 1.089353 12 H 2.187663 3.499224 3.922033 3.441147 2.129641 13 H 2.155089 2.802655 4.248562 4.938718 4.609353 14 H 2.802654 2.155089 3.455573 4.609349 4.938712 15 O 3.944089 3.943999 5.180966 6.091962 6.092036 16 O 3.404782 3.404657 4.047717 4.582087 4.582210 17 S 2.993360 2.993292 4.069311 4.855278 4.855342 18 H 2.135711 3.490147 4.661716 4.870294 4.031846 19 H 3.490147 2.135713 2.689160 4.031847 4.870296 6 7 8 9 10 6 C 0.000000 7 C 2.438338 0.000000 8 C 3.784767 2.958845 0.000000 9 H 3.922033 4.664387 2.631840 0.000000 10 H 3.393744 5.306582 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 1.081840 2.748390 4.958241 6.023022 14 H 4.248558 2.748395 1.081841 3.710974 5.565238 15 O 5.181128 3.377183 3.377018 5.558427 7.064046 16 O 4.047974 3.604971 3.604797 4.524182 5.388225 17 S 4.069447 2.824786 2.824697 4.544410 5.800190 18 H 2.689159 1.081692 4.039856 5.614110 5.928738 19 H 4.661719 4.039855 1.081692 2.419632 4.749647 11 12 13 14 15 11 H 0.000000 12 H 2.492435 0.000000 13 H 5.565241 3.710971 0.000000 14 H 6.023015 4.958237 2.157356 0.000000 15 O 7.064159 5.558701 2.803917 2.803852 0.000000 16 O 5.388412 4.524599 3.818542 3.818498 2.649586 17 S 5.800286 4.544634 2.694015 2.694027 1.407264 18 H 4.749646 2.419630 1.795556 3.777632 3.947904 19 H 5.928740 5.614113 3.777626 1.795557 3.947631 16 17 18 19 16 O 0.000000 17 S 1.404322 0.000000 18 H 4.131542 3.484823 0.000000 19 H 4.131242 3.484666 5.120367 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708746 0.6571925 0.6321183 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4376268016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.783608402566E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-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= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 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 -0.000661753 0.000019874 -0.000957343 2 6 -0.000661725 -0.000019547 -0.000957352 3 6 -0.000269952 -0.000005227 -0.000233184 4 6 0.000115592 -0.000007716 0.000497466 5 6 0.000115546 0.000007591 0.000497496 6 6 -0.000270029 0.000005324 -0.000233120 7 6 -0.001241949 -0.000121042 -0.002082190 8 6 -0.001241982 0.000121691 -0.002082130 9 1 -0.000021446 -0.000000029 -0.000021270 10 1 0.000040745 0.000001966 0.000091332 11 1 0.000040738 -0.000001991 0.000091336 12 1 -0.000021459 0.000000038 -0.000021261 13 1 -0.000100230 -0.000041080 -0.000144548 14 1 -0.000100228 0.000041126 -0.000144522 15 8 0.000502400 -0.000000523 0.000737090 16 8 0.001557536 -0.000000886 0.001866765 17 16 0.002468242 0.000000354 0.003607550 18 1 -0.000125019 -0.000021205 -0.000256061 19 1 -0.000125027 0.000021283 -0.000256054 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607550 RMS 0.000851569 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 = 0.002902147 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.15250 # 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 -0.724259 0.744262 -0.722447 2 6 0 -0.724169 -0.743971 -0.722677 3 6 0 -1.865453 -1.416025 -0.078434 4 6 0 -2.893765 -0.729060 0.455051 5 6 0 -2.893876 0.728721 0.455236 6 6 0 -1.865659 1.415977 -0.078056 7 6 0 0.263612 1.478872 -1.265267 8 6 0 0.263759 -1.478295 -1.265784 9 1 0 -1.842842 -2.506129 -0.067480 10 1 0 -3.746721 -1.229731 0.911634 11 1 0 -3.746915 1.229146 0.911933 12 1 0 -1.843213 2.506081 -0.066825 13 1 0 1.093714 1.075462 -1.829574 14 1 0 1.093773 -1.074608 -1.830023 15 8 0 3.121314 0.000053 -0.192988 16 8 0 1.421951 -0.000413 1.840792 17 16 0 1.911253 -0.000025 0.524759 18 1 0 0.279888 2.559733 -1.229863 19 1 0 0.280167 -2.559165 -1.230718 --------------------------------------------------------------------- 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 2.468686 1.346830 0.000000 5 C 2.468687 2.874705 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 4.219418 3.673225 8 C 2.492218 1.345435 2.438692 3.673225 4.219417 9 H 3.499321 2.187672 1.090393 2.129660 3.441244 10 H 3.962593 3.470267 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 2.800046 4.246254 4.937185 4.608845 14 H 2.800045 2.154170 3.455669 4.608842 4.937180 15 O 3.952545 3.952453 5.185195 6.093664 6.093740 16 O 3.425047 3.424921 4.061331 4.590927 4.591052 17 S 3.009221 3.009154 4.078285 4.860510 4.860573 18 H 2.135818 3.489962 4.662074 4.871054 4.032981 19 H 3.489962 2.135819 2.690393 4.032982 4.871056 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 2.632516 0.000000 10 H 3.393767 5.306430 4.570216 2.492511 0.000000 11 H 2.134036 4.570217 5.306429 4.305464 2.458877 12 H 1.090393 2.632515 4.663913 5.012211 4.305464 13 H 3.455669 1.081782 2.743785 4.955414 6.021457 14 H 4.246250 2.743789 1.081782 3.712077 5.565171 15 O 5.185360 3.391630 3.391464 5.562333 7.064168 16 O 4.061590 3.630101 3.629925 4.536407 5.393489 17 S 4.078421 2.847113 2.847027 4.552421 5.802975 18 H 2.690391 1.081563 4.038220 5.614274 5.929555 19 H 4.662076 4.038219 1.081563 2.421385 4.751094 11 12 13 14 15 11 H 0.000000 12 H 2.492511 0.000000 13 H 5.565174 3.712074 0.000000 14 H 6.021450 4.955411 2.150070 0.000000 15 O 7.064283 5.562610 2.818880 2.818813 0.000000 16 O 5.393678 4.536828 3.838857 3.838812 2.650301 17 S 5.803071 4.552644 2.714393 2.714406 1.406915 18 H 4.751094 2.421383 1.795836 3.772405 3.962421 19 H 5.929557 5.614278 3.772399 1.795837 3.962145 16 17 18 19 16 O 0.000000 17 S 1.404050 0.000000 18 H 4.157833 3.506054 0.000000 19 H 4.157530 3.505900 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): 1.7587336 0.6541189 0.6309381 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1285389169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.820806733918E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-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= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.07D-08 Max=4.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.82D-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 -0.000639811 0.000015855 -0.000927693 2 6 -0.000639776 -0.000015530 -0.000927690 3 6 -0.000268025 -0.000003044 -0.000254093 4 6 0.000130842 -0.000008623 0.000482660 5 6 0.000130795 0.000008506 0.000482697 6 6 -0.000268105 0.000003149 -0.000254034 7 6 -0.001115001 -0.000119191 -0.001862267 8 6 -0.001114982 0.000119790 -0.001862156 9 1 -0.000022979 0.000000053 -0.000026211 10 1 0.000042432 0.000002098 0.000088481 11 1 0.000042425 -0.000002122 0.000088485 12 1 -0.000022991 -0.000000043 -0.000026202 13 1 -0.000092606 -0.000036243 -0.000135207 14 1 -0.000092601 0.000036289 -0.000135179 15 8 0.000468967 -0.000000550 0.000738654 16 8 0.001555924 -0.000000889 0.001753881 17 16 0.002121445 0.000000427 0.003217833 18 1 -0.000107976 -0.000018753 -0.000220986 19 1 -0.000107977 0.000018821 -0.000220974 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217833 RMS 0.000773253 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 = 0.002746548 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.39677 # 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 -0.729109 0.744295 -0.729475 2 6 0 -0.729019 -0.744002 -0.729705 3 6 0 -1.867481 -1.416109 -0.080461 4 6 0 -2.892758 -0.729095 0.458737 5 6 0 -2.892869 0.728754 0.458923 6 6 0 -1.867687 1.416062 -0.080083 7 6 0 0.255464 1.478012 -1.278991 8 6 0 0.255611 -1.477430 -1.279507 9 1 0 -1.845006 -2.506207 -0.070065 10 1 0 -3.743285 -1.229691 0.919895 11 1 0 -3.743480 1.229104 0.920194 12 1 0 -1.845379 2.506160 -0.069409 13 1 0 1.085742 1.072017 -1.841086 14 1 0 1.085802 -1.071158 -1.841533 15 8 0 3.123963 0.000050 -0.188749 16 8 0 1.430938 -0.000418 1.850646 17 16 0 1.916956 -0.000024 0.533601 18 1 0 0.270703 2.558926 -1.248794 19 1 0 0.270984 -2.558351 -1.249648 --------------------------------------------------------------------- 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 2.874734 2.437785 1.457849 0.000000 6 C 1.472868 2.526747 2.832172 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 4.219278 9 H 3.499401 2.187674 1.090379 2.129681 3.441339 10 H 3.962613 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 2.797579 4.244066 4.935752 4.608385 14 H 2.797578 2.153315 3.455755 4.608383 4.935747 15 O 3.961370 3.961277 5.189581 6.095230 6.095306 16 O 3.446364 3.446236 4.075895 4.600296 4.600422 17 S 3.025068 3.025001 4.087094 4.865234 4.865297 18 H 2.135932 3.489732 4.662375 4.871779 4.034106 19 H 3.489733 2.135933 2.691606 4.034107 4.871780 6 7 8 9 10 6 C 0.000000 7 C 2.439054 0.000000 8 C 3.784086 2.955442 0.000000 9 H 3.922347 4.663419 2.633197 0.000000 10 H 3.393794 5.306293 4.570548 2.492584 0.000000 11 H 2.134035 4.570549 5.306292 4.305504 2.458795 12 H 1.090378 2.633195 4.663420 5.012367 4.305503 13 H 3.455755 1.081733 2.739373 4.952725 6.019998 14 H 4.244063 2.739377 1.081733 3.713098 5.565132 15 O 5.189747 3.406067 3.405898 5.566513 7.064025 16 O 4.076157 3.655423 3.655245 4.549716 5.399073 17 S 4.087228 2.868909 2.868825 4.560453 5.805139 18 H 2.691605 1.081443 4.036501 5.614374 5.930340 19 H 4.662377 4.036500 1.081443 2.423128 4.752537 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.565135 3.713095 0.000000 14 H 6.019992 4.952722 2.143175 0.000000 15 O 7.064142 5.566794 2.834374 2.834305 0.000000 16 O 5.399264 4.550142 3.859814 3.859765 2.650560 17 S 5.805234 4.560674 2.734836 2.734851 1.406647 18 H 4.752536 2.423125 1.796106 3.767391 3.976511 19 H 5.930341 5.614377 3.767387 1.796107 3.976232 16 17 18 19 16 O 0.000000 17 S 1.403859 0.000000 18 H 4.183648 3.526373 0.000000 19 H 4.183341 3.526223 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): 1.7466954 0.6510524 0.6297533 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8193252942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.854833456782E-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=1.18D-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= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000612317 0.000012774 -0.000889973 2 6 -0.000612271 -0.000012454 -0.000889951 3 6 -0.000263684 -0.000000265 -0.000266719 4 6 0.000141523 -0.000009556 0.000461876 5 6 0.000141480 0.000009448 0.000461919 6 6 -0.000263767 0.000000374 -0.000266666 7 6 -0.001005918 -0.000108377 -0.001668539 8 6 -0.001005857 0.000108929 -0.001668392 9 1 -0.000024020 0.000000255 -0.000029681 10 1 0.000043378 0.000002207 0.000084552 11 1 0.000043373 -0.000002230 0.000084558 12 1 -0.000024032 -0.000000244 -0.000029672 13 1 -0.000085382 -0.000030960 -0.000125859 14 1 -0.000085373 0.000031004 -0.000125831 15 8 0.000434837 -0.000000571 0.000724220 16 8 0.001535496 -0.000000891 0.001643838 17 16 0.001831585 0.000000494 0.002883201 18 1 -0.000094528 -0.000015942 -0.000191449 19 1 -0.000094523 0.000016002 -0.000191432 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883201 RMS 0.000704611 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 = 0.002713046 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 4.64106 # 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 -0.734135 0.744320 -0.736802 2 6 0 -0.734044 -0.744025 -0.737033 3 6 0 -1.869622 -1.416189 -0.082757 4 6 0 -2.891607 -0.729125 0.462569 5 6 0 -2.891719 0.728783 0.462755 6 6 0 -1.869829 1.416143 -0.082378 7 6 0 0.247424 1.477183 -1.292417 8 6 0 0.247572 -1.476597 -1.292932 9 1 0 -1.847425 -2.506286 -0.073166 10 1 0 -3.739558 -1.229656 0.928507 11 1 0 -3.739753 1.229066 0.928807 12 1 0 -1.847799 2.506241 -0.072508 13 1 0 1.077698 1.068839 -1.852734 14 1 0 1.077758 -1.067977 -1.853178 15 8 0 3.126625 0.000046 -0.184257 16 8 0 1.440551 -0.000423 1.860721 17 16 0 1.922349 -0.000022 0.542256 18 1 0 0.261867 2.558115 -1.266727 19 1 0 0.262148 -2.557534 -1.267580 --------------------------------------------------------------------- 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 2.874754 2.437862 1.457908 0.000000 6 C 1.472895 2.526836 2.832332 2.437862 1.346808 7 C 1.345086 2.491084 3.783750 4.219158 3.673547 8 C 2.491084 1.345086 2.439402 3.673547 4.219157 9 H 3.499467 2.187671 1.090366 2.129702 3.441429 10 H 3.962626 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 2.795295 4.242037 4.934439 4.607971 14 H 2.795294 2.152523 3.455820 4.607968 4.934434 15 O 3.970481 3.970386 5.194084 6.096654 6.096732 16 O 3.468577 3.468448 4.091301 4.610144 4.610272 17 S 3.040878 3.040813 4.095755 4.869508 4.869571 18 H 2.136046 3.489490 4.662630 4.872454 4.035179 19 H 3.489490 2.136047 2.692753 4.035179 4.872455 6 7 8 9 10 6 C 0.000000 7 C 2.439402 0.000000 8 C 3.783751 2.953780 0.000000 9 H 3.922504 4.662939 2.633838 0.000000 10 H 3.393821 5.306177 4.570884 2.492649 0.000000 11 H 2.134036 4.570884 5.306175 4.305544 2.458722 12 H 1.090366 2.633837 4.662940 5.012527 4.305544 13 H 3.455820 1.081690 2.735275 4.950225 6.018665 14 H 4.242034 2.735279 1.081691 3.714011 5.565110 15 O 5.194253 3.420490 3.420319 5.570926 7.063630 16 O 4.091566 3.680918 3.680736 4.563995 5.404957 17 S 4.095889 2.890248 2.890167 4.568512 5.806752 18 H 2.692752 1.081333 4.034822 5.614433 5.931076 19 H 4.662632 4.034821 1.081333 2.424779 4.753916 11 12 13 14 15 11 H 0.000000 12 H 2.492649 0.000000 13 H 5.565112 3.714008 0.000000 14 H 6.018660 4.950223 2.136817 0.000000 15 O 7.063749 5.571211 2.850305 2.850232 0.000000 16 O 5.405151 4.564426 3.881332 3.881280 2.650430 17 S 5.806847 4.568731 2.755336 2.755352 1.406450 18 H 4.753915 2.424777 1.796364 3.762731 3.990275 19 H 5.931077 5.614436 3.762726 1.796364 3.989991 16 17 18 19 16 O 0.000000 17 S 1.403738 0.000000 18 H 4.209079 3.545939 0.000000 19 H 4.208767 3.545792 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): 1.7347631 0.6479983 0.6285610 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5102039343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.886040126568E-02 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=2.52D-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= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 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 -0.000581427 0.000010438 -0.000846403 2 6 -0.000581374 -0.000010126 -0.000846371 3 6 -0.000256933 0.000002610 -0.000271400 4 6 0.000147558 -0.000010429 0.000436035 5 6 0.000147515 0.000010331 0.000436078 6 6 -0.000257014 -0.000002498 -0.000271351 7 6 -0.000912210 -0.000093867 -0.001499365 8 6 -0.000912111 0.000094379 -0.001499186 9 1 -0.000024510 0.000000525 -0.000031682 10 1 0.000043565 0.000002292 0.000079749 11 1 0.000043561 -0.000002313 0.000079756 12 1 -0.000024521 -0.000000514 -0.000031672 13 1 -0.000078765 -0.000025854 -0.000116960 14 1 -0.000078754 0.000025895 -0.000116932 15 8 0.000399946 -0.000000587 0.000696696 16 8 0.001499793 -0.000000892 0.001537695 17 16 0.001593274 0.000000557 0.002598801 18 1 -0.000083802 -0.000013195 -0.000166755 19 1 -0.000083792 0.000013249 -0.000166733 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598801 RMS 0.000644439 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 = 0.002804549 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 4.88535 # 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 -0.739296 0.744339 -0.744361 2 6 0 -0.739205 -0.744041 -0.744591 3 6 0 -1.871858 -1.416261 -0.085276 4 6 0 -2.890338 -0.729151 0.466491 5 6 0 -2.890450 0.728809 0.466677 6 6 0 -1.872066 1.416216 -0.084897 7 6 0 0.239469 1.476418 -1.305566 8 6 0 0.239618 -1.475827 -1.306078 9 1 0 -1.850062 -2.506364 -0.076691 10 1 0 -3.735592 -1.229624 0.937355 11 1 0 -3.735788 1.229032 0.937656 12 1 0 -1.850437 2.506320 -0.076033 13 1 0 1.069593 1.065962 -1.864486 14 1 0 1.069655 -1.065095 -1.864926 15 8 0 3.129271 0.000042 -0.179594 16 8 0 1.450711 -0.000430 1.870983 17 16 0 1.927481 -0.000020 0.550760 18 1 0 0.253287 2.557342 -1.283776 19 1 0 0.253569 -2.556756 -1.284626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488381 0.000000 3 C 2.526912 1.472915 0.000000 4 C 2.874773 2.468666 1.346800 0.000000 5 C 2.468667 2.874772 2.437931 1.457960 0.000000 6 C 1.472914 2.526911 2.832477 2.437931 1.346800 7 C 1.344943 2.490570 3.783438 4.219054 3.673712 8 C 2.490570 1.344944 2.439721 3.673711 4.219053 9 H 3.499522 2.187664 1.090355 2.129720 3.441511 10 H 3.962637 3.470312 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 4.240182 4.933248 4.607595 14 H 2.793210 2.151790 3.455860 4.607592 4.933244 15 O 3.979794 3.979698 5.198663 6.097938 6.098017 16 O 3.491539 3.491407 4.107432 4.620427 4.620557 17 S 3.056650 3.056586 4.104297 4.873409 4.873471 18 H 2.136158 3.489254 4.662849 4.873074 4.036174 19 H 3.489255 2.136159 2.693809 4.036174 4.873075 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 2.634419 0.000000 10 H 3.393847 5.306079 4.571204 2.492705 0.000000 11 H 2.134037 4.571205 5.306077 4.305583 2.458656 12 H 1.090355 2.634418 4.662492 5.012684 4.305583 13 H 3.455860 1.081652 2.731550 4.947939 6.017460 14 H 4.240180 2.731553 1.081652 3.714806 5.565092 15 O 5.198835 3.434888 3.434713 5.575520 7.063002 16 O 4.107700 3.706568 3.706382 4.579110 5.411129 17 S 4.104429 2.911219 2.911140 4.576602 5.807906 18 H 2.693808 1.081232 4.033254 5.614468 5.931753 19 H 4.662851 4.033253 1.081232 2.426296 4.755196 11 12 13 14 15 11 H 0.000000 12 H 2.492705 0.000000 13 H 5.565094 3.714804 0.000000 14 H 6.017455 4.947937 2.131057 0.000000 15 O 7.063122 5.575809 2.866587 2.866510 0.000000 16 O 5.411326 4.579546 3.903354 3.903298 2.649987 17 S 5.808000 4.576819 2.775914 2.775930 1.406313 18 H 4.755196 2.426294 1.796606 3.758490 4.003784 19 H 5.931753 5.614470 3.758486 1.796607 4.003495 16 17 18 19 16 O 0.000000 17 S 1.403674 0.000000 18 H 4.234209 3.564905 0.000000 19 H 4.233890 3.564761 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): 1.7229422 0.6449589 0.6273583 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2014047289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.914731368147E-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=1.19D-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= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 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 -0.000548819 0.000008694 -0.000799053 2 6 -0.000548761 -0.000008393 -0.000799013 3 6 -0.000247961 0.000005235 -0.000269160 4 6 0.000149194 -0.000011144 0.000406357 5 6 0.000149153 0.000011056 0.000406401 6 6 -0.000248043 -0.000005124 -0.000269116 7 6 -0.000831616 -0.000078927 -0.001352476 8 6 -0.000831486 0.000079402 -0.001352271 9 1 -0.000024456 0.000000815 -0.000032358 10 1 0.000043029 0.000002347 0.000074316 11 1 0.000043025 -0.000002367 0.000074323 12 1 -0.000024467 -0.000000803 -0.000032349 13 1 -0.000072854 -0.000021275 -0.000108757 14 1 -0.000072840 0.000021314 -0.000108727 15 8 0.000364551 -0.000000602 0.000659082 16 8 0.001452408 -0.000000893 0.001436419 17 16 0.001400181 0.000000616 0.002358770 18 1 -0.000075125 -0.000010743 -0.000146207 19 1 -0.000075111 0.000010791 -0.000146183 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358770 RMS 0.000591572 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 = 0.002996403 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.12965 # 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 -0.744560 0.744355 -0.752088 2 6 0 -0.744468 -0.744054 -0.752317 3 6 0 -1.874167 -1.416325 -0.087970 4 6 0 -2.888980 -0.729174 0.470446 5 6 0 -2.889091 0.728831 0.470633 6 6 0 -1.874375 1.416281 -0.087590 7 6 0 0.231576 1.475730 -1.318465 8 6 0 0.231726 -1.475134 -1.318976 9 1 0 -1.852871 -2.506437 -0.080538 10 1 0 -3.731446 -1.229597 0.946324 11 1 0 -3.731642 1.229002 0.946626 12 1 0 -1.853248 2.506394 -0.079879 13 1 0 1.061425 1.063383 -1.876332 14 1 0 1.061489 -1.062512 -1.876769 15 8 0 3.131874 0.000037 -0.174842 16 8 0 1.461343 -0.000436 1.881403 17 16 0 1.932410 -0.000018 0.559155 18 1 0 0.244889 2.556631 -1.300058 19 1 0 0.245173 -2.556039 -1.300905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488408 0.000000 3 C 2.526975 1.472931 0.000000 4 C 2.874789 2.468664 1.346792 0.000000 5 C 2.468664 2.874788 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 4.218966 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 3.470327 2.134038 1.089327 2.184327 11 H 3.470328 3.962647 3.393871 2.184327 1.089326 12 H 2.187655 3.499568 3.922783 3.441584 2.129733 13 H 2.151113 2.791324 4.238501 4.932172 4.607250 14 H 2.791324 2.151113 3.455873 4.607248 4.932169 15 O 3.989231 3.989132 5.203275 6.099084 6.099164 16 O 3.515110 3.514976 4.124172 4.631108 4.631240 17 S 3.072396 3.072332 4.112751 4.877021 4.877082 18 H 2.136264 3.489035 4.663039 4.873636 4.037082 19 H 3.489036 2.136265 2.694766 4.037082 4.873637 6 7 8 9 10 6 C 0.000000 7 C 2.440004 0.000000 8 C 3.783154 2.950865 0.000000 9 H 3.922783 4.662085 2.634930 0.000000 10 H 3.393871 5.305997 4.571499 2.492751 0.000000 11 H 2.134038 4.571500 5.305996 4.305618 2.458598 12 H 1.090345 2.634929 4.662086 5.012831 4.305618 13 H 3.455873 1.081617 2.728208 4.945868 6.016374 14 H 4.238499 2.728211 1.081618 3.715489 5.565069 15 O 5.203450 3.449243 3.449063 5.580232 7.062165 16 O 4.124444 3.732366 3.732174 4.594918 5.417588 17 S 4.112882 2.931915 2.931837 4.584724 5.808703 18 H 2.694765 1.081139 4.031831 5.614488 5.932368 19 H 4.663040 4.031831 1.081139 2.427663 4.756363 11 12 13 14 15 11 H 0.000000 12 H 2.492751 0.000000 13 H 5.565071 3.715487 0.000000 14 H 6.016370 4.945866 2.125896 0.000000 15 O 7.062287 5.580527 2.883147 2.883065 0.000000 16 O 5.417787 4.595360 3.925841 3.925780 2.649305 17 S 5.808796 4.584939 2.796611 2.796627 1.406223 18 H 4.756363 2.427661 1.796834 3.754681 4.017084 19 H 5.932368 5.614490 3.754677 1.796834 4.016788 16 17 18 19 16 O 0.000000 17 S 1.403655 0.000000 18 H 4.259113 3.583413 0.000000 19 H 4.258786 3.583271 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): 1.7112381 0.6419339 0.6261425 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8931203061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.941170996003E-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=2.53D-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= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.19D-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 -0.000515738 0.000007426 -0.000749786 2 6 -0.000515675 -0.000007136 -0.000749737 3 6 -0.000237144 0.000007422 -0.000261424 4 6 0.000146945 -0.000011633 0.000374201 5 6 0.000146905 0.000011554 0.000374244 6 6 -0.000237224 -0.000007312 -0.000261385 7 6 -0.000762162 -0.000065274 -0.001225297 8 6 -0.000762007 0.000065716 -0.001225071 9 1 -0.000023920 0.000001079 -0.000031946 10 1 0.000041853 0.000002372 0.000068507 11 1 0.000041849 -0.000002390 0.000068514 12 1 -0.000023931 -0.000001068 -0.000031939 13 1 -0.000067662 -0.000017361 -0.000101341 14 1 -0.000067646 0.000017400 -0.000101311 15 8 0.000329134 -0.000000613 0.000614377 16 8 0.001396854 -0.000000895 0.001340829 17 16 0.001245567 0.000000672 0.002156816 18 1 -0.000068007 -0.000008676 -0.000129140 19 1 -0.000067989 0.000008719 -0.000129113 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156816 RMS 0.000544971 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 = 0.003247590 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 5.37396 # 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 -0.749897 0.744367 -0.759925 2 6 0 -0.749805 -0.744063 -0.760154 3 6 0 -1.876529 -1.416380 -0.090789 4 6 0 -2.887562 -0.729195 0.474381 5 6 0 -2.887675 0.728851 0.474569 6 6 0 -1.876739 1.416337 -0.090409 7 6 0 0.223720 1.475122 -1.331151 8 6 0 0.223872 -1.474521 -1.331659 9 1 0 -1.855806 -2.506502 -0.084603 10 1 0 -3.727180 -1.229572 0.955306 11 1 0 -3.727376 1.228975 0.955609 12 1 0 -1.856184 2.506461 -0.083942 13 1 0 1.053180 1.061086 -1.888282 14 1 0 1.053246 -1.060210 -1.888715 15 8 0 3.134405 0.000032 -0.170077 16 8 0 1.472375 -0.000444 1.891958 17 16 0 1.937194 -0.000015 0.567485 18 1 0 0.236615 2.555989 -1.315691 19 1 0 0.236902 -2.555391 -1.316535 --------------------------------------------------------------------- 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 4.218891 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 3.962659 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 4.236982 4.931200 4.606927 14 H 2.789622 2.150487 3.455861 4.606926 4.931197 15 O 3.998720 3.998619 5.207876 6.100098 6.100180 16 O 3.539169 3.539032 4.141415 4.642160 4.642294 17 S 3.088135 3.088072 4.121152 4.880435 4.880495 18 H 2.136365 3.488837 4.663204 4.874143 4.037902 19 H 3.488838 2.136366 2.695624 4.037902 4.874144 6 7 8 9 10 6 C 0.000000 7 C 2.440251 0.000000 8 C 3.782900 2.949644 0.000000 9 H 3.922899 4.661721 2.635374 0.000000 10 H 3.393890 5.305928 4.571763 2.492789 0.000000 11 H 2.134038 4.571764 5.305927 4.305649 2.458548 12 H 1.090337 2.635373 4.661722 5.012963 4.305648 13 H 3.455861 1.081585 2.725231 4.944001 6.015393 14 H 4.236980 2.725234 1.081585 3.716069 5.565035 15 O 5.208054 3.463535 3.463349 5.585001 7.061145 16 O 4.141691 3.758306 3.758107 4.611281 5.424338 17 S 4.121281 2.952429 2.952353 4.592880 5.809246 18 H 2.695624 1.081054 4.030562 5.614501 5.932923 19 H 4.663206 4.030562 1.081054 2.428883 4.757415 11 12 13 14 15 11 H 0.000000 12 H 2.492789 0.000000 13 H 5.565036 3.716067 0.000000 14 H 6.015389 4.944000 2.121296 0.000000 15 O 7.061269 5.585301 2.899925 2.899837 0.000000 16 O 5.424540 4.611730 3.948770 3.948704 2.648458 17 S 5.809339 4.593092 2.817482 2.817498 1.406169 18 H 4.757415 2.428882 1.797046 3.751285 4.030203 19 H 5.932923 5.614503 3.751281 1.797046 4.029899 16 17 18 19 16 O 0.000000 17 S 1.403668 0.000000 18 H 4.283861 3.601594 0.000000 19 H 4.283524 3.601455 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): 1.6996553 0.6389215 0.6249110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5854842243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.965589752133E-02 A.U. after 11 cycles NFock= 10 Conv=0.70D-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= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.99D-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 -0.000483106 0.000006536 -0.000700223 2 6 -0.000483034 -0.000006259 -0.000700157 3 6 -0.000224985 0.000009097 -0.000249771 4 6 0.000141511 -0.000011860 0.000340924 5 6 0.000141472 0.000011795 0.000340960 6 6 -0.000225065 -0.000008994 -0.000249741 7 6 -0.000702144 -0.000053589 -0.001115198 8 6 -0.000701976 0.000053999 -0.001114970 9 1 -0.000022999 0.000001290 -0.000030716 10 1 0.000040149 0.000002366 0.000062560 11 1 0.000040148 -0.000002380 0.000062567 12 1 -0.000023008 -0.000001279 -0.000030713 13 1 -0.000063148 -0.000014114 -0.000094705 14 1 -0.000063132 0.000014149 -0.000094677 15 8 0.000294288 -0.000000619 0.000565440 16 8 0.001336427 -0.000000900 0.001251535 17 16 0.001122760 0.000000722 0.001986745 18 1 -0.000062088 -0.000006994 -0.000114942 19 1 -0.000062070 0.000007034 -0.000114917 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986745 RMS 0.000503770 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 = 0.003516336 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 5.61827 # 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 -0.755285 0.744376 -0.767821 2 6 0 -0.755192 -0.744070 -0.768050 3 6 0 -1.878926 -1.416426 -0.093689 4 6 0 -2.886117 -0.729213 0.478250 5 6 0 -2.886229 0.728868 0.478437 6 6 0 -1.879137 1.416385 -0.093309 7 6 0 0.215882 1.474590 -1.343657 8 6 0 0.216036 -1.473984 -1.344162 9 1 0 -1.858820 -2.506560 -0.088787 10 1 0 -3.722851 -1.229551 0.964206 11 1 0 -3.723048 1.228952 0.964510 12 1 0 -1.859199 2.506520 -0.088126 13 1 0 1.044841 1.059043 -1.900350 14 1 0 1.044910 -1.058163 -1.900778 15 8 0 3.136841 0.000027 -0.165367 16 8 0 1.483747 -0.000451 1.902628 17 16 0 1.941888 -0.000012 0.575793 18 1 0 0.228418 2.555416 -1.330784 19 1 0 0.228708 -2.554813 -1.331624 --------------------------------------------------------------------- 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 2.874822 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 4.218825 3.674129 8 C 2.489329 1.344606 2.440464 3.674128 4.218824 9 H 3.499637 2.187639 1.090330 2.129749 3.441701 10 H 3.962670 3.470360 2.134038 1.089319 2.184333 11 H 3.470360 3.962669 3.393906 2.184333 1.089319 12 H 2.187638 3.499637 3.923000 3.441701 2.129749 13 H 2.149905 2.788089 4.235610 4.930317 4.606621 14 H 2.788089 2.149906 3.455827 4.606620 4.930314 15 O 4.008198 4.008095 5.212428 6.100988 6.101071 16 O 3.563613 3.563473 4.159068 4.653564 4.653700 17 S 3.103893 3.103832 4.129535 4.883736 4.883795 18 H 2.136460 3.488662 4.663350 4.874599 4.038637 19 H 3.488662 2.136461 2.696392 4.038637 4.874599 6 7 8 9 10 6 C 0.000000 7 C 2.440464 0.000000 8 C 3.782673 2.948574 0.000000 9 H 3.923000 4.661399 2.635755 0.000000 10 H 3.393906 5.305867 4.571995 2.492821 0.000000 11 H 2.134039 4.571996 5.305866 4.305674 2.458503 12 H 1.090330 2.635754 4.661399 5.013079 4.305674 13 H 3.455827 1.081554 2.722589 4.942320 6.014502 14 H 4.235609 2.722592 1.081555 3.716559 5.564984 15 O 5.212609 3.477744 3.477552 5.589765 7.059969 16 O 4.159349 3.784388 3.784183 4.628074 5.431389 17 S 4.129662 2.972849 2.972774 4.601068 5.809638 18 H 2.696391 1.080975 4.029441 5.614509 5.933421 19 H 4.663351 4.029441 1.080976 2.429968 4.758358 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 5.564985 3.716557 0.000000 14 H 6.014499 4.942319 2.117206 0.000000 15 O 7.060096 5.590071 2.916872 2.916778 0.000000 16 O 5.431595 4.628531 3.972129 3.972057 2.647513 17 S 5.809729 4.601277 2.838586 2.838601 1.406140 18 H 4.758358 2.429966 1.797243 3.748267 4.043159 19 H 5.933421 5.614511 3.748263 1.797243 4.042846 16 17 18 19 16 O 0.000000 17 S 1.403704 0.000000 18 H 4.308511 3.619561 0.000000 19 H 4.308164 3.619425 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): 1.6881980 0.6359188 0.6236609 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2785759744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.988192810166E-02 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=1.49D-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= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 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 -0.000451626 0.000005919 -0.000651719 2 6 -0.000451559 -0.000005657 -0.000651657 3 6 -0.000211986 0.000010277 -0.000235660 4 6 0.000133632 -0.000011814 0.000307707 5 6 0.000133595 0.000011758 0.000307740 6 6 -0.000212069 -0.000010171 -0.000235638 7 6 -0.000650099 -0.000043953 -0.001019715 8 6 -0.000649916 0.000044334 -0.001019470 9 1 -0.000021805 0.000001432 -0.000028946 10 1 0.000038060 0.000002327 0.000056692 11 1 0.000038057 -0.000002342 0.000056698 12 1 -0.000021817 -0.000001422 -0.000028942 13 1 -0.000059248 -0.000011460 -0.000088800 14 1 -0.000059229 0.000011494 -0.000088769 15 8 0.000260684 -0.000000626 0.000514856 16 8 0.001274065 -0.000000905 0.001168976 17 16 0.001025475 0.000000772 0.001842798 18 1 -0.000057118 -0.000005653 -0.000103091 19 1 -0.000057096 0.000005688 -0.000103061 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842798 RMS 0.000467263 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 = 0.003770406 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 5.86259 # 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 -0.760706 0.744384 -0.775737 2 6 0 -0.760612 -0.744074 -0.775965 3 6 0 -1.881343 -1.416465 -0.096632 4 6 0 -2.884671 -0.729228 0.482010 5 6 0 -2.884784 0.728883 0.482198 6 6 0 -1.881555 1.416425 -0.096251 7 6 0 0.208043 1.474126 -1.356014 8 6 0 0.208199 -1.473516 -1.356516 9 1 0 -1.861872 -2.506608 -0.093010 10 1 0 -3.718512 -1.229532 0.972940 11 1 0 -3.718710 1.228931 0.973246 12 1 0 -1.862254 2.506570 -0.092348 13 1 0 1.036390 1.057227 -1.912552 14 1 0 1.036461 -1.056342 -1.912976 15 8 0 3.139160 0.000021 -0.160769 16 8 0 1.495411 -0.000460 1.913400 17 16 0 1.946540 -0.000008 0.584113 18 1 0 0.220262 2.554908 -1.345428 19 1 0 0.220555 -2.554300 -1.346264 --------------------------------------------------------------------- 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 4.218765 9 H 3.499662 2.187631 1.090323 2.129752 3.441746 10 H 3.962681 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 4.929510 4.606327 14 H 2.786707 2.149366 3.455774 4.606326 4.929508 15 O 4.017614 4.017507 5.216896 6.101763 6.101849 16 O 3.588358 3.588214 4.177052 4.665308 4.665447 17 S 3.119694 3.119634 4.137929 4.887002 4.887061 18 H 2.136549 3.488507 4.663479 4.875007 4.039294 19 H 3.488508 2.136550 2.697077 4.039295 4.875007 6 7 8 9 10 6 C 0.000000 7 C 2.440646 0.000000 8 C 3.782473 2.947642 0.000000 9 H 3.923084 4.661114 2.636082 0.000000 10 H 3.393917 5.305812 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 2.720245 4.940808 6.013687 14 H 4.234369 2.720248 1.081526 3.716973 5.564915 15 O 5.217082 3.491854 3.491655 5.594471 7.058667 16 O 4.177339 3.810616 3.810402 4.645192 5.438757 17 S 4.138053 2.993248 2.993175 4.609289 5.809968 18 H 2.697076 1.080903 4.028457 5.614515 5.933866 19 H 4.663480 4.028457 1.080903 2.430931 4.759198 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 5.564916 3.716971 0.000000 14 H 6.013685 4.940807 2.113569 0.000000 15 O 7.058796 5.594784 2.933951 2.933850 0.000000 16 O 5.438966 4.645658 3.995912 3.995832 2.646525 17 S 5.810058 4.609494 2.859975 2.859989 1.406127 18 H 4.759198 2.430929 1.797427 3.745586 4.055963 19 H 5.933866 5.614517 3.745583 1.797427 4.055639 16 17 18 19 16 O 0.000000 17 S 1.403753 0.000000 18 H 4.333114 3.637411 0.000000 19 H 4.332755 3.637278 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): 1.6768700 0.6329227 0.6223894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9724392768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.100916575412E-01 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=2.54D-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= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 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 -0.000421786 0.000005533 -0.000605364 2 6 -0.000421723 -0.000005280 -0.000605306 3 6 -0.000198740 0.000011008 -0.000220383 4 6 0.000124098 -0.000011542 0.000275566 5 6 0.000124065 0.000011489 0.000275604 6 6 -0.000198821 -0.000010907 -0.000220373 7 6 -0.000604818 -0.000036173 -0.000936647 8 6 -0.000604607 0.000036534 -0.000936368 9 1 -0.000020439 0.000001507 -0.000026873 10 1 0.000035717 0.000002264 0.000051064 11 1 0.000035713 -0.000002279 0.000051070 12 1 -0.000020453 -0.000001497 -0.000026866 13 1 -0.000055881 -0.000009307 -0.000083531 14 1 -0.000055860 0.000009342 -0.000083499 15 8 0.000228828 -0.000000641 0.000464899 16 8 0.001212288 -0.000000912 0.001093249 17 16 0.000948186 0.000000830 0.001719985 18 1 -0.000052898 -0.000004593 -0.000093131 19 1 -0.000052869 0.000004625 -0.000093095 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719985 RMS 0.000434888 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 = 0.003991832 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.10690 # 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 -0.766145 0.744390 -0.783638 2 6 0 -0.766049 -0.744077 -0.783865 3 6 0 -1.883767 -1.416497 -0.099587 4 6 0 -2.883251 -0.729242 0.485631 5 6 0 -2.883365 0.728896 0.485819 6 6 0 -1.883979 1.416458 -0.099206 7 6 0 0.200190 1.473725 -1.368247 8 6 0 0.200349 -1.473110 -1.368745 9 1 0 -1.864929 -2.506649 -0.097203 10 1 0 -3.714210 -1.229516 0.981446 11 1 0 -3.714409 1.228911 0.981752 12 1 0 -1.865312 2.506612 -0.096541 13 1 0 1.027811 1.055611 -1.924902 14 1 0 1.027885 -1.054721 -1.925320 15 8 0 3.141348 0.000014 -0.156328 16 8 0 1.507327 -0.000469 1.924263 17 16 0 1.951190 -0.000003 0.592475 18 1 0 0.212119 2.554460 -1.359699 19 1 0 0.212417 -2.553846 -1.360529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488467 0.000000 3 C 2.527140 1.472983 0.000000 4 C 2.874852 2.468681 1.346762 0.000000 5 C 2.468681 2.874852 2.438157 1.458139 0.000000 6 C 1.472982 2.527140 2.832955 2.438157 1.346762 7 C 1.344433 2.488727 3.782295 4.218713 3.674322 8 C 2.488727 1.344433 2.440800 3.674322 4.218712 9 H 3.499682 2.187625 1.090317 2.129753 3.441784 10 H 3.962691 3.470393 2.134038 1.089311 2.184337 11 H 3.470393 3.962690 3.393925 2.184336 1.089311 12 H 2.187624 3.499682 3.923153 3.441784 2.129753 13 H 2.148864 2.785458 4.233246 4.928770 4.606041 14 H 2.785459 2.148865 3.455706 4.606041 4.928769 15 O 4.026923 4.026813 5.221255 6.102436 6.102523 16 O 3.613339 3.613190 4.195309 4.677387 4.677528 17 S 3.135556 3.135497 4.146359 4.890299 4.890357 18 H 2.136633 3.488372 4.663595 4.875373 4.039881 19 H 3.488373 2.136633 2.697688 4.039881 4.875373 6 7 8 9 10 6 C 0.000000 7 C 2.440800 0.000000 8 C 3.782295 2.946834 0.000000 9 H 3.923153 4.660863 2.636360 0.000000 10 H 3.393925 5.305760 4.572364 2.492869 0.000000 11 H 2.134038 4.572364 5.305760 4.305709 2.458427 12 H 1.090317 2.636360 4.660863 5.013261 4.305709 13 H 3.455705 1.081499 2.718167 4.939445 6.012938 14 H 4.233246 2.718170 1.081499 3.717322 5.564828 15 O 5.221445 3.505850 3.505642 5.599077 7.057262 16 O 4.195601 3.836988 3.836765 4.662550 5.446459 17 S 4.146481 3.013686 3.013614 4.617541 5.810315 18 H 2.697688 1.080835 4.027597 5.614521 5.934264 19 H 4.663595 4.027597 1.080835 2.431786 4.759947 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 5.564829 3.717320 0.000000 14 H 6.012936 4.939445 2.110332 0.000000 15 O 7.057395 5.599397 2.951131 2.951021 0.000000 16 O 5.446672 4.663025 4.020113 4.020025 2.645540 17 S 5.810403 4.617743 2.881689 2.881703 1.406123 18 H 4.759947 2.431785 1.797597 3.743205 4.068621 19 H 5.934264 5.614522 3.743202 1.797597 4.068285 16 17 18 19 16 O 0.000000 17 S 1.403807 0.000000 18 H 4.357709 3.655219 0.000000 19 H 4.357336 3.655088 5.108306 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6656763 0.6299305 0.6210940 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6671078861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.102867855876E-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=1.21D-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= 57 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 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 -0.000393957 0.000005310 -0.000561906 2 6 -0.000393884 -0.000005067 -0.000561832 3 6 -0.000185741 0.000011374 -0.000205043 4 6 0.000113644 -0.000011086 0.000245312 5 6 0.000113611 0.000011041 0.000245345 6 6 -0.000185825 -0.000011280 -0.000205037 7 6 -0.000565255 -0.000029973 -0.000864108 8 6 -0.000565026 0.000030312 -0.000863818 9 1 -0.000019007 0.000001522 -0.000024687 10 1 0.000033241 0.000002182 0.000045798 11 1 0.000033239 -0.000002195 0.000045804 12 1 -0.000019019 -0.000001512 -0.000024683 13 1 -0.000052962 -0.000007566 -0.000078801 14 1 -0.000052940 0.000007598 -0.000078768 15 8 0.000199245 -0.000000652 0.000417332 16 8 0.001153044 -0.000000923 0.001024371 17 16 0.000886109 0.000000885 0.001614063 18 1 -0.000049272 -0.000003756 -0.000084688 19 1 -0.000049244 0.000003786 -0.000084654 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614063 RMS 0.000406178 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 = 0.004165894 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.35122 # 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 -0.771590 0.744394 -0.791499 2 6 0 -0.771494 -0.744078 -0.791724 3 6 0 -1.886189 -1.416522 -0.102532 4 6 0 -2.881878 -0.729255 0.489088 5 6 0 -2.881992 0.728908 0.489277 6 6 0 -1.886402 1.416485 -0.102151 7 6 0 0.192312 1.473377 -1.380373 8 6 0 0.192475 -1.472757 -1.380867 9 1 0 -1.867964 -2.506681 -0.101320 10 1 0 -3.709982 -1.229500 0.989674 11 1 0 -3.710182 1.228894 0.989982 12 1 0 -1.868350 2.506646 -0.100657 13 1 0 1.019094 1.054172 -1.937404 14 1 0 1.019172 -1.053277 -1.937817 15 8 0 3.143393 0.000007 -0.152072 16 8 0 1.519469 -0.000480 1.935205 17 16 0 1.955868 0.000002 0.600896 18 1 0 0.203971 2.554065 -1.373651 19 1 0 0.204274 -2.553446 -1.374474 --------------------------------------------------------------------- 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 2.874867 2.468688 1.346754 0.000000 5 C 2.468688 2.874866 2.438182 1.458163 0.000000 6 C 1.472994 2.527165 2.833007 2.438182 1.346754 7 C 1.344358 2.488481 3.782137 4.218663 3.674394 8 C 2.488481 1.344358 2.440931 3.674394 4.218663 9 H 3.499696 2.187619 1.090312 2.129753 3.441815 10 H 3.962699 3.470408 2.134037 1.089307 2.184337 11 H 3.470408 3.962699 3.393930 2.184337 1.089307 12 H 2.187619 3.499696 3.923209 3.441815 2.129752 13 H 2.148398 2.784329 4.232228 4.928089 4.605763 14 H 2.784331 2.148399 3.455624 4.605763 4.928088 15 O 4.036097 4.035983 5.225486 6.103016 6.103105 16 O 3.638503 3.638351 4.213793 4.689800 4.689944 17 S 3.151493 3.151435 4.154846 4.893679 4.893736 18 H 2.136710 3.488254 4.663698 4.875700 4.040405 19 H 3.488255 2.136711 2.698234 4.040405 4.875700 6 7 8 9 10 6 C 0.000000 7 C 2.440931 0.000000 8 C 3.782137 2.946135 0.000000 9 H 3.923209 4.660642 2.636598 0.000000 10 H 3.393930 5.305712 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 2.716322 4.938217 6.012247 14 H 4.232228 2.716326 1.081474 3.717615 5.564725 15 O 5.225681 3.519719 3.519502 5.603550 7.055780 16 O 4.214092 3.863503 3.863269 4.680084 5.454510 17 S 4.154965 3.034203 3.034132 4.625825 5.810738 18 H 2.698233 1.080771 4.026845 5.614525 5.934619 19 H 4.663698 4.026845 1.080772 2.432546 4.760613 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 H 5.564725 3.717614 0.000000 14 H 6.012246 4.938218 2.107449 0.000000 15 O 7.055915 5.603878 2.968387 2.968267 0.000000 16 O 5.454728 4.680569 4.044721 4.044624 2.644590 17 S 5.810824 4.626022 2.903754 2.903766 1.406121 18 H 4.760613 2.432545 1.797755 3.741090 4.081135 19 H 5.934619 5.614526 3.741087 1.797754 4.080786 16 17 18 19 16 O 0.000000 17 S 1.403861 0.000000 18 H 4.382324 3.673039 0.000000 19 H 4.381935 3.672909 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): 1.6546230 0.6269398 0.6197721 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3626223787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.104688772079E-01 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=2.54D-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= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 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 -0.000368371 0.000005198 -0.000521885 2 6 -0.000368295 -0.000004967 -0.000521803 3 6 -0.000173366 0.000011458 -0.000190315 4 6 0.000102860 -0.000010502 0.000217422 5 6 0.000102827 0.000010464 0.000217448 6 6 -0.000173451 -0.000011369 -0.000190313 7 6 -0.000530540 -0.000025061 -0.000800517 8 6 -0.000530299 0.000025380 -0.000800218 9 1 -0.000017587 0.000001493 -0.000022538 10 1 0.000030753 0.000002085 0.000040982 11 1 0.000030751 -0.000002096 0.000040988 12 1 -0.000017598 -0.000001484 -0.000022535 13 1 -0.000050426 -0.000006154 -0.000074530 14 1 -0.000050403 0.000006185 -0.000074497 15 8 0.000172227 -0.000000666 0.000373432 16 8 0.001097712 -0.000000937 0.000962084 17 16 0.000835452 0.000000945 0.001521721 18 1 -0.000046137 -0.000003093 -0.000077481 19 1 -0.000046107 0.000003120 -0.000077445 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521721 RMS 0.000380735 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 = 0.004294427 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.59553 # 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 -0.777036 0.744397 -0.799302 2 6 0 -0.776938 -0.744077 -0.799526 3 6 0 -1.888603 -1.416542 -0.105452 4 6 0 -2.880568 -0.729266 0.492366 5 6 0 -2.880683 0.728918 0.492555 6 6 0 -1.888819 1.416506 -0.105071 7 6 0 0.184406 1.473078 -1.392402 8 6 0 0.184572 -1.472453 -1.392891 9 1 0 -1.870962 -2.506706 -0.105328 10 1 0 -3.705857 -1.229486 0.997594 11 1 0 -3.706057 1.228878 0.997903 12 1 0 -1.871349 2.506672 -0.104665 13 1 0 1.010235 1.052891 -1.950059 14 1 0 1.010318 -1.051991 -1.950465 15 8 0 3.145292 -0.000001 -0.148018 16 8 0 1.531818 -0.000491 1.946220 17 16 0 1.960593 0.000007 0.609387 18 1 0 0.195807 2.553718 -1.387325 19 1 0 0.196115 -2.553093 -1.388142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527186 1.473006 0.000000 4 C 2.874880 2.468697 1.346747 0.000000 5 C 2.468697 2.874879 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 3.674453 8 C 2.488265 1.344289 2.441040 3.674452 4.218617 9 H 3.499706 2.187615 1.090307 2.129750 3.441840 10 H 3.962707 3.470423 2.134037 1.089302 2.184337 11 H 3.470423 3.962707 3.393932 2.184337 1.089302 12 H 2.187614 3.499706 3.923252 3.441840 2.129750 13 H 2.147964 2.783309 4.231305 4.927461 4.605493 14 H 2.783311 2.147965 3.455534 4.605493 4.927461 15 O 4.045114 4.044996 5.229579 6.103516 6.103607 16 O 3.663817 3.663658 4.232475 4.702548 4.702695 17 S 3.167512 3.167455 4.163402 4.897180 4.897235 18 H 2.136782 3.488151 4.663789 4.875993 4.040871 19 H 3.488151 2.136783 2.698721 4.040871 4.875993 6 7 8 9 10 6 C 0.000000 7 C 2.441040 0.000000 8 C 3.781998 2.945531 0.000000 9 H 3.923252 4.660448 2.636800 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 2.714686 4.937110 6.011609 14 H 4.231305 2.714689 1.081450 3.717862 5.564608 15 O 5.229780 3.533454 3.533226 5.607869 7.054240 16 O 4.232780 3.890156 3.889911 4.697752 5.462926 17 S 4.163519 3.054822 3.054751 4.634138 5.811284 18 H 2.698721 1.080712 4.026191 5.614529 5.934936 19 H 4.663790 4.026191 1.080712 2.433222 4.761204 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 5.564609 3.717861 0.000000 14 H 6.011608 4.937111 2.104882 0.000000 15 O 7.054379 5.608206 2.985699 2.985567 0.000000 16 O 5.463148 4.698249 4.069723 4.069615 2.643696 17 S 5.811368 4.634331 2.926176 2.926186 1.406120 18 H 4.761204 2.433221 1.797900 3.739210 4.093509 19 H 5.934936 5.614531 3.739207 1.797899 4.093145 16 17 18 19 16 O 0.000000 17 S 1.403913 0.000000 18 H 4.406975 3.690903 0.000000 19 H 4.406569 3.690776 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): 1.6437172 0.6239492 0.6184218 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0590396834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.106393704418E-01 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=1.48D-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= 57 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 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 -0.000345140 0.000005159 -0.000485545 2 6 -0.000345062 -0.000004938 -0.000485457 3 6 -0.000161903 0.000011337 -0.000176696 4 6 0.000092240 -0.000009836 0.000192190 5 6 0.000092206 0.000009804 0.000192212 6 6 -0.000161990 -0.000011252 -0.000176702 7 6 -0.000499974 -0.000021178 -0.000744589 8 6 -0.000499721 0.000021479 -0.000744279 9 1 -0.000016236 0.000001436 -0.000020520 10 1 0.000028342 0.000001980 0.000036656 11 1 0.000028340 -0.000001990 0.000036660 12 1 -0.000016248 -0.000001428 -0.000020518 13 1 -0.000048206 -0.000005011 -0.000070644 14 1 -0.000048182 0.000005040 -0.000070610 15 8 0.000147930 -0.000000684 0.000333965 16 8 0.001047098 -0.000000957 0.000906029 17 16 0.000793271 0.000001011 0.001440379 18 1 -0.000043399 -0.000002567 -0.000071284 19 1 -0.000043367 0.000002593 -0.000071247 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440379 RMS 0.000358208 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 = 0.004381207 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.83985 # 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 -0.782476 0.744399 -0.807035 2 6 0 -0.782377 -0.744075 -0.807258 3 6 0 -1.891009 -1.416557 -0.108340 4 6 0 -2.879333 -0.729275 0.495457 5 6 0 -2.879448 0.728927 0.495646 6 6 0 -1.891226 1.416522 -0.107959 7 6 0 0.176467 1.472821 -1.404339 8 6 0 0.176637 -1.472191 -1.404823 9 1 0 -1.873910 -2.506724 -0.109212 10 1 0 -3.701855 -1.229474 1.005190 11 1 0 -3.702055 1.228863 1.005500 12 1 0 -1.874300 2.506692 -0.108549 13 1 0 1.001235 1.051750 -1.962857 14 1 0 1.001322 -1.050844 -1.963256 15 8 0 3.147043 -0.000009 -0.144172 16 8 0 1.544363 -0.000503 1.957297 17 16 0 1.965378 0.000014 0.617951 18 1 0 0.187622 2.553414 -1.400751 19 1 0 0.187935 -2.552784 -1.401561 --------------------------------------------------------------------- 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 2.874893 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 2.782386 4.230467 4.926882 4.605232 14 H 2.782388 2.147562 3.455437 4.605232 4.926882 15 O 4.053967 4.053844 5.233532 6.103946 6.104040 16 O 3.689253 3.689089 4.251334 4.715630 4.715781 17 S 3.183613 3.183558 4.172037 4.900825 4.900879 18 H 2.136849 3.488060 4.663871 4.876255 4.041286 19 H 3.488061 2.136850 2.699156 4.041286 4.876255 6 7 8 9 10 6 C 0.000000 7 C 2.441132 0.000000 8 C 3.781875 2.945012 0.000000 9 H 3.923284 4.660277 2.636970 0.000000 10 H 3.393932 5.305621 4.572721 2.492918 0.000000 11 H 2.134037 4.572721 5.305620 4.305730 2.458337 12 H 1.090302 2.636970 4.660277 5.013416 4.305729 13 H 3.455436 1.081428 2.713234 4.936112 6.011018 14 H 4.230468 2.713238 1.081428 3.718068 5.564482 15 O 5.233739 3.547050 3.546811 5.612024 7.052660 16 O 4.251648 3.916940 3.916681 4.715527 5.471716 17 S 4.172150 3.075552 3.075482 4.642482 5.811981 18 H 2.699155 1.080656 4.025622 5.614533 5.935218 19 H 4.663872 4.025622 1.080657 2.433823 4.761729 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 4.936113 2.102594 0.000000 15 O 7.052802 5.612371 3.003048 3.002905 0.000000 16 O 5.471943 4.716037 4.095098 4.094978 2.642869 17 S 5.812062 4.642668 2.948947 2.948955 1.406116 18 H 4.761729 2.433822 1.798034 3.737539 4.105744 19 H 5.935218 5.614534 3.737535 1.798033 4.105362 16 17 18 19 16 O 0.000000 17 S 1.403959 0.000000 18 H 4.431673 3.708831 0.000000 19 H 4.431248 3.708706 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): 1.6329668 0.6209577 0.6170415 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7564365555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.107995767976E-01 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=1.48D-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=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 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 -0.000324264 0.000005166 -0.000452919 2 6 -0.000324185 -0.000004954 -0.000452827 3 6 -0.000151527 0.000011078 -0.000164441 4 6 0.000082151 -0.000009155 0.000169721 5 6 0.000082119 0.000009129 0.000169739 6 6 -0.000151614 -0.000010997 -0.000164453 7 6 -0.000472954 -0.000018123 -0.000695279 8 6 -0.000472690 0.000018408 -0.000694960 9 1 -0.000014996 0.000001361 -0.000018696 10 1 0.000026066 0.000001873 0.000032818 11 1 0.000026065 -0.000001882 0.000032822 12 1 -0.000015008 -0.000001354 -0.000018696 13 1 -0.000046255 -0.000004079 -0.000067082 14 1 -0.000046229 0.000004108 -0.000067048 15 8 0.000126367 -0.000000705 0.000299233 16 8 0.001001529 -0.000000980 0.000855687 17 16 0.000757373 0.000001083 0.001368169 18 1 -0.000040991 -0.000002145 -0.000065913 19 1 -0.000040958 0.000002169 -0.000065874 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368169 RMS 0.000338275 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 = 0.004437520 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.08416 # 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 -0.787909 0.744399 -0.814692 2 6 0 -0.787808 -0.744072 -0.814913 3 6 0 -1.893406 -1.416567 -0.111193 4 6 0 -2.878180 -0.729284 0.498360 5 6 0 -2.878296 0.728935 0.498550 6 6 0 -1.893624 1.416534 -0.110812 7 6 0 0.168499 1.472600 -1.416187 8 6 0 0.168673 -1.471965 -1.416665 9 1 0 -1.876807 -2.506736 -0.112968 10 1 0 -3.697986 -1.229462 1.012459 11 1 0 -3.698187 1.228849 1.012770 12 1 0 -1.877200 2.506706 -0.112304 13 1 0 0.992100 1.050733 -1.975785 14 1 0 0.992192 -1.049821 -1.976177 15 8 0 3.148650 -0.000019 -0.140530 16 8 0 1.557097 -0.000516 1.968428 17 16 0 1.970227 0.000021 0.626586 18 1 0 0.179413 2.553147 -1.413948 19 1 0 0.179734 -2.552511 -1.414749 --------------------------------------------------------------------- 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 2.874905 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 4.218535 3.674535 8 C 2.487909 1.344169 2.441208 3.674535 4.218534 9 H 3.499714 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 2.187608 3.499713 3.923307 3.441875 2.129743 13 H 2.147186 2.781550 4.229706 4.926349 4.604981 14 H 2.781552 2.147188 3.455335 4.604981 4.926350 15 O 4.062653 4.062525 5.237346 6.104317 6.104414 16 O 3.714796 3.714626 4.270362 4.729047 4.729202 17 S 3.199796 3.199743 4.180753 4.904628 4.904680 18 H 2.136911 3.487981 4.663944 4.876489 4.041656 19 H 3.487982 2.136912 2.699544 4.041656 4.876489 6 7 8 9 10 6 C 0.000000 7 C 2.441208 0.000000 8 C 3.781765 2.944565 0.000000 9 H 3.923307 4.660126 2.637114 0.000000 10 H 3.393929 5.305579 4.572800 2.492931 0.000000 11 H 2.134036 4.572801 5.305578 4.305730 2.458311 12 H 1.090297 2.637114 4.660127 5.013443 4.305729 13 H 3.455334 1.081407 2.711946 4.935210 6.010473 14 H 4.229707 2.711949 1.081407 3.718240 5.564349 15 O 5.237559 3.560507 3.560254 5.616014 7.051052 16 O 4.270684 3.943843 3.943570 4.733397 5.480883 17 S 4.180862 3.096391 3.096323 4.650855 5.812845 18 H 2.699543 1.080604 4.025127 5.614536 5.935470 19 H 4.663945 4.025127 1.080605 2.434357 4.762196 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 5.564349 3.718239 0.000000 14 H 6.010474 4.935212 2.100554 0.000000 15 O 7.051198 5.616371 3.020422 3.020264 0.000000 16 O 5.481116 4.733920 4.120821 4.120688 2.642110 17 S 5.812923 4.651034 2.972047 2.972053 1.406110 18 H 4.762196 2.434356 1.798157 3.736053 4.117841 19 H 5.935470 5.614537 3.736050 1.798156 4.117440 16 17 18 19 16 O 0.000000 17 S 1.404001 0.000000 18 H 4.456419 3.726827 0.000000 19 H 4.455974 3.726706 5.105658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223793 0.6179651 0.6156298 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4549046494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.109506793269E-01 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=1.48D-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= 57 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 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 -0.000305665 0.000005197 -0.000423882 2 6 -0.000305584 -0.000004994 -0.000423784 3 6 -0.000142294 0.000010740 -0.000153633 4 6 0.000072829 -0.000008489 0.000149948 5 6 0.000072797 0.000008467 0.000149963 6 6 -0.000142382 -0.000010662 -0.000153652 7 6 -0.000448988 -0.000015721 -0.000651692 8 6 -0.000448714 0.000015989 -0.000651363 9 1 -0.000013887 0.000001283 -0.000017088 10 1 0.000023971 0.000001768 0.000029453 11 1 0.000023969 -0.000001776 0.000029457 12 1 -0.000013899 -0.000001276 -0.000017089 13 1 -0.000044525 -0.000003322 -0.000063802 14 1 -0.000044498 0.000003350 -0.000063767 15 8 0.000107423 -0.000000731 0.000269185 16 8 0.000960929 -0.000001008 0.000810524 17 16 0.000726199 0.000001162 0.001303650 18 1 -0.000038857 -0.000001806 -0.000061235 19 1 -0.000038823 0.000001828 -0.000061195 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303650 RMS 0.000320634 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 = 0.004476126 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.32847 # 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 -0.793334 0.744398 -0.822272 2 6 0 -0.793232 -0.744068 -0.822491 3 6 0 -1.895795 -1.416573 -0.114012 4 6 0 -2.877112 -0.729291 0.501079 5 6 0 -2.877228 0.728942 0.501269 6 6 0 -1.896014 1.416542 -0.113632 7 6 0 0.160502 1.472411 -1.427946 8 6 0 0.160681 -1.471771 -1.428418 9 1 0 -1.879654 -2.506744 -0.116599 10 1 0 -3.694255 -1.229451 1.019407 11 1 0 -3.694457 1.228836 1.019719 12 1 0 -1.880049 2.506715 -0.115935 13 1 0 0.982837 1.049826 -1.988825 14 1 0 0.982934 -1.048909 -1.989209 15 8 0 3.150119 -0.000029 -0.137079 16 8 0 1.570016 -0.000530 1.979606 17 16 0 1.975141 0.000030 0.635286 18 1 0 0.171185 2.552913 -1.426930 19 1 0 0.171513 -2.552272 -1.427722 --------------------------------------------------------------------- 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 1.473041 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 2.146839 2.780793 4.229015 4.925859 4.604741 14 H 2.780795 2.146841 3.455231 4.604742 4.925860 15 O 4.071177 4.071043 5.241028 6.104636 6.104736 16 O 3.740435 3.740258 4.289552 4.742792 4.742951 17 S 3.216056 3.216004 4.189553 4.908593 4.908642 18 H 2.136969 3.487911 4.664009 4.876699 4.041985 19 H 3.487912 2.136970 2.699890 4.041985 4.876699 6 7 8 9 10 6 C 0.000000 7 C 2.441271 0.000000 8 C 3.781667 2.944181 0.000000 9 H 3.923321 4.659993 2.637235 0.000000 10 H 3.393925 5.305539 4.572865 2.492942 0.000000 11 H 2.134037 4.572866 5.305539 4.305727 2.458287 12 H 1.090293 2.637235 4.659994 5.013459 4.305727 13 H 3.455230 1.081387 2.710801 4.934397 6.009971 14 H 4.229017 2.710805 1.081387 3.718382 5.564213 15 O 5.241248 3.573825 3.573558 5.619845 7.049425 16 O 4.289883 3.970855 3.970566 4.751358 5.490426 17 S 4.189658 3.117330 3.117264 4.659259 5.813882 18 H 2.699890 1.080555 4.024697 5.614538 5.935694 19 H 4.664009 4.024698 1.080556 2.434831 4.762610 11 12 13 14 15 11 H 0.000000 12 H 2.492942 0.000000 13 H 5.564212 3.718381 0.000000 14 H 6.009972 4.934399 2.098735 0.000000 15 O 7.049575 5.620214 3.037807 3.037634 0.000000 16 O 5.490665 4.751896 4.146863 4.146716 2.641416 17 S 5.813958 4.659431 2.995447 2.995450 1.406101 18 H 4.762611 2.434831 1.798270 3.734731 4.129803 19 H 5.935694 5.614538 3.734728 1.798269 4.129382 16 17 18 19 16 O 0.000000 17 S 1.404038 0.000000 18 H 4.481214 3.744891 0.000000 19 H 4.480745 3.744773 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): 1.6119619 0.6149716 0.6141862 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1545463805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.110937310667E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-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= 57 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 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 -0.000289180 0.000005231 -0.000398174 2 6 -0.000289089 -0.000005035 -0.000398057 3 6 -0.000134200 0.000010362 -0.000144240 4 6 0.000064406 -0.000007872 0.000132701 5 6 0.000064373 0.000007858 0.000132714 6 6 -0.000134291 -0.000010289 -0.000144267 7 6 -0.000427655 -0.000013836 -0.000613067 8 6 -0.000427381 0.000014088 -0.000612746 9 1 -0.000012913 0.000001205 -0.000015696 10 1 0.000022081 0.000001670 0.000026523 11 1 0.000022080 -0.000001676 0.000026525 12 1 -0.000012922 -0.000001198 -0.000015697 13 1 -0.000042977 -0.000002707 -0.000060767 14 1 -0.000042948 0.000002732 -0.000060732 15 8 0.000090888 -0.000000760 0.000243525 16 8 0.000924961 -0.000001043 0.000769957 17 16 0.000698639 0.000001249 0.001245725 18 1 -0.000036950 -0.000001533 -0.000057132 19 1 -0.000036921 0.000001553 -0.000057097 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245725 RMS 0.000305000 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 = 0.004509460 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.57279 # 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 -0.798753 0.744395 -0.829775 2 6 0 -0.798648 -0.744062 -0.829993 3 6 0 -1.898179 -1.416576 -0.116801 4 6 0 -2.876129 -0.729298 0.503622 5 6 0 -2.876246 0.728949 0.503813 6 6 0 -1.898401 1.416546 -0.116421 7 6 0 0.152481 1.472248 -1.439613 8 6 0 0.152665 -1.471603 -1.440079 9 1 0 -1.882455 -2.506747 -0.120116 10 1 0 -3.690661 -1.229441 1.026049 11 1 0 -3.690864 1.228824 1.026361 12 1 0 -1.882853 2.506720 -0.119453 13 1 0 0.973458 1.049016 -2.001956 14 1 0 0.973561 -1.048094 -2.002332 15 8 0 3.151457 -0.000040 -0.133805 16 8 0 1.583116 -0.000546 1.990821 17 16 0 1.980117 0.000039 0.644046 18 1 0 0.162941 2.552707 -1.439707 19 1 0 0.163276 -2.552061 -1.440490 --------------------------------------------------------------------- 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 2.487633 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 3.962731 3.393918 2.184329 1.089282 12 H 2.187605 3.499707 3.923327 3.441894 2.129733 13 H 2.146517 2.780106 4.228387 4.925408 4.604513 14 H 2.780109 2.146519 3.455127 4.604514 4.925409 15 O 4.079549 4.079409 5.244587 6.104910 6.105013 16 O 3.766164 3.765980 4.308901 4.756858 4.757022 17 S 3.232388 3.232339 4.198436 4.912716 4.912763 18 H 2.137022 3.487849 4.664066 4.876888 4.042279 19 H 3.487850 2.137023 2.700199 4.042279 4.876888 6 7 8 9 10 6 C 0.000000 7 C 2.441323 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 2.134038 4.572919 5.305502 4.305722 2.458265 12 H 1.090289 2.637336 4.659875 5.013467 4.305722 13 H 3.455126 1.081369 2.709783 4.933661 6.009508 14 H 4.228389 2.709787 1.081369 3.718499 5.564076 15 O 5.244815 3.587008 3.586725 5.623525 7.047785 16 O 4.309243 3.997963 3.997658 4.769411 5.500335 17 S 4.198536 3.138357 3.138293 4.667696 5.815090 18 H 2.700199 1.080510 4.024323 5.614538 5.935895 19 H 4.664066 4.024323 1.080510 2.435253 4.762979 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 5.564076 3.718498 0.000000 14 H 6.009509 4.933663 2.097109 0.000000 15 O 7.047939 5.623907 3.055191 3.055002 0.000000 16 O 5.500581 4.769966 4.173192 4.173030 2.640782 17 S 5.815162 4.667860 3.019113 3.019114 1.406090 18 H 4.762980 2.435253 1.798374 3.733553 4.141633 19 H 5.935895 5.614539 3.733550 1.798373 4.141191 16 17 18 19 16 O 0.000000 17 S 1.404070 0.000000 18 H 4.506053 3.763013 0.000000 19 H 4.505559 3.762900 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): 1.6017205 0.6127108 0.6119776 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8554707160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.112296563063E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-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= 57 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 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 -0.000274625 0.000005261 -0.000375479 2 6 -0.000274541 -0.000005073 -0.000375377 3 6 -0.000127128 0.000009977 -0.000136125 4 6 0.000056907 -0.000007296 0.000117739 5 6 0.000056876 0.000007285 0.000117743 6 6 -0.000127214 -0.000009904 -0.000136160 7 6 -0.000408559 -0.000012349 -0.000578726 8 6 -0.000408279 0.000012587 -0.000578392 9 1 -0.000012068 0.000001134 -0.000014504 10 1 0.000020397 0.000001576 0.000023991 11 1 0.000020395 -0.000001582 0.000023993 12 1 -0.000012081 -0.000001128 -0.000014506 13 1 -0.000041580 -0.000002208 -0.000057952 14 1 -0.000041552 0.000002233 -0.000057917 15 8 0.000076508 -0.000000793 0.000221770 16 8 0.000893089 -0.000001082 0.000733430 17 16 0.000673925 0.000001343 0.001193509 18 1 -0.000035252 -0.000001313 -0.000053540 19 1 -0.000035217 0.000001332 -0.000053499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193509 RMS 0.000291106 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 = 0.004542370 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.81710 # 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 -0.804166 0.744392 -0.837206 2 6 0 -0.804060 -0.744055 -0.837421 3 6 0 -1.900562 -1.416577 -0.119565 4 6 0 -2.875228 -0.729304 0.506000 5 6 0 -2.875346 0.728954 0.506190 6 6 0 -1.900785 1.416548 -0.119186 7 6 0 0.144440 1.472108 -1.451189 8 6 0 0.144630 -1.471458 -1.451647 9 1 0 -1.885217 -2.506746 -0.123534 10 1 0 -3.687197 -1.229432 1.032404 11 1 0 -3.687401 1.228813 1.032717 12 1 0 -1.885617 2.506721 -0.122871 13 1 0 0.963975 1.048291 -2.015159 14 1 0 0.964085 -1.047363 -2.015525 15 8 0 3.152673 -0.000053 -0.130690 16 8 0 1.596394 -0.000563 2.002065 17 16 0 1.985150 0.000050 0.652856 18 1 0 0.154686 2.552526 -1.452290 19 1 0 0.155030 -2.551874 -1.453063 --------------------------------------------------------------------- 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 3.499700 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 2.184325 1.089277 12 H 2.187605 3.499699 3.923328 3.441898 2.129727 13 H 2.146218 2.779482 4.227815 4.924994 4.604298 14 H 2.779485 2.146220 3.455023 4.604299 4.924995 15 O 4.087780 4.087633 5.248033 6.105143 6.105250 16 O 3.791979 3.791786 4.328407 4.771234 4.771403 17 S 3.248787 3.248740 4.207401 4.916991 4.917035 18 H 2.137071 3.487793 4.664116 4.877057 4.042543 19 H 3.487794 2.137072 2.700477 4.042543 4.877057 6 7 8 9 10 6 C 0.000000 7 C 2.441365 0.000000 8 C 3.781501 2.943566 0.000000 9 H 3.923328 4.659770 2.637420 0.000000 10 H 3.393912 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 3.455022 1.081351 2.708876 4.932994 6.009082 14 H 4.227818 2.708880 1.081352 3.718595 5.563942 15 O 5.248269 3.600061 3.599762 5.627068 7.046133 16 O 4.328761 4.025157 4.024833 4.787561 5.510599 17 S 4.207495 3.159458 3.159396 4.676168 5.816460 18 H 2.700477 1.080467 4.023996 5.614538 5.936074 19 H 4.664116 4.023997 1.080467 2.435629 4.763308 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 5.563941 3.718595 0.000000 14 H 6.009083 4.932997 2.095654 0.000000 15 O 7.046293 5.627464 3.072564 3.072358 0.000000 16 O 5.510852 4.788134 4.199778 4.199600 2.640198 17 S 5.816528 4.676323 3.043010 3.043010 1.406077 18 H 4.763309 2.435630 1.798469 3.732500 4.153337 19 H 5.936074 5.614538 3.732497 1.798468 4.152870 16 17 18 19 16 O 0.000000 17 S 1.404100 0.000000 18 H 4.530932 3.781186 0.000000 19 H 4.530411 3.781078 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): 1.5916595 0.6112030 0.6089843 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5577862632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.113592541900E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-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= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 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 -0.000261728 0.000005281 -0.000355424 2 6 -0.000261649 -0.000005098 -0.000355316 3 6 -0.000121006 0.000009604 -0.000129137 4 6 0.000050344 -0.000006807 0.000104789 5 6 0.000050309 0.000006801 0.000104785 6 6 -0.000121094 -0.000009533 -0.000129171 7 6 -0.000391410 -0.000011184 -0.000548090 8 6 -0.000391114 0.000011407 -0.000547742 9 1 -0.000011341 0.000001070 -0.000013496 10 1 0.000018908 0.000001494 0.000021796 11 1 0.000018907 -0.000001500 0.000021799 12 1 -0.000011354 -0.000001064 -0.000013499 13 1 -0.000040304 -0.000001804 -0.000055335 14 1 -0.000040274 0.000001829 -0.000055300 15 8 0.000063978 -0.000000833 0.000203433 16 8 0.000864768 -0.000001126 0.000700363 17 16 0.000651450 0.000001447 0.001146220 18 1 -0.000033715 -0.000001136 -0.000050360 19 1 -0.000033677 0.000001153 -0.000050315 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146220 RMS 0.000278701 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 = 0.004590335 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.06142 # 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 -0.809577 0.744387 -0.844569 2 6 0 -0.809468 -0.744047 -0.844782 3 6 0 -1.902946 -1.416574 -0.122310 4 6 0 -2.874404 -0.729308 0.508224 5 6 0 -2.874523 0.728959 0.508414 6 6 0 -1.903172 1.416547 -0.121932 7 6 0 0.136382 1.471987 -1.462672 8 6 0 0.136578 -1.471332 -1.463123 9 1 0 -1.887946 -2.506743 -0.126866 10 1 0 -3.683856 -1.229423 1.038493 11 1 0 -3.684060 1.228803 1.038807 12 1 0 -1.888350 2.506720 -0.126204 13 1 0 0.954400 1.047640 -2.028413 14 1 0 0.954517 -1.046707 -2.028769 15 8 0 3.153774 -0.000066 -0.127715 16 8 0 1.609847 -0.000581 2.013330 17 16 0 1.990234 0.000062 0.661710 18 1 0 0.146425 2.552365 -1.464688 19 1 0 0.146778 -2.551708 -1.465449 --------------------------------------------------------------------- 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 4.218408 3.674618 8 C 2.487414 1.343983 2.441400 3.674618 4.218407 9 H 3.499690 2.187605 1.090281 2.129721 3.441901 10 H 3.962743 3.470507 2.134040 1.089271 2.184322 11 H 3.470507 3.962742 3.393903 2.184322 1.089271 12 H 2.187604 3.499689 3.923323 3.441900 2.129721 13 H 2.145941 2.778913 4.227294 4.924613 4.604096 14 H 2.778916 2.145943 3.454922 4.604097 4.924615 15 O 4.095881 4.095727 5.251376 6.105337 6.105448 16 O 3.817876 3.817674 4.348070 4.785906 4.786081 17 S 3.265247 3.265203 4.216444 4.921407 4.921448 18 H 2.137117 3.487742 4.664159 4.877209 4.042779 19 H 3.487743 2.137118 2.700726 4.042779 4.877209 6 7 8 9 10 6 C 0.000000 7 C 2.441400 0.000000 8 C 3.781430 2.943318 0.000000 9 H 3.923323 4.659675 2.637490 0.000000 10 H 3.393904 5.305437 4.572998 2.492970 0.000000 11 H 2.134040 4.572998 5.305436 4.305708 2.458226 12 H 1.090281 2.637491 4.659675 5.013463 4.305708 13 H 3.454921 1.081335 2.708063 4.932388 6.008689 14 H 4.227296 2.708067 1.081336 3.718674 5.563810 15 O 5.251622 3.612991 3.612673 5.630486 7.044469 16 O 4.348436 4.052425 4.052080 4.805813 5.521200 17 S 4.216531 3.180618 3.180559 4.684678 5.817980 18 H 2.700726 1.080427 4.023709 5.614535 5.936235 19 H 4.664159 4.023709 1.080427 2.435965 4.763603 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 5.563809 3.718674 0.000000 14 H 6.008691 4.932391 2.094347 0.000000 15 O 7.044635 5.630896 3.089917 3.089692 0.000000 16 O 5.521461 4.806407 4.226590 4.226394 2.639657 17 S 5.818043 4.684822 3.067105 3.067102 1.406065 18 H 4.763604 2.435966 1.798556 3.731557 4.164919 19 H 5.936235 5.614536 3.731554 1.798555 4.164425 16 17 18 19 16 O 0.000000 17 S 1.404127 0.000000 18 H 4.555847 3.799401 0.000000 19 H 4.555297 3.799298 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): 1.5817821 0.6096638 0.6059926 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2615990433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.114832049579E-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=6.37D-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= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 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 -0.000250298 0.000005277 -0.000337633 2 6 -0.000250217 -0.000005099 -0.000337521 3 6 -0.000115670 0.000009250 -0.000123129 4 6 0.000044640 -0.000006367 0.000093587 5 6 0.000044609 0.000006362 0.000093583 6 6 -0.000115761 -0.000009181 -0.000123170 7 6 -0.000375861 -0.000010263 -0.000520592 8 6 -0.000375550 0.000010475 -0.000520230 9 1 -0.000010717 0.000001016 -0.000012639 10 1 0.000017604 0.000001417 0.000019894 11 1 0.000017602 -0.000001423 0.000019895 12 1 -0.000010730 -0.000001011 -0.000012644 13 1 -0.000039125 -0.000001476 -0.000052891 14 1 -0.000039094 0.000001498 -0.000052855 15 8 0.000053018 -0.000000875 0.000187974 16 8 0.000839406 -0.000001176 0.000670230 17 16 0.000630750 0.000001558 0.001103162 18 1 -0.000032322 -0.000000992 -0.000047533 19 1 -0.000032283 0.000001008 -0.000047489 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103162 RMS 0.000267551 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 = 0.004653874 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.30573 # 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 -0.814986 0.744382 -0.851869 2 6 0 -0.814876 -0.744038 -0.852080 3 6 0 -1.905335 -1.416570 -0.125042 4 6 0 -2.873652 -0.729313 0.510306 5 6 0 -2.873771 0.728963 0.510496 6 6 0 -1.905562 1.416545 -0.124665 7 6 0 0.128311 1.471881 -1.474063 8 6 0 0.128514 -1.471221 -1.474505 9 1 0 -1.890650 -2.506737 -0.130128 10 1 0 -3.680626 -1.229415 1.044338 11 1 0 -3.680832 1.228793 1.044653 12 1 0 -1.891058 2.506715 -0.129467 13 1 0 0.944745 1.047054 -2.041699 14 1 0 0.944870 -1.046115 -2.042045 15 8 0 3.154767 -0.000081 -0.124865 16 8 0 1.623470 -0.000601 2.024610 17 16 0 1.995363 0.000075 0.670601 18 1 0 0.138162 2.552221 -1.476909 19 1 0 0.138524 -2.551560 -1.477658 --------------------------------------------------------------------- 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 2.468779 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 3.674630 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 3.962748 3.470522 2.134042 1.089266 2.184318 11 H 3.470522 3.962747 3.393895 2.184318 1.089266 12 H 2.187604 3.499677 3.923314 3.441901 2.129715 13 H 2.145684 2.778393 4.226816 4.924263 4.603906 14 H 2.778397 2.145686 3.454824 4.603908 4.924265 15 O 4.103865 4.103703 5.254624 6.105494 6.105609 16 O 3.843853 3.843641 4.367887 4.800859 4.801040 17 S 3.281764 3.281723 4.225563 4.925953 4.925991 18 H 2.137159 3.487695 4.664197 4.877347 4.042993 19 H 3.487696 2.137160 2.700950 4.042993 4.877346 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 5.305408 4.573028 2.492977 0.000000 11 H 2.134042 4.573029 5.305407 4.305699 2.458208 12 H 1.090278 2.637550 4.659589 5.013453 4.305699 13 H 3.454822 1.081320 2.707333 4.931836 6.008327 14 H 4.226819 2.707337 1.081321 3.718739 5.563683 15 O 5.254880 3.625802 3.625464 5.633790 7.042790 16 O 4.368267 4.079757 4.079391 4.824174 5.532120 17 S 4.225643 3.201824 3.201768 4.693227 5.819638 18 H 2.700951 1.080389 4.023454 5.614531 5.936380 19 H 4.664197 4.023455 1.080390 2.436267 4.763868 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 H 5.563682 3.718739 0.000000 14 H 6.008329 4.931839 2.093168 0.000000 15 O 7.042962 5.634217 3.107240 3.106994 0.000000 16 O 5.532390 4.824790 4.253601 4.253385 2.639150 17 S 5.819695 4.693359 3.091364 3.091359 1.406052 18 H 4.763869 2.436268 1.798637 3.730707 4.176383 19 H 5.936379 5.614532 3.730704 1.798636 4.175861 16 17 18 19 16 O 0.000000 17 S 1.404154 0.000000 18 H 4.580795 3.817649 0.000000 19 H 4.580212 3.817553 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): 1.5720902 0.6080938 0.6030034 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9670104709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.116020785148E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-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= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.88D-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 -0.000240066 0.000005264 -0.000321757 2 6 -0.000239983 -0.000005097 -0.000321634 3 6 -0.000111005 0.000008924 -0.000117910 4 6 0.000039721 -0.000006005 0.000083858 5 6 0.000039690 0.000006005 0.000083854 6 6 -0.000111100 -0.000008858 -0.000117958 7 6 -0.000361654 -0.000009532 -0.000495727 8 6 -0.000361331 0.000009735 -0.000495354 9 1 -0.000010180 0.000000969 -0.000011915 10 1 0.000016462 0.000001354 0.000018237 11 1 0.000016461 -0.000001359 0.000018238 12 1 -0.000010193 -0.000000962 -0.000011920 13 1 -0.000038020 -0.000001213 -0.000050603 14 1 -0.000037988 0.000001233 -0.000050564 15 8 0.000043340 -0.000000922 0.000174889 16 8 0.000816448 -0.000001232 0.000642537 17 16 0.000611445 0.000001679 0.001063691 18 1 -0.000031043 -0.000000877 -0.000045004 19 1 -0.000031003 0.000000894 -0.000044959 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063691 RMS 0.000257442 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 = 0.004738692 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 8.55005 # 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 -0.820397 0.744376 -0.859113 2 6 0 -0.820284 -0.744029 -0.859322 3 6 0 -1.907730 -1.416564 -0.127766 4 6 0 -2.872965 -0.729316 0.512257 5 6 0 -2.873086 0.728966 0.512447 6 6 0 -1.907960 1.416541 -0.127390 7 6 0 0.120231 1.471788 -1.485363 8 6 0 0.120441 -1.471123 -1.485796 9 1 0 -1.893336 -2.506730 -0.133334 10 1 0 -3.677497 -1.229408 1.049962 11 1 0 -3.677704 1.228784 1.050277 12 1 0 -1.893747 2.506710 -0.132675 13 1 0 0.935022 1.046522 -2.055000 14 1 0 0.935155 -1.045577 -2.055335 15 8 0 3.155657 -0.000097 -0.122123 16 8 0 1.637260 -0.000623 2.035899 17 16 0 2.000532 0.000091 0.679523 18 1 0 0.129902 2.552092 -1.488963 19 1 0 0.130275 -2.551425 -1.489699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488404 0.000000 3 C 2.527217 1.473098 0.000000 4 C 2.874971 2.468794 1.346707 0.000000 5 C 2.468794 2.874971 2.438254 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 4.218360 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 2.184313 1.089261 12 H 2.187604 3.499663 3.923302 3.441899 2.129709 13 H 2.145445 2.777916 4.226377 4.923939 4.603728 14 H 2.777920 2.145448 3.454729 4.603730 4.923942 15 O 4.111740 4.111569 5.257785 6.105611 6.105731 16 O 3.869909 3.869687 4.387857 4.816079 4.816267 17 S 3.298333 3.298296 4.234754 4.930617 4.930651 18 H 2.137198 3.487651 4.664229 4.877472 4.043187 19 H 3.487652 2.137199 2.701154 4.043187 4.877472 6 7 8 9 10 6 C 0.000000 7 C 2.441455 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 4.573055 5.305380 4.305690 2.458192 12 H 1.090274 2.637601 4.659510 5.013440 4.305690 13 H 3.454727 1.081306 2.706671 4.931330 6.007993 14 H 4.226381 2.706676 1.081306 3.718793 5.563562 15 O 5.258052 3.638500 3.638139 5.636991 7.041092 16 O 4.388252 4.107146 4.106755 4.842649 5.543341 17 S 4.234825 3.223065 3.223013 4.701818 5.821417 18 H 2.701155 1.080354 4.023227 5.614526 5.936511 19 H 4.664230 4.023228 1.080355 2.436540 4.764109 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 H 5.563561 3.718793 0.000000 14 H 6.007995 4.931333 2.092099 0.000000 15 O 7.041270 5.637435 3.124524 3.124255 0.000000 16 O 5.543621 4.843288 4.280783 4.280546 2.638671 17 S 5.821469 4.701937 3.115758 3.115750 1.406041 18 H 4.764110 2.436541 1.798711 3.729937 4.187735 19 H 5.936511 5.614526 3.729934 1.798709 4.187180 16 17 18 19 16 O 0.000000 17 S 1.404180 0.000000 18 H 4.605772 3.835922 0.000000 19 H 4.605153 3.835833 5.103517 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625845 0.6064940 0.6000182 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6741189149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.117163424949E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-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= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.21D-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 -0.000230836 0.000005233 -0.000307446 2 6 -0.000230748 -0.000005068 -0.000307318 3 6 -0.000106868 0.000008629 -0.000113351 4 6 0.000035478 -0.000005679 0.000075375 5 6 0.000035448 0.000005680 0.000075367 6 6 -0.000106963 -0.000008566 -0.000113404 7 6 -0.000348517 -0.000008952 -0.000473045 8 6 -0.000348182 0.000009145 -0.000472660 9 1 -0.000009712 0.000000927 -0.000011297 10 1 0.000015464 0.000001295 0.000016782 11 1 0.000015462 -0.000001298 0.000016783 12 1 -0.000009725 -0.000000922 -0.000011303 13 1 -0.000036972 -0.000000998 -0.000048450 14 1 -0.000036937 0.000001017 -0.000048411 15 8 0.000034697 -0.000000974 0.000163728 16 8 0.000795393 -0.000001293 0.000616847 17 16 0.000593194 0.000001810 0.001027187 18 1 -0.000029858 -0.000000784 -0.000042717 19 1 -0.000029817 0.000000799 -0.000042669 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027187 RMS 0.000248178 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 = 0.004843459 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 8.79436 # 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 -0.825810 0.744369 -0.866305 2 6 0 -0.825694 -0.744018 -0.866511 3 6 0 -1.910134 -1.416557 -0.130488 4 6 0 -2.872338 -0.729319 0.514088 5 6 0 -2.872459 0.728969 0.514278 6 6 0 -1.910366 1.416535 -0.130113 7 6 0 0.112146 1.471704 -1.496571 8 6 0 0.112363 -1.471034 -1.496994 9 1 0 -1.896010 -2.506721 -0.136496 10 1 0 -3.674459 -1.229400 1.055382 11 1 0 -3.674666 1.228775 1.055698 12 1 0 -1.896424 2.506702 -0.135839 13 1 0 0.925242 1.046036 -2.068301 14 1 0 0.925384 -1.045086 -2.068624 15 8 0 3.156448 -0.000115 -0.119475 16 8 0 1.651213 -0.000647 2.047190 17 16 0 2.005733 0.000108 0.688472 18 1 0 0.121647 2.551975 -1.500858 19 1 0 0.122032 -2.551303 -1.501580 --------------------------------------------------------------------- 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 2.833093 2.438253 1.346704 7 C 1.343880 2.487156 3.781250 4.218341 3.674648 8 C 2.487156 1.343880 2.441475 3.674648 4.218340 9 H 3.499647 2.187605 1.090272 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 2.145223 2.777476 4.225973 4.923641 4.603562 14 H 2.777481 2.145226 3.454638 4.603564 4.923644 15 O 4.119514 4.119334 5.260863 6.105686 6.105811 16 O 3.896042 3.895808 4.407978 4.831550 4.831746 17 S 3.314950 3.314917 4.244013 4.935388 4.935417 18 H 2.137235 3.487610 4.664257 4.877586 4.043365 19 H 3.487611 2.137235 2.701340 4.043364 4.877586 6 7 8 9 10 6 C 0.000000 7 C 2.441476 0.000000 8 C 3.781250 2.942738 0.000000 9 H 3.923287 4.659437 2.637643 0.000000 10 H 3.393877 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 2.706069 4.930863 6.007683 14 H 4.225977 2.706073 1.081293 3.718838 5.563446 15 O 5.261142 3.651085 3.650701 5.640097 7.039369 16 O 4.408390 4.134584 4.134167 4.861242 5.554844 17 S 4.244076 3.244330 3.244282 4.710452 5.823306 18 H 2.701341 1.080321 4.023021 5.614519 5.936630 19 H 4.664258 4.023022 1.080322 2.436787 4.764328 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 5.563445 3.718838 0.000000 14 H 6.007686 4.930868 2.091122 0.000000 15 O 7.039554 5.640560 3.141757 3.141464 0.000000 16 O 5.555135 4.861908 4.308114 4.307854 2.638213 17 S 5.823351 4.710556 3.140259 3.140249 1.406031 18 H 4.764329 2.436788 1.798779 3.729235 4.198976 19 H 5.936630 5.614519 3.729232 1.798778 4.198387 16 17 18 19 16 O 0.000000 17 S 1.404208 0.000000 18 H 4.630776 3.854214 0.000000 19 H 4.630119 3.854134 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): 1.5532653 0.6048654 0.5970380 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3830153692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.118263741240E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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= 57 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.46D-08 Max=3.12D-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 -0.000222362 0.000005205 -0.000294390 2 6 -0.000222276 -0.000005044 -0.000294262 3 6 -0.000103167 0.000008359 -0.000109298 4 6 0.000031834 -0.000005419 0.000067902 5 6 0.000031808 0.000005421 0.000067898 6 6 -0.000103268 -0.000008297 -0.000109363 7 6 -0.000336245 -0.000008491 -0.000452142 8 6 -0.000335892 0.000008672 -0.000451739 9 1 -0.000009307 0.000000892 -0.000010766 10 1 0.000014585 0.000001245 0.000015493 11 1 0.000014583 -0.000001248 0.000015493 12 1 -0.000009320 -0.000000887 -0.000010772 13 1 -0.000035956 -0.000000822 -0.000046403 14 1 -0.000035920 0.000000841 -0.000046362 15 8 0.000026851 -0.000001029 0.000154096 16 8 0.000775799 -0.000001361 0.000592741 17 16 0.000575715 0.000001950 0.000993102 18 1 -0.000028753 -0.000000712 -0.000040637 19 1 -0.000028710 0.000000725 -0.000040588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993102 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 = 0.004972259 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 9.03868 # 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 -0.831227 0.744361 -0.873450 2 6 0 -0.831108 -0.744007 -0.873652 3 6 0 -1.912548 -1.416549 -0.133211 4 6 0 -2.871765 -0.729322 0.515809 5 6 0 -2.871886 0.728971 0.515999 6 6 0 -1.912782 1.416529 -0.132838 7 6 0 0.104058 1.471628 -1.507690 8 6 0 0.104283 -1.470953 -1.508103 9 1 0 -1.898676 -2.506711 -0.139627 10 1 0 -3.671501 -1.229394 1.060617 11 1 0 -3.671709 1.228767 1.060933 12 1 0 -1.899094 2.506694 -0.138972 13 1 0 0.915415 1.045591 -2.081587 14 1 0 0.915566 -1.044635 -2.081897 15 8 0 3.157142 -0.000135 -0.116911 16 8 0 1.665326 -0.000674 2.058479 17 16 0 2.010962 0.000127 0.697444 18 1 0 0.113402 2.551866 -1.512603 19 1 0 0.113799 -2.551190 -1.513310 --------------------------------------------------------------------- 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 2.468824 2.874990 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 4.218323 3.674656 8 C 2.487083 1.343851 2.441494 3.674656 4.218322 9 H 3.499630 2.187605 1.090269 2.129697 3.441892 10 H 3.962761 3.470566 2.134050 1.089250 2.184304 11 H 3.470566 3.962761 3.393866 2.184304 1.089250 12 H 2.187605 3.499629 3.923270 3.441892 2.129697 13 H 2.145016 2.777069 4.225598 4.923363 4.603407 14 H 2.777073 2.145019 3.454552 4.603409 4.923367 15 O 4.127192 4.127002 5.263862 6.105715 6.105846 16 O 3.922252 3.922005 4.428249 4.847262 4.847466 17 S 3.331610 3.331582 4.253338 4.940253 4.940278 18 H 2.137269 3.487569 4.664281 4.877691 4.043528 19 H 3.487570 2.137269 2.701511 4.043527 4.877691 6 7 8 9 10 6 C 0.000000 7 C 2.441494 0.000000 8 C 3.781198 2.942582 0.000000 9 H 3.923270 4.659369 2.637681 0.000000 10 H 3.393867 5.305333 4.573097 2.492997 0.000000 11 H 2.134050 4.573098 5.305333 4.305669 2.458161 12 H 1.090268 2.637682 4.659369 5.013404 4.305669 13 H 3.454550 1.081280 2.705515 4.930432 6.007395 14 H 4.225602 2.705520 1.081281 3.718876 5.563337 15 O 5.264154 3.663561 3.663150 5.643113 7.037614 16 O 4.428678 4.162066 4.161620 4.879959 5.566615 17 S 4.253390 3.265611 3.265568 4.719130 5.825289 18 H 2.701512 1.080290 4.022833 5.614510 5.936740 19 H 4.664281 4.022834 1.080291 2.437014 4.764529 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 5.563335 3.718876 0.000000 14 H 6.007398 4.930437 2.090225 0.000000 15 O 7.037807 5.643598 3.158930 3.158609 0.000000 16 O 5.566917 4.880653 4.335572 4.335286 2.637770 17 S 5.825327 4.719217 3.164843 3.164831 1.406024 18 H 4.764530 2.437015 1.798843 3.728590 4.210109 19 H 5.936739 5.614510 3.728586 1.798841 4.209483 16 17 18 19 16 O 0.000000 17 S 1.404237 0.000000 18 H 4.655808 3.872520 0.000000 19 H 4.655109 3.872450 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): 1.5441321 0.6032091 0.5940640 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0937865241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.119324703297E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-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= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.07D-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 -0.000214506 0.000005150 -0.000282346 2 6 -0.000214413 -0.000004992 -0.000282204 3 6 -0.000099789 0.000008112 -0.000105659 4 6 0.000028675 -0.000005178 0.000061274 5 6 0.000028645 0.000005182 0.000061261 6 6 -0.000099890 -0.000008053 -0.000105726 7 6 -0.000324596 -0.000008110 -0.000432640 8 6 -0.000324229 0.000008280 -0.000432223 9 1 -0.000008941 0.000000862 -0.000010300 10 1 0.000013806 0.000001201 0.000014340 11 1 0.000013805 -0.000001204 0.000014340 12 1 -0.000008955 -0.000000857 -0.000010308 13 1 -0.000034963 -0.000000681 -0.000044451 14 1 -0.000034926 0.000000699 -0.000044411 15 8 0.000019603 -0.000001086 0.000145645 16 8 0.000757276 -0.000001432 0.000569871 17 16 0.000558769 0.000002094 0.000960928 18 1 -0.000027709 -0.000000652 -0.000038721 19 1 -0.000027663 0.000000665 -0.000038669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960928 RMS 0.000231515 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 = 0.005121058 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 9.28300 # 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 -0.836648 0.744352 -0.880551 2 6 0 -0.836526 -0.743995 -0.880750 3 6 0 -1.914973 -1.416540 -0.135941 4 6 0 -2.871239 -0.729324 0.517426 5 6 0 -2.871362 0.728973 0.517616 6 6 0 -1.915210 1.416521 -0.135569 7 6 0 0.095970 1.471558 -1.518720 8 6 0 0.096205 -1.470879 -1.519121 9 1 0 -1.901339 -2.506699 -0.142736 10 1 0 -3.668615 -1.229387 1.065681 11 1 0 -3.668825 1.228759 1.065998 12 1 0 -1.901762 2.506684 -0.142083 13 1 0 0.905551 1.045178 -2.094845 14 1 0 0.905713 -1.044217 -2.095141 15 8 0 3.157738 -0.000157 -0.114422 16 8 0 1.679598 -0.000702 2.069762 17 16 0 2.016213 0.000148 0.706436 18 1 0 0.105169 2.551766 -1.524205 19 1 0 0.105580 -2.551084 -1.524895 --------------------------------------------------------------------- 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 2.874999 2.438246 1.458297 0.000000 6 C 1.473127 2.527189 2.833062 2.438247 1.346700 7 C 1.343824 2.487012 3.781148 4.218306 3.674664 8 C 2.487013 1.343824 2.441511 3.674663 4.218305 9 H 3.499611 2.187606 1.090266 2.129691 3.441887 10 H 3.962765 3.470580 2.134053 1.089245 2.184299 11 H 3.470580 3.962764 3.393856 2.184299 1.089245 12 H 2.187605 3.499610 3.923251 3.441887 2.129691 13 H 2.144823 2.776689 4.225248 4.923105 4.603261 14 H 2.776694 2.144825 3.454470 4.603264 4.923109 15 O 4.134776 4.134575 5.266783 6.105693 6.105830 16 O 3.948537 3.948277 4.448669 4.863204 4.863417 17 S 3.348311 3.348288 4.262725 4.945204 4.945223 18 H 2.137301 3.487530 4.664301 4.877788 4.043680 19 H 3.487531 2.137301 2.701669 4.043679 4.877788 6 7 8 9 10 6 C 0.000000 7 C 2.441511 0.000000 8 C 3.781148 2.942437 0.000000 9 H 3.923252 4.659304 2.637715 0.000000 10 H 3.393857 5.305312 4.573116 2.493003 0.000000 11 H 2.134053 4.573116 5.305311 4.305658 2.458146 12 H 1.090265 2.637716 4.659303 5.013384 4.305658 13 H 3.454468 1.081269 2.705003 4.930030 6.007127 14 H 4.225252 2.705008 1.081269 3.718909 5.563233 15 O 5.267089 3.675925 3.675485 5.646045 7.035819 16 O 4.449118 4.189586 4.189109 4.898804 5.578641 17 S 4.262766 3.286898 3.286861 4.727853 5.827357 18 H 2.701670 1.080261 4.022658 5.614499 5.936841 19 H 4.664302 4.022659 1.080262 2.437223 4.764716 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 5.563231 3.718909 0.000000 14 H 6.007130 4.930035 2.089395 0.000000 15 O 7.036021 5.646553 3.176027 3.175678 0.000000 16 O 5.578955 4.899529 4.363137 4.362825 2.637339 17 S 5.827386 4.727921 3.189488 3.189474 1.406019 18 H 4.764717 2.437225 1.798902 3.727993 4.221134 19 H 5.936840 5.614500 3.727989 1.798900 4.220466 16 17 18 19 16 O 0.000000 17 S 1.404267 0.000000 18 H 4.680867 3.890836 0.000000 19 H 4.680122 3.890776 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): 1.5351839 0.6015262 0.5910975 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8065138129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.chk" B after Tr= -0.000370 0.000000 -0.000498 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) = -0.120348584669E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 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 -0.000207082 0.000005096 -0.000271057 2 6 -0.000206988 -0.000004942 -0.000270909 3 6 -0.000096660 0.000007888 -0.000102321 4 6 0.000025925 -0.000004987 0.000055318 5 6 0.000025891 0.000004994 0.000055300 6 6 -0.000096764 -0.000007832 -0.000102396 7 6 -0.000313416 -0.000007800 -0.000414241 8 6 -0.000313031 0.000007959 -0.000413806 9 1 -0.000008612 0.000000835 -0.000009890 10 1 0.000013108 0.000001161 0.000013292 11 1 0.000013106 -0.000001164 0.000013292 12 1 -0.000008627 -0.000000830 -0.000009898 13 1 -0.000033976 -0.000000563 -0.000042572 14 1 -0.000033936 0.000000580 -0.000042529 15 8 0.000012787 -0.000001150 0.000138086 16 8 0.000739492 -0.000001510 0.000547930 17 16 0.000542148 0.000002252 0.000930217 18 1 -0.000026706 -0.000000605 -0.000036935 19 1 -0.000026660 0.000000617 -0.000036882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930217 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 = 0.005293074 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 9.52731 # 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 -0.842074 0.744343 -0.887612 2 6 0 -0.841949 -0.743983 -0.887807 3 6 0 -1.917410 -1.416531 -0.138679 4 6 0 -2.870758 -0.729326 0.518948 5 6 0 -2.870882 0.728975 0.519137 6 6 0 -1.917650 1.416513 -0.138310 7 6 0 0.087886 1.471493 -1.529660 8 6 0 0.088130 -1.470808 -1.530050 9 1 0 -1.904004 -2.506688 -0.145831 10 1 0 -3.665795 -1.229381 1.070586 11 1 0 -3.666005 1.228752 1.070903 12 1 0 -1.904431 2.506674 -0.145181 13 1 0 0.895660 1.044794 -2.108062 14 1 0 0.895834 -1.043827 -2.108343 15 8 0 3.158236 -0.000181 -0.112002 16 8 0 1.694028 -0.000733 2.081037 17 16 0 2.021482 0.000171 0.715448 18 1 0 0.096951 2.551671 -1.535670 19 1 0 0.097377 -2.550985 -1.536343 --------------------------------------------------------------------- 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 2.438242 1.458301 0.000000 6 C 1.473137 2.527177 2.833044 2.438243 1.346699 7 C 1.343800 2.486946 3.781101 4.218290 3.674672 8 C 2.486946 1.343800 2.441526 3.674671 4.218290 9 H 3.499591 2.187606 1.090263 2.129686 3.441882 10 H 3.962768 3.470594 2.134056 1.089240 2.184294 11 H 3.470594 3.962767 3.393846 2.184294 1.089240 12 H 2.187605 3.499590 3.923232 3.441882 2.129685 13 H 2.144642 2.776333 4.224920 4.922864 4.603125 14 H 2.776339 2.144645 3.454392 4.603127 4.922868 15 O 4.142265 4.142052 5.269624 6.105614 6.105757 16 O 3.974899 3.974623 4.469240 4.879369 4.879591 17 S 3.365047 3.365030 4.272171 4.950232 4.950244 18 H 2.137331 3.487491 4.664318 4.877878 4.043821 19 H 3.487492 2.137331 2.701817 4.043820 4.877878 6 7 8 9 10 6 C 0.000000 7 C 2.441527 0.000000 8 C 3.781100 2.942301 0.000000 9 H 3.923232 4.659241 2.637746 0.000000 10 H 3.393847 5.305292 4.573133 2.493009 0.000000 11 H 2.134057 4.573134 5.305291 4.305647 2.458133 12 H 1.090262 2.637747 4.659241 5.013362 4.305648 13 H 3.454390 1.081258 2.704525 4.929654 6.006875 14 H 4.224925 2.704531 1.081259 3.718938 5.563135 15 O 5.269946 3.688174 3.687703 5.648893 7.033978 16 O 4.469710 4.217141 4.216630 4.917782 5.590911 17 S 4.272199 3.308186 3.308155 4.736621 5.829498 18 H 2.701817 1.080233 4.022493 5.614487 5.936934 19 H 4.664319 4.022494 1.080234 2.437418 4.764890 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 H 5.563133 3.718939 0.000000 14 H 6.006879 4.929659 2.088621 0.000000 15 O 7.034189 5.649426 3.193035 3.192654 0.000000 16 O 5.591240 4.918541 4.390793 4.390451 2.636915 17 S 5.829517 4.736669 3.214174 3.214158 1.406016 18 H 4.764891 2.437420 1.798957 3.727435 4.232049 19 H 5.936934 5.614488 3.727431 1.798956 4.231336 16 17 18 19 16 O 0.000000 17 S 1.404301 0.000000 18 H 4.705953 3.909156 0.000000 19 H 4.705158 3.909109 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): 1.5264202 0.5998178 0.5881395 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5212745539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.121337067275E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 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 -0.000199973 0.000005036 -0.000260353 2 6 -0.000199878 -0.000004884 -0.000260205 3 6 -0.000093691 0.000007682 -0.000099179 4 6 0.000023489 -0.000004827 0.000049895 5 6 0.000023461 0.000004835 0.000049877 6 6 -0.000093799 -0.000007627 -0.000099266 7 6 -0.000302541 -0.000007529 -0.000396666 8 6 -0.000302130 0.000007680 -0.000396199 9 1 -0.000008313 0.000000811 -0.000009525 10 1 0.000012470 0.000001124 0.000012324 11 1 0.000012468 -0.000001129 0.000012325 12 1 -0.000008331 -0.000000807 -0.000009536 13 1 -0.000032988 -0.000000465 -0.000040756 14 1 -0.000032946 0.000000484 -0.000040713 15 8 0.000006252 -0.000001215 0.000131183 16 8 0.000722173 -0.000001590 0.000526651 17 16 0.000525694 0.000002411 0.000900583 18 1 -0.000025737 -0.000000568 -0.000035250 19 1 -0.000025682 0.000000579 -0.000035190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900583 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 = 0.005492843 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 9.77163 # 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 -0.847503 0.744333 -0.894635 2 6 0 -0.847375 -0.743970 -0.894826 3 6 0 -1.919860 -1.416521 -0.141429 4 6 0 -2.870318 -0.729327 0.520378 5 6 0 -2.870443 0.728977 0.520567 6 6 0 -1.920103 1.416505 -0.141063 7 6 0 0.079809 1.471431 -1.540513 8 6 0 0.080065 -1.470741 -1.540888 9 1 0 -1.906672 -2.506676 -0.148920 10 1 0 -3.663034 -1.229375 1.075342 11 1 0 -3.663246 1.228744 1.075659 12 1 0 -1.907105 2.506663 -0.148274 13 1 0 0.885751 1.044433 -2.121227 14 1 0 0.885937 -1.043461 -2.121491 15 8 0 3.158631 -0.000206 -0.109648 16 8 0 1.708617 -0.000768 2.092301 17 16 0 2.026765 0.000197 0.724477 18 1 0 0.088751 2.551581 -1.547005 19 1 0 0.089193 -2.550890 -1.547657 --------------------------------------------------------------------- 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 2.875016 2.468870 1.346697 0.000000 5 C 2.468869 2.875015 2.438238 1.458304 0.000000 6 C 1.473145 2.527164 2.833026 2.438239 1.346698 7 C 1.343777 2.486881 3.781055 4.218276 3.674680 8 C 2.486882 1.343777 2.441541 3.674679 4.218275 9 H 3.499570 2.187606 1.090260 2.129681 3.441876 10 H 3.962770 3.470608 2.134060 1.089235 2.184289 11 H 3.470608 3.962770 3.393836 2.184288 1.089235 12 H 2.187606 3.499569 3.923211 3.441876 2.129680 13 H 2.144472 2.775999 4.224612 4.922637 4.602997 14 H 2.776004 2.144475 3.454319 4.603000 4.922641 15 O 4.149657 4.149430 5.272384 6.105471 6.105621 16 O 4.001338 4.001046 4.489961 4.895751 4.895984 17 S 3.381816 3.381805 4.281674 4.955329 4.955335 18 H 2.137359 3.487452 4.664332 4.877963 4.043954 19 H 3.487454 2.137360 2.701955 4.043954 4.877962 6 7 8 9 10 6 C 0.000000 7 C 2.441542 0.000000 8 C 3.781054 2.942172 0.000000 9 H 3.923212 4.659181 2.637775 0.000000 10 H 3.393837 5.305273 4.573151 2.493014 0.000000 11 H 2.134060 4.573151 5.305272 4.305637 2.458119 12 H 1.090260 2.637776 4.659181 5.013339 4.305637 13 H 3.454317 1.081248 2.704076 4.929300 6.006639 14 H 4.224617 2.704081 1.081249 3.718965 5.563043 15 O 5.272722 3.700302 3.699796 5.651657 7.032082 16 O 4.490455 4.244728 4.244180 4.936897 5.603420 17 S 4.281688 3.329466 3.329441 4.745436 5.831704 18 H 2.701956 1.080207 4.022336 5.614474 5.937022 19 H 4.664333 4.022338 1.080208 2.437601 4.765053 11 12 13 14 15 11 H 0.000000 12 H 2.493014 0.000000 13 H 5.563041 3.718966 0.000000 14 H 6.006643 4.929306 2.087894 0.000000 15 O 7.032302 5.652218 3.209938 3.209522 0.000000 16 O 5.603764 4.937694 4.418525 4.418150 2.636497 17 S 5.831713 4.745461 3.238884 3.238865 1.406017 18 H 4.765055 2.437603 1.799010 3.726911 4.242850 19 H 5.937021 5.614474 3.726907 1.799008 4.242087 16 17 18 19 16 O 0.000000 17 S 1.404336 0.000000 18 H 4.731067 3.927478 0.000000 19 H 4.730216 3.927445 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): 1.5178399 0.5980847 0.5851911 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2381419242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.chk" B after Tr= -0.000374 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) = -0.122291340991E-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=6.44D-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= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.83D-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 -0.000193043 0.000004975 -0.000250033 2 6 -0.000192936 -0.000004824 -0.000249858 3 6 -0.000090871 0.000007489 -0.000096246 4 6 0.000021319 -0.000004683 0.000044914 5 6 0.000021286 0.000004690 0.000044891 6 6 -0.000090989 -0.000007436 -0.000096337 7 6 -0.000291851 -0.000007299 -0.000379712 8 6 -0.000291424 0.000007438 -0.000379238 9 1 -0.000008030 0.000000790 -0.000009180 10 1 0.000011880 0.000001094 0.000011428 11 1 0.000011878 -0.000001094 0.000011425 12 1 -0.000008043 -0.000000785 -0.000009189 13 1 -0.000031985 -0.000000385 -0.000038977 14 1 -0.000031938 0.000000399 -0.000038930 15 8 -0.000000130 -0.000001288 0.000124771 16 8 0.000705113 -0.000001675 0.000505774 17 16 0.000509274 0.000002585 0.000871712 18 1 -0.000024780 -0.000000537 -0.000033636 19 1 -0.000024732 0.000000547 -0.000033579 ------------------------------------------------------------------- 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 = 0.005718879 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 10.01595 # 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 -0.852936 0.744323 -0.901621 2 6 0 -0.852804 -0.743956 -0.901808 3 6 0 -1.922324 -1.416510 -0.144195 4 6 0 -2.869916 -0.729328 0.521720 5 6 0 -2.870042 0.728978 0.521908 6 6 0 -1.922571 1.416497 -0.143831 7 6 0 0.071743 1.471370 -1.551275 8 6 0 0.072010 -1.470676 -1.551636 9 1 0 -1.909348 -2.506663 -0.152008 10 1 0 -3.660330 -1.229369 1.079955 11 1 0 -3.660543 1.228737 1.080272 12 1 0 -1.909786 2.506653 -0.151366 13 1 0 0.875834 1.044092 -2.134327 14 1 0 0.876033 -1.043115 -2.134575 15 8 0 3.158918 -0.000235 -0.107358 16 8 0 1.723367 -0.000805 2.103552 17 16 0 2.032058 0.000226 0.733523 18 1 0 0.080572 2.551495 -1.558212 19 1 0 0.081031 -2.550799 -1.558843 --------------------------------------------------------------------- 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 2.875023 2.468884 1.346697 0.000000 5 C 2.468884 2.875022 2.438233 1.458306 0.000000 6 C 1.473153 2.527150 2.833007 2.438234 1.346697 7 C 1.343756 2.486819 3.781010 4.218263 3.674688 8 C 2.486819 1.343756 2.441556 3.674688 4.218262 9 H 3.499548 2.187606 1.090258 2.129676 3.441870 10 H 3.962772 3.470621 2.134064 1.089230 2.184283 11 H 3.470621 3.962772 3.393826 2.184283 1.089230 12 H 2.187606 3.499547 3.923190 3.441870 2.129675 13 H 2.144312 2.775682 4.224321 4.922423 4.602876 14 H 2.775688 2.144315 3.454250 4.602880 4.922428 15 O 4.156945 4.156703 5.275056 6.105256 6.105414 16 O 4.027855 4.027544 4.510837 4.912351 4.912595 17 S 3.398612 3.398608 4.291232 4.960490 4.960488 18 H 2.137386 3.487414 4.664344 4.878042 4.044081 19 H 3.487415 2.137387 2.702086 4.044080 4.878042 6 7 8 9 10 6 C 0.000000 7 C 2.441556 0.000000 8 C 3.781010 2.942047 0.000000 9 H 3.923190 4.659122 2.637803 0.000000 10 H 3.393827 5.305255 4.573168 2.493020 0.000000 11 H 2.134064 4.573168 5.305254 4.305626 2.458106 12 H 1.090257 2.637804 4.659122 5.013316 4.305626 13 H 3.454248 1.081239 2.703650 4.928965 6.006415 14 H 4.224326 2.703656 1.081240 3.718991 5.562956 15 O 5.275413 3.712300 3.711757 5.654334 7.030123 16 O 4.511356 4.272344 4.271756 4.956157 5.616166 17 S 4.291230 3.350732 3.350716 4.754297 5.833969 18 H 2.702087 1.080183 4.022186 5.614459 5.937104 19 H 4.664344 4.022187 1.080184 2.437773 4.765208 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 5.562954 3.718991 0.000000 14 H 6.006420 4.928971 2.087207 0.000000 15 O 7.030354 5.654925 3.226716 3.226262 0.000000 16 O 5.616526 4.956995 4.446318 4.445908 2.636082 17 S 5.833967 4.754296 3.263599 3.263577 1.406021 18 H 4.765210 2.437776 1.799059 3.726416 4.253530 19 H 5.937103 5.614460 3.726411 1.799057 4.252714 16 17 18 19 16 O 0.000000 17 S 1.404375 0.000000 18 H 4.756209 3.945797 0.000000 19 H 4.755299 3.945780 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): 1.5094424 0.5963280 0.5822532 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9571902063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.123212196411E-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=6.45D-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= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186238 0.000004882 -0.000240005 2 6 -0.000186131 -0.000004737 -0.000239826 3 6 -0.000088108 0.000007298 -0.000093375 4 6 0.000019321 -0.000004531 0.000040267 5 6 0.000019288 0.000004544 0.000040239 6 6 -0.000088224 -0.000007247 -0.000093471 7 6 -0.000281215 -0.000007080 -0.000363178 8 6 -0.000280769 0.000007210 -0.000362683 9 1 -0.000007761 0.000000769 -0.000008865 10 1 0.000011325 0.000001064 0.000010579 11 1 0.000011324 -0.000001066 0.000010578 12 1 -0.000007777 -0.000000765 -0.000008877 13 1 -0.000030959 -0.000000315 -0.000037233 14 1 -0.000030912 0.000000329 -0.000037184 15 8 -0.000006405 -0.000001367 0.000118656 16 8 0.000688094 -0.000001765 0.000485201 17 16 0.000492784 0.000002767 0.000843301 18 1 -0.000023846 -0.000000511 -0.000032092 19 1 -0.000023791 0.000000520 -0.000032031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843301 RMS 0.000202126 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005963535 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 10.26026 # 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 -0.858371 0.744313 -0.908570 2 6 0 -0.858235 -0.743942 -0.908752 3 6 0 -1.924803 -1.416500 -0.146977 4 6 0 -2.869552 -0.729329 0.522976 5 6 0 -2.869679 0.728979 0.523163 6 6 0 -1.925053 1.416488 -0.146616 7 6 0 0.063691 1.471312 -1.561946 8 6 0 0.063971 -1.470613 -1.562292 9 1 0 -1.912033 -2.506650 -0.155101 10 1 0 -3.657681 -1.229363 1.084428 11 1 0 -3.657895 1.228730 1.084746 12 1 0 -1.912477 2.506641 -0.154464 13 1 0 0.865917 1.043769 -2.147353 14 1 0 0.866131 -1.042786 -2.147581 15 8 0 3.159090 -0.000266 -0.105133 16 8 0 1.738283 -0.000846 2.114789 17 16 0 2.037357 0.000258 0.742587 18 1 0 0.072416 2.551412 -1.569294 19 1 0 0.072894 -2.550711 -1.569902 --------------------------------------------------------------------- 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 2.468897 2.875028 2.438229 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438229 1.346697 7 C 1.343736 2.486757 3.780966 4.218250 3.674697 8 C 2.486758 1.343736 2.441570 3.674697 4.218249 9 H 3.499526 2.187606 1.090255 2.129672 3.441863 10 H 3.962773 3.470634 2.134068 1.089224 2.184278 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 2.144161 2.775381 4.224044 4.922221 4.602763 14 H 2.775388 2.144165 3.454185 4.602767 4.922226 15 O 4.164121 4.163863 5.277635 6.104963 6.105130 16 O 4.054451 4.054121 4.531871 4.929168 4.929425 17 S 3.415433 3.415437 4.300842 4.965710 4.965701 18 H 2.137412 3.487375 4.664354 4.878118 4.044201 19 H 3.487377 2.137412 2.702211 4.044200 4.878117 6 7 8 9 10 6 C 0.000000 7 C 2.441571 0.000000 8 C 3.780966 2.941925 0.000000 9 H 3.923169 4.659065 2.637830 0.000000 10 H 3.393818 5.305238 4.573184 2.493026 0.000000 11 H 2.134068 4.573185 5.305237 4.305615 2.458094 12 H 1.090254 2.637831 4.659064 5.013292 4.305615 13 H 3.454183 1.081231 2.703245 4.928646 6.006203 14 H 4.224050 2.703251 1.081232 3.719015 5.562875 15 O 5.278013 3.724156 3.723573 5.656920 7.028093 16 O 4.532418 4.299987 4.299355 4.975567 5.629149 17 S 4.300823 3.371977 3.371970 4.763204 5.836290 18 H 2.702212 1.080160 4.022040 5.614443 5.937182 19 H 4.664354 4.022041 1.080161 2.437937 4.765356 11 12 13 14 15 11 H 0.000000 12 H 2.493026 0.000000 13 H 5.562872 3.719016 0.000000 14 H 6.006208 4.928653 2.086555 0.000000 15 O 7.028337 5.657544 3.243349 3.242854 0.000000 16 O 5.629527 4.976449 4.474158 4.473711 2.635668 17 S 5.836275 4.763176 3.288303 3.288280 1.406028 18 H 4.765358 2.437940 1.799106 3.725944 4.264080 19 H 5.937181 5.614443 3.725939 1.799104 4.263206 16 17 18 19 16 O 0.000000 17 S 1.404416 0.000000 18 H 4.781380 3.964110 0.000000 19 H 4.780406 3.964110 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): 1.5012274 0.5945483 0.5793268 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6784892977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.chk" B after Tr= -0.000376 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) = -0.124100110495E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-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= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 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 -0.000179466 0.000004813 -0.000230157 2 6 -0.000179353 -0.000004670 -0.000229969 3 6 -0.000085390 0.000007120 -0.000090559 4 6 0.000017460 -0.000004420 0.000035882 5 6 0.000017427 0.000004434 0.000035852 6 6 -0.000085513 -0.000007070 -0.000090670 7 6 -0.000270585 -0.000006878 -0.000346942 8 6 -0.000270117 0.000007000 -0.000346421 9 1 -0.000007503 0.000000750 -0.000008562 10 1 0.000010794 0.000001035 0.000009770 11 1 0.000010793 -0.000001037 0.000009770 12 1 -0.000007521 -0.000000746 -0.000008575 13 1 -0.000029910 -0.000000255 -0.000035508 14 1 -0.000029858 0.000000268 -0.000035458 15 8 -0.000012671 -0.000001438 0.000112738 16 8 0.000670994 -0.000001867 0.000464744 17 16 0.000476180 0.000002953 0.000815171 18 1 -0.000022908 -0.000000490 -0.000030586 19 1 -0.000022850 0.000000498 -0.000030520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815171 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 = 0.006243886 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 10.50458 # 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 -0.863807 0.744302 -0.915483 2 6 0 -0.863666 -0.743928 -0.915660 3 6 0 -1.927297 -1.416490 -0.149778 4 6 0 -2.869225 -0.729330 0.524146 5 6 0 -2.869353 0.728980 0.524333 6 6 0 -1.927550 1.416479 -0.149421 7 6 0 0.055658 1.471255 -1.572524 8 6 0 0.055951 -1.470551 -1.572852 9 1 0 -1.914730 -2.506637 -0.158203 10 1 0 -3.655086 -1.229358 1.088765 11 1 0 -3.655301 1.228723 1.089082 12 1 0 -1.915180 2.506630 -0.157571 13 1 0 0.856010 1.043459 -2.160293 14 1 0 0.856241 -1.042472 -2.160501 15 8 0 3.159138 -0.000301 -0.102977 16 8 0 1.753369 -0.000891 2.126011 17 16 0 2.042660 0.000294 0.751669 18 1 0 0.064288 2.551331 -1.580254 19 1 0 0.064786 -2.550625 -1.580837 --------------------------------------------------------------------- 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 2.875035 2.468911 1.346696 0.000000 5 C 2.468911 2.875034 2.438223 1.458309 0.000000 6 C 1.473168 2.527119 2.832969 2.438224 1.346696 7 C 1.343718 2.486697 3.780923 4.218238 3.674707 8 C 2.486697 1.343718 2.441584 3.674706 4.218237 9 H 3.499502 2.187606 1.090253 2.129668 3.441857 10 H 3.962774 3.470646 2.134071 1.089219 2.184272 11 H 3.470646 3.962773 3.393807 2.184271 1.089219 12 H 2.187605 3.499501 3.923146 3.441857 2.129667 13 H 2.144019 2.775095 4.223780 4.922029 4.602656 14 H 2.775102 2.144023 3.454124 4.602660 4.922034 15 O 4.171173 4.170898 5.280114 6.104582 6.104758 16 O 4.081129 4.080777 4.553069 4.946208 4.946478 17 S 3.432273 3.432286 4.310504 4.970989 4.970970 18 H 2.137436 3.487336 4.664361 4.878189 4.044317 19 H 3.487338 2.137437 2.702330 4.044316 4.878188 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 3.393808 5.305222 4.573201 2.493033 0.000000 11 H 2.134072 4.573202 5.305221 4.305604 2.458081 12 H 1.090252 2.637858 4.659008 5.013268 4.305604 13 H 3.454122 1.081224 2.702856 4.928341 6.006002 14 H 4.223786 2.702863 1.081225 3.719039 5.562797 15 O 5.280513 3.735858 3.735229 5.659409 7.025985 16 O 4.553646 4.327655 4.326975 4.995133 5.642375 17 S 4.310466 3.393195 3.393198 4.772160 5.838663 18 H 2.702331 1.080138 4.021898 5.614426 5.937255 19 H 4.664362 4.021899 1.080139 2.438094 4.765497 11 12 13 14 15 11 H 0.000000 12 H 2.493032 0.000000 13 H 5.562795 3.719040 0.000000 14 H 6.006007 4.928349 2.085931 0.000000 15 O 7.026242 5.660069 3.259813 3.259273 0.000000 16 O 5.642773 4.996064 4.502035 4.501545 2.635256 17 S 5.838634 4.772100 3.312982 3.312957 1.406037 18 H 4.765499 2.438097 1.799151 3.725492 4.274490 19 H 5.937254 5.614426 3.725487 1.799149 4.273551 16 17 18 19 16 O 0.000000 17 S 1.404460 0.000000 18 H 4.806582 3.982413 0.000000 19 H 4.805536 3.982431 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): 1.4931949 0.5927463 0.5764128 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4021112041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.chk" B after Tr= -0.000376 0.000000 -0.000492 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) = -0.124955324379E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-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= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 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 -0.000172687 0.000004712 -0.000220399 2 6 -0.000172572 -0.000004570 -0.000220205 3 6 -0.000082689 0.000006941 -0.000087770 4 6 0.000015685 -0.000004302 0.000031716 5 6 0.000015651 0.000004318 0.000031675 6 6 -0.000082813 -0.000006894 -0.000087885 7 6 -0.000259887 -0.000006670 -0.000330897 8 6 -0.000259382 0.000006782 -0.000330338 9 1 -0.000007252 0.000000731 -0.000008273 10 1 0.000010275 0.000001008 0.000008992 11 1 0.000010273 -0.000001011 0.000008990 12 1 -0.000007272 -0.000000729 -0.000008288 13 1 -0.000028825 -0.000000203 -0.000033797 14 1 -0.000028774 0.000000217 -0.000033746 15 8 -0.000018974 -0.000001519 0.000106935 16 8 0.000653700 -0.000001974 0.000444301 17 16 0.000459435 0.000003154 0.000787161 18 1 -0.000021980 -0.000000470 -0.000029122 19 1 -0.000021913 0.000000478 -0.000029050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787161 RMS 0.000188086 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006554154 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 10.74889 # 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 -0.869242 0.744291 -0.922359 2 6 0 -0.869096 -0.743914 -0.922530 3 6 0 -1.929807 -1.416479 -0.152600 4 6 0 -2.868936 -0.729330 0.525230 5 6 0 -2.869066 0.728980 0.525415 6 6 0 -1.930065 1.416470 -0.152247 7 6 0 0.047648 1.471198 -1.583004 8 6 0 0.047956 -1.470490 -1.583313 9 1 0 -1.917440 -2.506624 -0.161318 10 1 0 -3.652547 -1.229352 1.092962 11 1 0 -3.652764 1.228717 1.093279 12 1 0 -1.917896 2.506619 -0.160691 13 1 0 0.846123 1.043163 -2.173135 14 1 0 0.846371 -1.042170 -2.173320 15 8 0 3.159052 -0.000338 -0.100893 16 8 0 1.768633 -0.000940 2.137217 17 16 0 2.047965 0.000333 0.760769 18 1 0 0.056190 2.551252 -1.591092 19 1 0 0.056711 -2.550542 -1.591646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527104 1.473175 0.000000 4 C 2.875039 2.468924 1.346697 0.000000 5 C 2.468924 2.875038 2.438218 1.458310 0.000000 6 C 1.473175 2.527103 2.832949 2.438219 1.346697 7 C 1.343701 2.486637 3.780881 4.218227 3.674716 8 C 2.486638 1.343701 2.441599 3.674716 4.218226 9 H 3.499479 2.187606 1.090250 2.129664 3.441850 10 H 3.962774 3.470657 2.134075 1.089214 2.184266 11 H 3.470657 3.962773 3.393797 2.184265 1.089214 12 H 2.187605 3.499478 3.923124 3.441850 2.129663 13 H 2.143884 2.774820 4.223527 4.921846 4.602555 14 H 2.774828 2.143888 3.454067 4.602559 4.921851 15 O 4.178089 4.177794 5.282482 6.104105 6.104292 16 O 4.107890 4.107514 4.574437 4.963477 4.963763 17 S 3.449129 3.449151 4.320217 4.976325 4.976295 18 H 2.137460 3.487297 4.664368 4.878257 4.044428 19 H 3.487299 2.137461 2.702444 4.044427 4.878256 6 7 8 9 10 6 C 0.000000 7 C 2.441600 0.000000 8 C 3.780881 2.941689 0.000000 9 H 3.923125 4.658952 2.637883 0.000000 10 H 3.393798 5.305206 4.573218 2.493039 0.000000 11 H 2.134076 4.573219 5.305205 4.305594 2.458069 12 H 1.090250 2.637884 4.658952 5.013243 4.305594 13 H 3.454065 1.081217 2.702483 4.928050 6.005809 14 H 4.223534 2.702490 1.081218 3.719063 5.562724 15 O 5.282906 3.747387 3.746710 5.661792 7.023792 16 O 4.575047 4.355345 4.354612 5.014863 5.655851 17 S 4.320158 3.414379 3.414393 4.781163 5.841089 18 H 2.702445 1.080117 4.021758 5.614408 5.937326 19 H 4.664368 4.021760 1.080119 2.438245 4.765633 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 H 5.562721 3.719063 0.000000 14 H 6.005815 4.928058 2.085333 0.000000 15 O 7.024063 5.662492 3.276084 3.275494 0.000000 16 O 5.656271 5.015848 4.529935 4.529399 2.634844 17 S 5.841044 4.781068 3.337620 3.337592 1.406050 18 H 4.765635 2.438248 1.799194 3.725058 4.284747 19 H 5.937324 5.614408 3.725052 1.799192 4.283737 16 17 18 19 16 O 0.000000 17 S 1.404506 0.000000 18 H 4.831814 4.000700 0.000000 19 H 4.830690 4.000739 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): 1.4853453 0.5909227 0.5735119 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1281291258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.125777912865E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.97D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.30D-09 Max=6.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165849 0.000004621 -0.000210685 2 6 -0.000165723 -0.000004479 -0.000210469 3 6 -0.000079998 0.000006761 -0.000084996 4 6 0.000013962 -0.000004194 0.000027721 5 6 0.000013926 0.000004211 0.000027679 6 6 -0.000080135 -0.000006716 -0.000085122 7 6 -0.000249093 -0.000006465 -0.000314978 8 6 -0.000248559 0.000006567 -0.000314394 9 1 -0.000007001 0.000000713 -0.000007983 10 1 0.000009762 0.000000981 0.000008240 11 1 0.000009761 -0.000000982 0.000008238 12 1 -0.000007020 -0.000000710 -0.000007998 13 1 -0.000027715 -0.000000157 -0.000032099 14 1 -0.000027658 0.000000169 -0.000032044 15 8 -0.000025336 -0.000001602 0.000101219 16 8 0.000636157 -0.000002085 0.000423792 17 16 0.000442523 0.000003359 0.000759139 18 1 -0.000021034 -0.000000452 -0.000027666 19 1 -0.000020969 0.000000459 -0.000027593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759139 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 = 0.006905676 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 10.99321 # 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 -0.874673 0.744279 -0.929196 2 6 0 -0.874521 -0.743899 -0.929360 3 6 0 -1.932334 -1.416468 -0.155445 4 6 0 -2.868688 -0.729330 0.526226 5 6 0 -2.868820 0.728981 0.526410 6 6 0 -1.932596 1.416461 -0.155096 7 6 0 0.039666 1.471143 -1.593383 8 6 0 0.039991 -1.470430 -1.593671 9 1 0 -1.920165 -2.506611 -0.164448 10 1 0 -3.650068 -1.229346 1.097020 11 1 0 -3.650287 1.228710 1.097336 12 1 0 -1.920629 2.506608 -0.163828 13 1 0 0.836264 1.042878 -2.185867 14 1 0 0.836533 -1.041880 -2.186028 15 8 0 3.158821 -0.000380 -0.098888 16 8 0 1.784082 -0.000994 2.148407 17 16 0 2.053269 0.000377 0.769889 18 1 0 0.048127 2.551174 -1.601804 19 1 0 0.048674 -2.550460 -1.602328 --------------------------------------------------------------------- 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 2.875042 2.438213 1.458311 0.000000 6 C 1.473181 2.527086 2.832930 2.438214 1.346697 7 C 1.343685 2.486579 3.780840 4.218216 3.674726 8 C 2.486579 1.343685 2.441613 3.674726 4.218215 9 H 3.499455 2.187605 1.090248 2.129661 3.441844 10 H 3.962773 3.470668 2.134079 1.089209 2.184259 11 H 3.470668 3.962772 3.393787 2.184259 1.089209 12 H 2.187605 3.499454 3.923103 3.441843 2.129660 13 H 2.143756 2.774557 4.223285 4.921671 4.602459 14 H 2.774566 2.143761 3.454013 4.602463 4.921677 15 O 4.184854 4.184537 5.284729 6.103524 6.103721 16 O 4.134737 4.134335 4.595982 4.980986 4.981289 17 S 3.465995 3.466028 4.329980 4.981718 4.981677 18 H 2.137482 3.487258 4.664372 4.878323 4.044535 19 H 3.487260 2.137483 2.702554 4.044534 4.878322 6 7 8 9 10 6 C 0.000000 7 C 2.441614 0.000000 8 C 3.780839 2.941573 0.000000 9 H 3.923104 4.658897 2.637908 0.000000 10 H 3.393788 5.305191 4.573235 2.493045 0.000000 11 H 2.134079 4.573237 5.305189 4.305583 2.458056 12 H 1.090247 2.637910 4.658896 5.013219 4.305584 13 H 3.454010 1.081211 2.702122 4.927769 6.005625 14 H 4.223293 2.702130 1.081212 3.719086 5.562655 15 O 5.285180 3.758727 3.757995 5.664061 7.021505 16 O 4.596630 4.383055 4.382264 5.034765 5.669591 17 S 4.329898 3.435521 3.435546 4.790215 5.843569 18 H 2.702555 1.080097 4.021621 5.614389 5.937393 19 H 4.664373 4.021623 1.080099 2.438390 4.765764 11 12 13 14 15 11 H 0.000000 12 H 2.493045 0.000000 13 H 5.562652 3.719087 0.000000 14 H 6.005631 4.927778 2.084758 0.000000 15 O 7.021792 5.664805 3.292133 3.291489 0.000000 16 O 5.670035 5.035810 4.557846 4.557259 2.634433 17 S 5.843507 4.790082 3.362202 3.362170 1.406064 18 H 4.765767 2.438393 1.799235 3.724640 4.294834 19 H 5.937391 5.614389 3.724634 1.799233 4.293746 16 17 18 19 16 O 0.000000 17 S 1.404555 0.000000 18 H 4.857076 4.018966 0.000000 19 H 4.855865 4.019028 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): 1.4776793 0.5890778 0.5706249 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8566181974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.126567844675E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 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 -0.000158942 0.000004516 -0.000200979 2 6 -0.000158805 -0.000004376 -0.000200740 3 6 -0.000077300 0.000006579 -0.000082205 4 6 0.000012261 -0.000004086 0.000023874 5 6 0.000012220 0.000004106 0.000023830 6 6 -0.000077446 -0.000006534 -0.000082340 7 6 -0.000238174 -0.000006250 -0.000299133 8 6 -0.000237615 0.000006344 -0.000298529 9 1 -0.000006753 0.000000694 -0.000007697 10 1 0.000009248 0.000000954 0.000007507 11 1 0.000009248 -0.000000954 0.000007505 12 1 -0.000006771 -0.000000690 -0.000007712 13 1 -0.000026572 -0.000000114 -0.000030409 14 1 -0.000026511 0.000000124 -0.000030351 15 8 -0.000031771 -0.000001685 0.000095551 16 8 0.000618307 -0.000002202 0.000403163 17 16 0.000425477 0.000003569 0.000731049 18 1 -0.000020083 -0.000000436 -0.000026229 19 1 -0.000020019 0.000000441 -0.000026155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731049 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 = 0.007303359 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 11.23753 # 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 -0.880098 0.744268 -0.935991 2 6 0 -0.879940 -0.743884 -0.936148 3 6 0 -1.934880 -1.416458 -0.158313 4 6 0 -2.868484 -0.729330 0.527130 5 6 0 -2.868617 0.728981 0.527313 6 6 0 -1.935147 1.416452 -0.157969 7 6 0 0.031717 1.471088 -1.603656 8 6 0 0.032061 -1.470371 -1.603921 9 1 0 -1.922906 -2.506598 -0.167596 10 1 0 -3.647655 -1.229340 1.100931 11 1 0 -3.647875 1.228703 1.101247 12 1 0 -1.923379 2.506597 -0.166983 13 1 0 0.826446 1.042603 -2.198478 14 1 0 0.826736 -1.041600 -2.198611 15 8 0 3.158431 -0.000425 -0.096968 16 8 0 1.799727 -0.001054 2.159578 17 16 0 2.058571 0.000426 0.779029 18 1 0 0.040104 2.551099 -1.612389 19 1 0 0.040678 -2.550380 -1.612879 --------------------------------------------------------------------- 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 2.875047 2.468948 1.346698 0.000000 5 C 2.468948 2.875046 2.438208 1.458311 0.000000 6 C 1.473187 2.527069 2.832910 2.438209 1.346698 7 C 1.343671 2.486521 3.780799 4.218206 3.674737 8 C 2.486521 1.343670 2.441627 3.674736 4.218204 9 H 3.499430 2.187604 1.090246 2.129658 3.441837 10 H 3.962771 3.470678 2.134083 1.089204 2.184253 11 H 3.470678 3.962770 3.393777 2.184252 1.089204 12 H 2.187604 3.499429 3.923081 3.441837 2.129657 13 H 2.143634 2.774305 4.223052 4.921503 4.602368 14 H 2.774314 2.143639 3.453962 4.602372 4.921510 15 O 4.191449 4.191109 5.286845 6.102828 6.103038 16 O 4.161672 4.161242 4.617713 4.998747 4.999068 17 S 3.482868 3.482912 4.339795 4.987170 4.987117 18 H 2.137504 3.487219 4.664376 4.878386 4.044638 19 H 3.487221 2.137506 2.702660 4.044637 4.878384 6 7 8 9 10 6 C 0.000000 7 C 2.441629 0.000000 8 C 3.780798 2.941459 0.000000 9 H 3.923082 4.658842 2.637934 0.000000 10 H 3.393779 5.305175 4.573252 2.493052 0.000000 11 H 2.134083 4.573254 5.305174 4.305573 2.458044 12 H 1.090245 2.637936 4.658842 5.013195 4.305573 13 H 3.453960 1.081206 2.701774 4.927500 6.005448 14 H 4.223061 2.701783 1.081207 3.719110 5.562590 15 O 5.287324 3.769854 3.769063 5.666205 7.019117 16 O 4.618402 4.410781 4.409927 5.054848 5.683608 17 S 4.339687 3.456613 3.456651 4.799316 5.846107 18 H 2.702661 1.080079 4.021487 5.614369 5.937457 19 H 4.664377 4.021488 1.080081 2.438530 4.765891 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 H 5.562586 3.719110 0.000000 14 H 6.005455 4.927509 2.084204 0.000000 15 O 7.019422 5.666997 3.307931 3.307227 0.000000 16 O 5.684078 5.055959 4.585756 4.585114 2.634024 17 S 5.846026 4.799141 3.386712 3.386677 1.406082 18 H 4.765894 2.438533 1.799275 3.724236 4.304734 19 H 5.937456 5.614370 3.724229 1.799273 4.303561 16 17 18 19 16 O 0.000000 17 S 1.404606 0.000000 18 H 4.882366 4.037205 0.000000 19 H 4.881060 4.037292 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): 1.4701984 0.5872122 0.5677526 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5876578730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.127325035725E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 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 -0.000151969 0.000004401 -0.000191265 2 6 -0.000151835 -0.000004260 -0.000191035 3 6 -0.000074559 0.000006383 -0.000079349 4 6 0.000010530 -0.000003957 0.000020140 5 6 0.000010495 0.000003980 0.000020086 6 6 -0.000074706 -0.000006342 -0.000079496 7 6 -0.000227112 -0.000006027 -0.000283332 8 6 -0.000226517 0.000006111 -0.000282685 9 1 -0.000006506 0.000000674 -0.000007416 10 1 0.000008733 0.000000925 0.000006793 11 1 0.000008729 -0.000000925 0.000006788 12 1 -0.000006529 -0.000000672 -0.000007436 13 1 -0.000025398 -0.000000078 -0.000028728 14 1 -0.000025336 0.000000089 -0.000028669 15 8 -0.000038297 -0.000001779 0.000089916 16 8 0.000600128 -0.000002324 0.000382383 17 16 0.000408352 0.000003795 0.000702868 18 1 -0.000019141 -0.000000419 -0.000024823 19 1 -0.000019062 0.000000424 -0.000024740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702868 RMS 0.000166984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007755161 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 11.48184 # 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 -0.885513 0.744256 -0.942741 2 6 0 -0.885349 -0.743869 -0.942891 3 6 0 -1.937444 -1.416447 -0.161207 4 6 0 -2.868328 -0.729330 0.527939 5 6 0 -2.868463 0.728981 0.528121 6 6 0 -1.937717 1.416444 -0.160868 7 6 0 0.023809 1.471034 -1.613816 8 6 0 0.024174 -1.470312 -1.614055 9 1 0 -1.925666 -2.506585 -0.170763 10 1 0 -3.645314 -1.229335 1.104690 11 1 0 -3.645536 1.228697 1.105005 12 1 0 -1.926147 2.506585 -0.170159 13 1 0 0.816678 1.042338 -2.210954 14 1 0 0.816993 -1.041330 -2.211057 15 8 0 3.157868 -0.000475 -0.095144 16 8 0 1.815578 -0.001120 2.170731 17 16 0 2.063869 0.000480 0.788192 18 1 0 0.032127 2.551025 -1.622844 19 1 0 0.032732 -2.550301 -1.623296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527053 1.473193 0.000000 4 C 2.875050 2.468959 1.346698 0.000000 5 C 2.468959 2.875049 2.438202 1.458312 0.000000 6 C 1.473192 2.527052 2.832891 2.438204 1.346699 7 C 1.343657 2.486464 3.780758 4.218195 3.674747 8 C 2.486464 1.343656 2.441642 3.674746 4.218193 9 H 3.499405 2.187604 1.090244 2.129656 3.441830 10 H 3.962769 3.470688 2.134087 1.089199 2.184246 11 H 3.470688 3.962768 3.393767 2.184245 1.089199 12 H 2.187603 3.499404 3.923059 3.441830 2.129655 13 H 2.143519 2.774061 4.222829 4.921343 4.602281 14 H 2.774071 2.143524 3.453914 4.602286 4.921349 15 O 4.197854 4.197489 5.288814 6.102008 6.102232 16 O 4.188698 4.188236 4.639640 5.016775 5.017116 17 S 3.499741 3.499798 4.349661 4.992687 4.992619 18 H 2.137526 3.487180 4.664379 4.878446 4.044739 19 H 3.487182 2.137527 2.702762 4.044737 4.878444 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 2.637959 0.000000 10 H 3.393769 5.305161 4.573269 2.493059 0.000000 11 H 2.134087 4.573271 5.305159 4.305563 2.458032 12 H 1.090242 2.637961 4.658788 5.013171 4.305563 13 H 3.453911 1.081201 2.701437 4.927239 6.005279 14 H 4.222837 2.701446 1.081203 3.719133 5.562527 15 O 5.289326 3.780745 3.779888 5.668212 7.016623 16 O 4.640374 4.438521 4.437596 5.075121 5.697921 17 S 4.349524 3.477645 3.477697 4.808467 5.848708 18 H 2.702764 1.080061 4.021354 5.614349 5.937519 19 H 4.664379 4.021356 1.080063 2.438665 4.766014 11 12 13 14 15 11 H 0.000000 12 H 2.493058 0.000000 13 H 5.562524 3.719134 0.000000 14 H 6.005286 4.927249 2.083668 0.000000 15 O 7.016946 5.669056 3.323444 3.322675 0.000000 16 O 5.698420 5.076304 4.613651 4.612947 2.633617 17 S 5.848606 4.808246 3.411133 3.411094 1.406101 18 H 4.766017 2.438669 1.799314 3.723845 4.314427 19 H 5.937517 5.614349 3.723838 1.799312 4.313159 16 17 18 19 16 O 0.000000 17 S 1.404659 0.000000 18 H 4.907683 4.055410 0.000000 19 H 4.906272 4.055524 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): 1.4629045 0.5853259 0.5648957 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3213359264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.128049390266E-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=6.50D-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= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 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 -0.000144905 0.000004285 -0.000181539 2 6 -0.000144749 -0.000004144 -0.000181264 3 6 -0.000071829 0.000006186 -0.000076504 4 6 0.000008801 -0.000003842 0.000016534 5 6 0.000008758 0.000003868 0.000016480 6 6 -0.000071995 -0.000006143 -0.000076669 7 6 -0.000215951 -0.000005791 -0.000267602 8 6 -0.000215324 0.000005867 -0.000266934 9 1 -0.000006257 0.000000654 -0.000007127 10 1 0.000008204 0.000000895 0.000006096 11 1 0.000008204 -0.000000895 0.000006093 12 1 -0.000006279 -0.000000651 -0.000007146 13 1 -0.000024197 -0.000000042 -0.000027055 14 1 -0.000024131 0.000000050 -0.000026994 15 8 -0.000044881 -0.000001871 0.000084364 16 8 0.000581640 -0.000002451 0.000361446 17 16 0.000391161 0.000004022 0.000674553 18 1 -0.000018174 -0.000000403 -0.000023411 19 1 -0.000018097 0.000000406 -0.000023323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674553 RMS 0.000159907 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 = 0.008272720 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.72616 # 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 -0.890916 0.744244 -0.949443 2 6 0 -0.890744 -0.743854 -0.949584 3 6 0 -1.940030 -1.416437 -0.164126 4 6 0 -2.868225 -0.729330 0.528649 5 6 0 -2.868362 0.728982 0.528828 6 6 0 -1.940309 1.416435 -0.163794 7 6 0 0.015947 1.470981 -1.623855 8 6 0 0.016335 -1.470254 -1.624066 9 1 0 -1.928445 -2.506572 -0.173951 10 1 0 -3.643055 -1.229329 1.108289 11 1 0 -3.643278 1.228690 1.108602 12 1 0 -1.928937 2.506574 -0.173357 13 1 0 0.806974 1.042082 -2.223281 14 1 0 0.807314 -1.041069 -2.223351 15 8 0 3.157117 -0.000530 -0.093425 16 8 0 1.831647 -0.001193 2.181864 17 16 0 2.069161 0.000540 0.797377 18 1 0 0.024201 2.550952 -1.633161 19 1 0 0.024840 -2.550225 -1.633572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527035 1.473198 0.000000 4 C 2.875052 2.468970 1.346699 0.000000 5 C 2.468969 2.875051 2.438197 1.458311 0.000000 6 C 1.473198 2.527034 2.832872 2.438199 1.346699 7 C 1.343644 2.486408 3.780719 4.218185 3.674758 8 C 2.486408 1.343643 2.441656 3.674757 4.218183 9 H 3.499380 2.187603 1.090241 2.129653 3.441824 10 H 3.962766 3.470697 2.134090 1.089193 2.184239 11 H 3.470697 3.962765 3.393758 2.184238 1.089194 12 H 2.187602 3.499379 3.923037 3.441824 2.129652 13 H 2.143408 2.773827 4.222613 4.921189 4.602198 14 H 2.773837 2.143414 3.453869 4.602203 4.921196 15 O 4.204049 4.203655 5.290624 6.101055 6.101294 16 O 4.215817 4.215320 4.661773 5.035087 5.035451 17 S 3.516609 3.516680 4.359579 4.998271 4.998188 18 H 2.137546 3.487141 4.664380 4.878504 4.044836 19 H 3.487143 2.137548 2.702861 4.044834 4.878502 6 7 8 9 10 6 C 0.000000 7 C 2.441658 0.000000 8 C 3.780718 2.941235 0.000000 9 H 3.923039 4.658735 2.637984 0.000000 10 H 3.393759 5.305146 4.573285 2.493065 0.000000 11 H 2.134091 4.573287 5.305144 4.305553 2.458019 12 H 1.090240 2.637986 4.658734 5.013147 4.305553 13 H 3.453866 1.081198 2.701111 4.926988 6.005115 14 H 4.222623 2.701121 1.081199 3.719156 5.562468 15 O 5.291172 3.791373 3.790444 5.670068 7.014014 16 O 4.662557 4.466269 4.465266 5.095594 5.712550 17 S 4.359411 3.498607 3.498675 4.817670 5.851380 18 H 2.702863 1.080043 4.021225 5.614328 5.937578 19 H 4.664381 4.021227 1.080046 2.438795 4.766132 11 12 13 14 15 11 H 0.000000 12 H 2.493065 0.000000 13 H 5.562464 3.719157 0.000000 14 H 6.005123 4.926999 2.083151 0.000000 15 O 7.014359 5.670970 3.338638 3.337796 0.000000 16 O 5.713082 5.096857 4.641517 4.640746 2.633213 17 S 5.851255 4.817398 3.435448 3.435406 1.406121 18 H 4.766135 2.438800 1.799351 3.723468 4.323889 19 H 5.937576 5.614329 3.723460 1.799349 4.322517 16 17 18 19 16 O 0.000000 17 S 1.404713 0.000000 18 H 4.933024 4.073572 0.000000 19 H 4.931497 4.073717 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): 1.4558000 0.5834193 0.5620551 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0577423302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.chk" B after Tr= -0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128740847443E-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=6.51D-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= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.88D-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 -0.000137781 0.000004153 -0.000171806 2 6 -0.000137627 -0.000004009 -0.000171530 3 6 -0.000069069 0.000005972 -0.000073595 4 6 0.000007021 -0.000003713 0.000013035 5 6 0.000006978 0.000003742 0.000012967 6 6 -0.000069243 -0.000005933 -0.000073769 7 6 -0.000204675 -0.000005545 -0.000251930 8 6 -0.000204007 0.000005610 -0.000251218 9 1 -0.000006009 0.000000632 -0.000006843 10 1 0.000007669 0.000000864 0.000005417 11 1 0.000007667 -0.000000863 0.000005411 12 1 -0.000006033 -0.000000629 -0.000006864 13 1 -0.000022973 -0.000000010 -0.000025397 14 1 -0.000022901 0.000000019 -0.000025330 15 8 -0.000051518 -0.000001976 0.000078885 16 8 0.000562836 -0.000002588 0.000340351 17 16 0.000374008 0.000004271 0.000646168 18 1 -0.000017212 -0.000000386 -0.000022021 19 1 -0.000017130 0.000000388 -0.000021930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646168 RMS 0.000152821 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008866593 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.97047 # 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 -0.896303 0.744232 -0.956092 2 6 0 -0.896123 -0.743839 -0.956222 3 6 0 -1.942639 -1.416426 -0.167073 4 6 0 -2.868182 -0.729329 0.529252 5 6 0 -2.868322 0.728982 0.529428 6 6 0 -1.942925 1.416427 -0.166748 7 6 0 0.008140 1.470929 -1.633765 8 6 0 0.008553 -1.470198 -1.633946 9 1 0 -1.931245 -2.506559 -0.177161 10 1 0 -3.640886 -1.229323 1.111717 11 1 0 -3.641113 1.228684 1.112028 12 1 0 -1.931748 2.506563 -0.176579 13 1 0 0.797345 1.041834 -2.235443 14 1 0 0.797715 -1.040817 -2.235477 15 8 0 3.156160 -0.000592 -0.091821 16 8 0 1.847947 -0.001275 2.192974 17 16 0 2.074448 0.000607 0.806587 18 1 0 0.016333 2.550882 -1.643335 19 1 0 0.017010 -2.550150 -1.643700 --------------------------------------------------------------------- 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 2.875054 2.468980 1.346700 0.000000 5 C 2.468980 2.875052 2.438192 1.458311 0.000000 6 C 1.473202 2.527016 2.832853 2.438193 1.346700 7 C 1.343631 2.486353 3.780680 4.218176 3.674768 8 C 2.486353 1.343631 2.441670 3.674767 4.218173 9 H 3.499355 2.187602 1.090239 2.129652 3.441817 10 H 3.962763 3.470705 2.134094 1.089188 2.184232 11 H 3.470705 3.962761 3.393748 2.184231 1.089188 12 H 2.187601 3.499354 3.923016 3.441817 2.129651 13 H 2.143303 2.773601 4.222405 4.921041 4.602119 14 H 2.773612 2.143309 3.453826 4.602125 4.921048 15 O 4.210010 4.209584 5.292258 6.099958 6.100214 16 O 4.243030 4.242494 4.684124 5.053702 5.054092 17 S 3.533465 3.533551 4.369551 5.003930 5.003830 18 H 2.137566 3.487102 4.664381 4.878560 4.044930 19 H 3.487105 2.137568 2.702957 4.044928 4.878558 6 7 8 9 10 6 C 0.000000 7 C 2.441672 0.000000 8 C 3.780679 2.941126 0.000000 9 H 3.923017 4.658682 2.638008 0.000000 10 H 3.393750 5.305131 4.573302 2.493073 0.000000 11 H 2.134094 4.573304 5.305129 4.305543 2.458007 12 H 1.090238 2.638010 4.658682 5.013123 4.305543 13 H 3.453823 1.081195 2.700795 4.926746 6.004958 14 H 4.222415 2.700806 1.081196 3.719179 5.562411 15 O 5.292846 3.801710 3.800700 5.671759 7.011285 16 O 4.684963 4.494019 4.492930 5.116276 5.727522 17 S 4.369349 3.519488 3.519572 4.826927 5.854133 18 H 2.702959 1.080027 4.021098 5.614307 5.937635 19 H 4.664382 4.021101 1.080029 2.438921 4.766247 11 12 13 14 15 11 H 0.000000 12 H 2.493072 0.000000 13 H 5.562408 3.719180 0.000000 14 H 6.004966 4.926758 2.082651 0.000000 15 O 7.011654 5.672726 3.353473 3.352551 0.000000 16 O 5.728090 5.117629 4.669338 4.668492 2.632814 17 S 5.853981 4.826597 3.459638 3.459591 1.406144 18 H 4.766250 2.438926 1.799388 3.723103 4.333097 19 H 5.937633 5.614308 3.723094 1.799385 4.331609 16 17 18 19 16 O 0.000000 17 S 1.404768 0.000000 18 H 4.958385 4.091681 0.000000 19 H 4.956729 4.091860 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): 1.4488883 0.5814925 0.5592313 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7969795932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.129399401302E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.15D-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 -0.000130602 0.000004008 -0.000162080 2 6 -0.000130446 -0.000003871 -0.000161783 3 6 -0.000066305 0.000005747 -0.000070663 4 6 0.000005201 -0.000003581 0.000009642 5 6 0.000005152 0.000003615 0.000009568 6 6 -0.000066490 -0.000005705 -0.000070848 7 6 -0.000193331 -0.000005282 -0.000236363 8 6 -0.000192615 0.000005342 -0.000235605 9 1 -0.000005760 0.000000609 -0.000006554 10 1 0.000007119 0.000000830 0.000004756 11 1 0.000007118 -0.000000829 0.000004750 12 1 -0.000005786 -0.000000605 -0.000006576 13 1 -0.000021727 0.000000018 -0.000023753 14 1 -0.000021653 -0.000000012 -0.000023685 15 8 -0.000058176 -0.000002073 0.000073561 16 8 0.000543781 -0.000002725 0.000319117 17 16 0.000356925 0.000004510 0.000617709 18 1 -0.000016247 -0.000000367 -0.000020644 19 1 -0.000016158 0.000000372 -0.000020549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617709 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 = 0.009553039 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.21479 # 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 -0.901669 0.744221 -0.962682 2 6 0 -0.901479 -0.743823 -0.962801 3 6 0 -1.945272 -1.416416 -0.170049 4 6 0 -2.868207 -0.729329 0.529741 5 6 0 -2.868349 0.728982 0.529915 6 6 0 -1.945566 1.416418 -0.169732 7 6 0 0.000396 1.470878 -1.643537 8 6 0 0.000837 -1.470142 -1.643682 9 1 0 -1.934069 -2.506546 -0.180394 10 1 0 -3.638822 -1.229317 1.114961 11 1 0 -3.639051 1.228678 1.115271 12 1 0 -1.934584 2.506552 -0.179825 13 1 0 0.787805 1.041595 -2.247424 14 1 0 0.788209 -1.040574 -2.247418 15 8 0 3.154979 -0.000660 -0.090344 16 8 0 1.864493 -0.001365 2.204059 17 16 0 2.079727 0.000681 0.815822 18 1 0 0.008532 2.550814 -1.653356 19 1 0 0.009251 -2.550077 -1.653669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526999 1.473207 0.000000 4 C 2.875056 2.468990 1.346701 0.000000 5 C 2.468990 2.875054 2.438186 1.458310 0.000000 6 C 1.473207 2.526998 2.832834 2.438188 1.346702 7 C 1.343620 2.486298 3.780642 4.218166 3.674779 8 C 2.486299 1.343619 2.441684 3.674777 4.218163 9 H 3.499330 2.187600 1.090237 2.129650 3.441811 10 H 3.962759 3.470713 2.134097 1.089183 2.184225 11 H 3.470713 3.962757 3.393738 2.184224 1.089183 12 H 2.187599 3.499328 3.922995 3.441810 2.129649 13 H 2.143202 2.773384 4.222205 4.920898 4.602043 14 H 2.773396 2.143209 3.453785 4.602050 4.920906 15 O 4.215710 4.215250 5.293702 6.098708 6.098982 16 O 4.270339 4.269760 4.706704 5.072644 5.073062 17 S 3.550302 3.550405 4.379579 5.009671 5.009552 18 H 2.137586 3.487064 4.664382 4.878614 4.045020 19 H 3.487067 2.137588 2.703050 4.045018 4.878612 6 7 8 9 10 6 C 0.000000 7 C 2.441686 0.000000 8 C 3.780641 2.941020 0.000000 9 H 3.922996 4.658631 2.638031 0.000000 10 H 3.393740 5.305117 4.573317 2.493080 0.000000 11 H 2.134098 4.573320 5.305114 4.305533 2.457994 12 H 1.090236 2.638033 4.658630 5.013098 4.305533 13 H 3.453782 1.081192 2.700490 4.926512 6.004807 14 H 4.222216 2.700502 1.081194 3.719201 5.562357 15 O 5.294334 3.811722 3.810624 5.673270 7.008430 16 O 4.707605 4.521764 4.520579 5.137181 5.742863 17 S 4.379338 3.540274 3.540376 4.836237 5.856977 18 H 2.703052 1.080011 4.020975 5.614286 5.937690 19 H 4.664383 4.020978 1.080014 2.439042 4.766358 11 12 13 14 15 11 H 0.000000 12 H 2.493079 0.000000 13 H 5.562353 3.719203 0.000000 14 H 6.004815 4.926524 2.082169 0.000000 15 O 7.008825 5.674308 3.367908 3.366897 0.000000 16 O 5.743471 5.138632 4.697097 4.696167 2.632420 17 S 5.856796 4.835845 3.483681 3.483628 1.406167 18 H 4.766362 2.439048 1.799423 3.722750 4.342022 19 H 5.937687 5.614287 3.722741 1.799420 4.340405 16 17 18 19 16 O 0.000000 17 S 1.404825 0.000000 18 H 4.983759 4.109727 0.000000 19 H 4.981960 4.109942 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): 1.4421733 0.5795455 0.5564252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5391591826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.130025128113E-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=6.53D-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= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.24D-09 Max=5.46D-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 -0.000123409 0.000003866 -0.000152394 2 6 -0.000123236 -0.000003718 -0.000152080 3 6 -0.000063540 0.000005505 -0.000067703 4 6 0.000003322 -0.000003426 0.000006366 5 6 0.000003277 0.000003461 0.000006285 6 6 -0.000063733 -0.000005465 -0.000067906 7 6 -0.000181941 -0.000005012 -0.000220920 8 6 -0.000181183 0.000005062 -0.000220120 9 1 -0.000005511 0.000000584 -0.000006264 10 1 0.000006560 0.000000793 0.000004117 11 1 0.000006557 -0.000000791 0.000004110 12 1 -0.000005540 -0.000000582 -0.000006289 13 1 -0.000020467 0.000000045 -0.000022129 14 1 -0.000020385 -0.000000038 -0.000022055 15 8 -0.000064821 -0.000002170 0.000068429 16 8 0.000524514 -0.000002877 0.000297758 17 16 0.000340001 0.000004762 0.000589258 18 1 -0.000015279 -0.000000350 -0.000019283 19 1 -0.000015185 0.000000351 -0.000019181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589258 RMS 0.000138685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010350283 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.45910 # 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 -0.907010 0.744209 -0.969207 2 6 0 -0.906810 -0.743808 -0.969314 3 6 0 -1.947932 -1.416405 -0.173054 4 6 0 -2.868309 -0.729328 0.530110 5 6 0 -2.868454 0.728982 0.530281 6 6 0 -1.948235 1.416410 -0.172747 7 6 0 -0.007276 1.470829 -1.653157 8 6 0 -0.006803 -1.470089 -1.653264 9 1 0 -1.936918 -2.506533 -0.183652 10 1 0 -3.636877 -1.229310 1.118010 11 1 0 -3.637109 1.228671 1.118317 12 1 0 -1.937447 2.506541 -0.183097 13 1 0 0.778371 1.041365 -2.259205 14 1 0 0.778812 -1.040338 -2.259153 15 8 0 3.153555 -0.000734 -0.089006 16 8 0 1.881301 -0.001465 2.215115 17 16 0 2.084997 0.000764 0.825081 18 1 0 0.000806 2.550747 -1.663214 19 1 0 0.001573 -2.550007 -1.663469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526981 1.473212 0.000000 4 C 2.875057 2.468999 1.346703 0.000000 5 C 2.468999 2.875055 2.438180 1.458309 0.000000 6 C 1.473211 2.526980 2.832815 2.438182 1.346703 7 C 1.343609 2.486246 3.780604 4.218157 3.674789 8 C 2.486246 1.343608 2.441697 3.674787 4.218154 9 H 3.499304 2.187599 1.090235 2.129649 3.441804 10 H 3.962755 3.470720 2.134100 1.089177 2.184218 11 H 3.470720 3.962753 3.393727 2.184216 1.089177 12 H 2.187598 3.499303 3.922973 3.441804 2.129648 13 H 2.143106 2.773174 4.222012 4.920762 4.601971 14 H 2.773187 2.143114 3.453747 4.601978 4.920770 15 O 4.221123 4.220624 5.294937 6.097294 6.097589 16 O 4.297746 4.297119 4.729529 5.091937 5.092386 17 S 3.567112 3.567233 4.389665 5.015504 5.015364 18 H 2.137605 3.487027 4.664382 4.878666 4.045108 19 H 3.487030 2.137607 2.703139 4.045106 4.878663 6 7 8 9 10 6 C 0.000000 7 C 2.441699 0.000000 8 C 3.780603 2.940917 0.000000 9 H 3.922975 4.658580 2.638052 0.000000 10 H 3.393730 5.305103 4.573332 2.493087 0.000000 11 H 2.134101 4.573335 5.305100 4.305522 2.457981 12 H 1.090234 2.638056 4.658579 5.013074 4.305523 13 H 3.453743 1.081191 2.700196 4.926286 6.004661 14 H 4.222024 2.700208 1.081193 3.719223 5.562306 15 O 5.295618 3.821377 3.820179 5.674583 7.005444 16 O 4.730497 4.549495 4.548203 5.158318 5.758605 17 S 4.389382 3.560949 3.561071 4.845604 5.859926 18 H 2.703141 1.079996 4.020855 5.614264 5.937742 19 H 4.664383 4.020858 1.079999 2.439159 4.766464 11 12 13 14 15 11 H 0.000000 12 H 2.493086 0.000000 13 H 5.562301 3.719225 0.000000 14 H 6.004670 4.926299 2.081703 0.000000 15 O 7.005867 5.675701 3.381898 3.380787 0.000000 16 O 5.759258 5.159880 4.724774 4.723751 2.632034 17 S 5.859713 4.845142 3.507555 3.507494 1.406191 18 H 4.766469 2.439165 1.799457 3.722410 4.350633 19 H 5.937739 5.614265 3.722400 1.799454 4.348874 16 17 18 19 16 O 0.000000 17 S 1.404882 0.000000 18 H 5.009140 4.127696 0.000000 19 H 5.007181 4.127949 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): 1.4356600 0.5775783 0.5536376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2844070869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.130618202530E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.45D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.09D-09 Max=5.19D-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 -0.000116209 0.000003702 -0.000142753 2 6 -0.000116038 -0.000003551 -0.000142423 3 6 -0.000060784 0.000005246 -0.000064743 4 6 0.000001396 -0.000003268 0.000003215 5 6 0.000001342 0.000003308 0.000003121 6 6 -0.000060987 -0.000005208 -0.000064954 7 6 -0.000170557 -0.000004724 -0.000205660 8 6 -0.000169741 0.000004762 -0.000204809 9 1 -0.000005261 0.000000557 -0.000005969 10 1 0.000005990 0.000000755 0.000003505 11 1 0.000005986 -0.000000752 0.000003495 12 1 -0.000005293 -0.000000555 -0.000005998 13 1 -0.000019191 0.000000066 -0.000020528 14 1 -0.000019101 -0.000000059 -0.000020447 15 8 -0.000071433 -0.000002280 0.000063543 16 8 0.000505071 -0.000003037 0.000276300 17 16 0.000323346 0.000005035 0.000560890 18 1 -0.000014317 -0.000000331 -0.000017944 19 1 -0.000014218 0.000000332 -0.000017839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560890 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 = 0.011282544 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.70341 # 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 -0.912321 0.744197 -0.975661 2 6 0 -0.912110 -0.743792 -0.975754 3 6 0 -1.950623 -1.416394 -0.176091 4 6 0 -2.868497 -0.729326 0.530348 5 6 0 -2.868646 0.728982 0.530515 6 6 0 -1.950935 1.416402 -0.175794 7 6 0 -0.014865 1.470781 -1.662614 8 6 0 -0.014356 -1.470036 -1.662677 9 1 0 -1.939794 -2.506520 -0.186934 10 1 0 -3.635066 -1.229304 1.120846 11 1 0 -3.635301 1.228665 1.121151 12 1 0 -1.940339 2.506530 -0.186396 13 1 0 0.769059 1.041143 -2.270764 14 1 0 0.769542 -1.040112 -2.270661 15 8 0 3.151866 -0.000818 -0.087822 16 8 0 1.898389 -0.001578 2.226138 17 16 0 2.090258 0.000857 0.834365 18 1 0 -0.006834 2.550683 -1.672896 19 1 0 -0.006013 -2.549938 -1.673087 --------------------------------------------------------------------- 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 2.875058 2.469009 1.346704 0.000000 5 C 2.469008 2.875055 2.438175 1.458308 0.000000 6 C 1.473216 2.526961 2.832796 2.438177 1.346704 7 C 1.343599 2.486194 3.780568 4.218148 3.674799 8 C 2.486195 1.343598 2.441710 3.674797 4.218144 9 H 3.499279 2.187597 1.090233 2.129648 3.441797 10 H 3.962750 3.470727 2.134103 1.089171 2.184210 11 H 3.470727 3.962748 3.393717 2.184208 1.089171 12 H 2.187596 3.499277 3.922952 3.441797 2.129646 13 H 2.143014 2.772972 4.221826 4.920630 4.601902 14 H 2.772986 2.143022 3.453710 4.601909 4.920639 15 O 4.226219 4.225676 5.295946 6.095706 6.096024 16 O 4.325250 4.324569 4.752610 5.111607 5.112091 17 S 3.583885 3.584027 4.399812 5.021439 5.021277 18 H 2.137624 3.486991 4.664381 4.878716 4.045193 19 H 3.486994 2.137626 2.703225 4.045191 4.878713 6 7 8 9 10 6 C 0.000000 7 C 2.441712 0.000000 8 C 3.780567 2.940818 0.000000 9 H 3.922954 4.658531 2.638073 0.000000 10 H 3.393720 5.305089 4.573346 2.493094 0.000000 11 H 2.134104 4.573350 5.305085 4.305512 2.457969 12 H 1.090231 2.638076 4.658530 5.013050 4.305513 13 H 3.453706 1.081190 2.699913 4.926068 6.004521 14 H 4.221839 2.699926 1.081192 3.719244 5.562256 15 O 5.296681 3.830635 3.829325 5.675682 7.002322 16 O 4.753656 4.577202 4.575789 5.179701 5.774782 17 S 4.399481 3.581497 3.581640 4.855030 5.862995 18 H 2.703228 1.079981 4.020740 5.614243 5.937792 19 H 4.664382 4.020743 1.079984 2.439271 4.766567 11 12 13 14 15 11 H 0.000000 12 H 2.493094 0.000000 13 H 5.562251 3.719246 0.000000 14 H 6.004530 4.926082 2.081255 0.000000 15 O 7.002777 5.676889 3.395393 3.394170 0.000000 16 O 5.775485 5.181386 4.752345 4.751216 2.631657 17 S 5.862746 4.854489 3.531230 3.531161 1.406216 18 H 4.766572 2.439278 1.799491 3.722082 4.358900 19 H 5.937789 5.614244 3.722072 1.799488 4.356981 16 17 18 19 16 O 0.000000 17 S 1.404939 0.000000 18 H 5.034519 4.145572 0.000000 19 H 5.032380 4.145869 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): 1.4293543 0.5755908 0.5508694 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0328631799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.131178911028E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.44D-08 Max=2.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.90D-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 -0.000109065 0.000003531 -0.000133219 2 6 -0.000108883 -0.000003368 -0.000132869 3 6 -0.000058030 0.000004966 -0.000061759 4 6 -0.000000589 -0.000003082 0.000000192 5 6 -0.000000635 0.000003125 0.000000099 6 6 -0.000058253 -0.000004930 -0.000062000 7 6 -0.000159203 -0.000004424 -0.000190610 8 6 -0.000158327 0.000004451 -0.000189702 9 1 -0.000005021 0.000000529 -0.000005682 10 1 0.000005405 0.000000713 0.000002911 11 1 0.000005400 -0.000000710 0.000002903 12 1 -0.000005052 -0.000000529 -0.000005712 13 1 -0.000017908 0.000000083 -0.000018959 14 1 -0.000017813 -0.000000075 -0.000018878 15 8 -0.000077976 -0.000002398 0.000058975 16 8 0.000485530 -0.000003214 0.000254763 17 16 0.000307032 0.000005330 0.000532683 18 1 -0.000013361 -0.000000311 -0.000016626 19 1 -0.000013251 0.000000310 -0.000016509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532683 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 = 0.012378282 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.94772 # 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 -0.917597 0.744186 -0.982034 2 6 0 -0.917372 -0.743777 -0.982111 3 6 0 -1.953347 -1.416384 -0.179159 4 6 0 -2.868785 -0.729325 0.530445 5 6 0 -2.868937 0.728982 0.530609 6 6 0 -1.953670 1.416394 -0.178875 7 6 0 -0.022358 1.470736 -1.671891 8 6 0 -0.021808 -1.469986 -1.671904 9 1 0 -1.942700 -2.506507 -0.190242 10 1 0 -3.633409 -1.229297 1.123454 11 1 0 -3.633648 1.228658 1.123754 12 1 0 -1.943264 2.506519 -0.189723 13 1 0 0.759889 1.040929 -2.282078 14 1 0 0.760420 -1.039894 -2.281917 15 8 0 3.149891 -0.000911 -0.086805 16 8 0 1.915774 -0.001704 2.237122 17 16 0 2.095510 0.000962 0.843673 18 1 0 -0.014377 2.550622 -1.682389 19 1 0 -0.013494 -2.549872 -1.682505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526944 1.473220 0.000000 4 C 2.875058 2.469018 1.346705 0.000000 5 C 2.469017 2.875056 2.438169 1.458307 0.000000 6 C 1.473219 2.526943 2.832778 2.438171 1.346705 7 C 1.343589 2.486144 3.780533 4.218140 3.674808 8 C 2.486145 1.343588 2.441722 3.674806 4.218135 9 H 3.499253 2.187595 1.090231 2.129647 3.441791 10 H 3.962745 3.470733 2.134106 1.089165 2.184202 11 H 3.470733 3.962742 3.393706 2.184200 1.089166 12 H 2.187594 3.499251 3.922930 3.441790 2.129645 13 H 2.142926 2.772778 4.221647 4.920504 4.601836 14 H 2.772793 2.142935 3.453675 4.601844 4.920514 15 O 4.230966 4.230373 5.296710 6.093936 6.094279 16 O 4.352851 4.352109 4.775963 5.131684 5.132207 17 S 3.600612 3.600775 4.410022 5.027490 5.027301 18 H 2.137643 3.486955 4.664380 4.878764 4.045275 19 H 3.486959 2.137645 2.703308 4.045272 4.878761 6 7 8 9 10 6 C 0.000000 7 C 2.441724 0.000000 8 C 3.780531 2.940722 0.000000 9 H 3.922932 4.658483 2.638092 0.000000 10 H 3.393709 5.305075 4.573360 2.493101 0.000000 11 H 2.134107 4.573363 5.305071 4.305502 2.457956 12 H 1.090229 2.638095 4.658481 5.013026 4.305502 13 H 3.453671 1.081190 2.699640 4.925858 6.004385 14 H 4.221661 2.699655 1.081192 3.719264 5.562208 15 O 5.297506 3.839454 3.838020 5.676548 6.999059 16 O 4.777096 4.604869 4.603320 5.201342 5.791431 17 S 4.409639 3.601897 3.602062 4.864517 5.866202 18 H 2.703311 1.079967 4.020629 5.614222 5.937840 19 H 4.664381 4.020632 1.079970 2.439379 4.766666 11 12 13 14 15 11 H 0.000000 12 H 2.493101 0.000000 13 H 5.562203 3.719266 0.000000 14 H 6.004396 4.925873 2.080823 0.000000 15 O 6.999550 5.677855 3.408338 3.406989 0.000000 16 O 5.792190 5.203166 4.779783 4.778535 2.631289 17 S 5.865913 4.863890 3.554678 3.554597 1.406241 18 H 4.766671 2.439386 1.799524 3.721767 4.366784 19 H 5.937836 5.614223 3.721756 1.799520 4.364685 16 17 18 19 16 O 0.000000 17 S 1.404995 0.000000 18 H 5.059883 4.163338 0.000000 19 H 5.057540 4.163680 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): 1.4232632 0.5735828 0.5481215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7846884380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.131707658780E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.43D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.20D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101959 0.000003336 -0.000123808 2 6 -0.000101757 -0.000003171 -0.000123417 3 6 -0.000055347 0.000004670 -0.000058800 4 6 -0.000002597 -0.000002904 -0.000002685 5 6 -0.000002652 0.000002953 -0.000002789 6 6 -0.000055590 -0.000004631 -0.000059057 7 6 -0.000147946 -0.000004114 -0.000175842 8 6 -0.000147009 0.000004136 -0.000174880 9 1 -0.000004778 0.000000498 -0.000005389 10 1 0.000004809 0.000000669 0.000002348 11 1 0.000004806 -0.000000665 0.000002339 12 1 -0.000004812 -0.000000496 -0.000005421 13 1 -0.000016624 0.000000099 -0.000017422 14 1 -0.000016522 -0.000000094 -0.000017333 15 8 -0.000084389 -0.000002518 0.000054801 16 8 0.000465958 -0.000003397 0.000233221 17 16 0.000291115 0.000005631 0.000504671 18 1 -0.000012411 -0.000000289 -0.000015331 19 1 -0.000012295 0.000000289 -0.000015208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504671 RMS 0.000117933 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 = 0.013661398 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.19203 # 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 -0.922832 0.744175 -0.988318 2 6 0 -0.922592 -0.743761 -0.988377 3 6 0 -1.956108 -1.416373 -0.182260 4 6 0 -2.869185 -0.729324 0.530391 5 6 0 -2.869342 0.728981 0.530550 6 6 0 -1.956445 1.416386 -0.181990 7 6 0 -0.029742 1.470693 -1.680971 8 6 0 -0.029145 -1.469938 -1.680927 9 1 0 -1.945641 -2.506493 -0.193576 10 1 0 -3.631927 -1.229291 1.125812 11 1 0 -3.632171 1.228652 1.126108 12 1 0 -1.946226 2.506509 -0.193080 13 1 0 0.750882 1.040725 -2.293120 14 1 0 0.751468 -1.039684 -2.292893 15 8 0 3.147607 -0.001016 -0.085970 16 8 0 1.933476 -0.001847 2.248059 17 16 0 2.100751 0.001080 0.853003 18 1 0 -0.021809 2.550564 -1.691675 19 1 0 -0.020857 -2.549809 -1.691707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526926 1.473223 0.000000 4 C 2.875059 2.469026 1.346706 0.000000 5 C 2.469026 2.875056 2.438163 1.458305 0.000000 6 C 1.473223 2.526924 2.832759 2.438166 1.346707 7 C 1.343580 2.486096 3.780499 4.218131 3.674818 8 C 2.486097 1.343579 2.441733 3.674815 4.218127 9 H 3.499228 2.187593 1.090229 2.129646 3.441784 10 H 3.962739 3.470739 2.134109 1.089159 2.184194 11 H 3.470739 3.962737 3.393696 2.184192 1.089160 12 H 2.187592 3.499225 3.922909 3.441784 2.129645 13 H 2.142842 2.772591 4.221475 4.920383 4.601773 14 H 2.772607 2.142851 3.453641 4.601781 4.920394 15 O 4.235330 4.234682 5.297209 6.091972 6.092345 16 O 4.380545 4.379735 4.799604 5.152199 5.152767 17 S 3.617279 3.617467 4.420299 5.033670 5.033452 18 H 2.137661 3.486920 4.664379 4.878810 4.045354 19 H 3.486924 2.137664 2.703388 4.045351 4.878807 6 7 8 9 10 6 C 0.000000 7 C 2.441736 0.000000 8 C 3.780497 2.940631 0.000000 9 H 3.922911 4.658436 2.638109 0.000000 10 H 3.393699 5.305061 4.573372 2.493109 0.000000 11 H 2.134110 4.573376 5.305057 4.305492 2.457943 12 H 1.090227 2.638113 4.658434 5.013002 4.305492 13 H 3.453637 1.081191 2.699379 4.925655 6.004255 14 H 4.221491 2.699395 1.081193 3.719283 5.562163 15 O 5.298075 3.847792 3.846216 5.677163 6.995653 16 O 4.800834 4.632480 4.630778 5.223254 5.808594 17 S 4.419857 3.622125 3.622313 4.874068 5.869568 18 H 2.703391 1.079953 4.020522 5.614201 5.937885 19 H 4.664380 4.020526 1.079957 2.439481 4.766761 11 12 13 14 15 11 H 0.000000 12 H 2.493108 0.000000 13 H 5.562157 3.719285 0.000000 14 H 6.004266 4.925672 2.080409 0.000000 15 O 6.996185 5.678581 3.420676 3.419185 0.000000 16 O 5.809417 5.225236 4.807056 4.805673 2.630933 17 S 5.869234 4.873344 3.577862 3.577767 1.406266 18 H 4.766767 2.439489 1.799556 3.721464 4.374248 19 H 5.937882 5.614203 3.721452 1.799552 4.371946 16 17 18 19 16 O 0.000000 17 S 1.405052 0.000000 18 H 5.085218 4.180971 0.000000 19 H 5.082646 4.181364 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): 1.4173951 0.5715542 0.5453950 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5400600823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.132204972989E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.42D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.55D-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 -0.000094962 0.000003131 -0.000114552 2 6 -0.000094747 -0.000002956 -0.000114132 3 6 -0.000052696 0.000004352 -0.000055852 4 6 -0.000004655 -0.000002704 -0.000005416 5 6 -0.000004714 0.000002758 -0.000005531 6 6 -0.000052958 -0.000004313 -0.000056129 7 6 -0.000136812 -0.000003792 -0.000161383 8 6 -0.000135809 0.000003805 -0.000160358 9 1 -0.000004541 0.000000464 -0.000005101 10 1 0.000004206 0.000000621 0.000001816 11 1 0.000004202 -0.000000617 0.000001805 12 1 -0.000004578 -0.000000463 -0.000005135 13 1 -0.000015341 0.000000110 -0.000015926 14 1 -0.000015232 -0.000000104 -0.000015833 15 8 -0.000090658 -0.000002644 0.000051074 16 8 0.000446407 -0.000003593 0.000211680 17 16 0.000275717 0.000005948 0.000476979 18 1 -0.000011476 -0.000000268 -0.000014068 19 1 -0.000011352 0.000000265 -0.000013936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476979 RMS 0.000111243 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 = 0.015175481 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.43634 # 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 -0.928019 0.744164 -0.994501 2 6 0 -0.927761 -0.743746 -0.994539 3 6 0 -1.958912 -1.416362 -0.185395 4 6 0 -2.869713 -0.729322 0.530173 5 6 0 -2.869875 0.728981 0.530326 6 6 0 -1.959263 1.416378 -0.185142 7 6 0 -0.037002 1.470653 -1.689832 8 6 0 -0.036352 -1.469892 -1.689724 9 1 0 -1.948619 -2.506479 -0.196937 10 1 0 -3.630644 -1.229284 1.127899 11 1 0 -3.630893 1.228646 1.128191 12 1 0 -1.949228 2.506498 -0.196467 13 1 0 0.742063 1.040528 -2.303858 14 1 0 0.742712 -1.039482 -2.303558 15 8 0 3.144990 -0.001133 -0.085332 16 8 0 1.951515 -0.002008 2.258940 17 16 0 2.105980 0.001213 0.862352 18 1 0 -0.029116 2.550508 -1.700735 19 1 0 -0.028085 -2.549748 -1.700671 --------------------------------------------------------------------- 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 2.875059 2.469035 1.346708 0.000000 5 C 2.469035 2.875056 2.438157 1.458303 0.000000 6 C 1.473227 2.526906 2.832740 2.438160 1.346708 7 C 1.343571 2.486050 3.780466 4.218123 3.674826 8 C 2.486050 1.343570 2.441743 3.674823 4.218118 9 H 3.499202 2.187590 1.090227 2.129646 3.441777 10 H 3.962734 3.470745 2.134111 1.089153 2.184186 11 H 3.470745 3.962730 3.393685 2.184183 1.089153 12 H 2.187589 3.499199 3.922887 3.441777 2.129644 13 H 2.142761 2.772411 4.221310 4.920268 4.601713 14 H 2.772429 2.142771 3.453609 4.601722 4.920279 15 O 4.239276 4.238565 5.297424 6.089808 6.090214 16 O 4.408329 4.407441 4.823548 5.173187 5.173805 17 S 3.633873 3.634088 4.430648 5.039995 5.039744 18 H 2.137679 3.486887 4.664378 4.878855 4.045429 19 H 3.486891 2.137682 2.703464 4.045426 4.878851 6 7 8 9 10 6 C 0.000000 7 C 2.441746 0.000000 8 C 3.780464 2.940544 0.000000 9 H 3.922890 4.658390 2.638124 0.000000 10 H 3.393688 5.305048 4.573383 2.493116 0.000000 11 H 2.134112 4.573388 5.305043 4.305481 2.457930 12 H 1.090225 2.638129 4.658389 5.012977 4.305481 13 H 3.453605 1.081193 2.699129 4.925460 6.004130 14 H 4.221327 2.699146 1.081195 3.719300 5.562118 15 O 5.298368 3.855599 3.853863 5.677506 6.992103 16 O 4.824888 4.660014 4.658138 5.245451 5.826316 17 S 4.430140 3.642152 3.642366 4.883686 5.873116 18 H 2.703468 1.079939 4.020421 5.614180 5.937929 19 H 4.664379 4.020425 1.079943 2.439579 4.766851 11 12 13 14 15 11 H 0.000000 12 H 2.493115 0.000000 13 H 5.562112 3.719303 0.000000 14 H 6.004142 4.925479 2.080011 0.000000 15 O 6.992681 5.679051 3.432342 3.430690 0.000000 16 O 5.827210 5.247611 4.834127 4.832592 2.630589 17 S 5.872731 4.882854 3.600741 3.600630 1.406291 18 H 4.766858 2.439587 1.799587 3.721175 4.381249 19 H 5.937924 5.614182 3.721162 1.799583 4.378717 16 17 18 19 16 O 0.000000 17 S 1.405107 0.000000 18 H 5.110505 4.198447 0.000000 19 H 5.107672 4.198896 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): 1.4117597 0.5695046 0.5426909 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2991835158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.132671503493E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.69D-09 Max=5.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088100 0.000002906 -0.000105487 2 6 -0.000087871 -0.000002724 -0.000105033 3 6 -0.000050104 0.000004011 -0.000052943 4 6 -0.000006749 -0.000002483 -0.000007988 5 6 -0.000006813 0.000002542 -0.000008114 6 6 -0.000050387 -0.000003971 -0.000053243 7 6 -0.000125849 -0.000003458 -0.000147286 8 6 -0.000124771 0.000003463 -0.000146192 9 1 -0.000004310 0.000000430 -0.000004815 10 1 0.000003596 0.000000570 0.000001316 11 1 0.000003592 -0.000000565 0.000001305 12 1 -0.000004350 -0.000000428 -0.000004852 13 1 -0.000014065 0.000000115 -0.000014475 14 1 -0.000013948 -0.000000110 -0.000014376 15 8 -0.000096746 -0.000002776 0.000047865 16 8 0.000426946 -0.000003803 0.000190176 17 16 0.000260912 0.000006284 0.000449679 18 1 -0.000010558 -0.000000245 -0.000012838 19 1 -0.000010425 0.000000242 -0.000012697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449679 RMS 0.000104715 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 13 Maximum DWI gradient std dev = 0.016965529 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.68065 # 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 -0.933151 0.744153 -1.000572 2 6 0 -0.932873 -0.743730 -1.000586 3 6 0 -1.961763 -1.416350 -0.188567 4 6 0 -2.870387 -0.729320 0.529776 5 6 0 -2.870554 0.728982 0.529923 6 6 0 -1.962131 1.416370 -0.188333 7 6 0 -0.044120 1.470615 -1.698453 8 6 0 -0.043408 -1.469848 -1.698271 9 1 0 -1.951641 -2.506465 -0.200326 10 1 0 -3.629587 -1.229277 1.129691 11 1 0 -3.629842 1.228640 1.129977 12 1 0 -1.952276 2.506487 -0.199887 13 1 0 0.733460 1.040341 -2.314259 14 1 0 0.734179 -1.039289 -2.313873 15 8 0 3.142014 -0.001264 -0.084909 16 8 0 1.969913 -0.002191 2.269753 17 16 0 2.111198 0.001364 0.871717 18 1 0 -0.036281 2.550455 -1.709545 19 1 0 -0.035158 -2.549690 -1.709372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526889 1.473231 0.000000 4 C 2.875060 2.469044 1.346709 0.000000 5 C 2.469043 2.875056 2.438150 1.458301 0.000000 6 C 1.473230 2.526887 2.832721 2.438154 1.346710 7 C 1.343563 2.486006 3.780434 4.218116 3.674834 8 C 2.486006 1.343562 2.441752 3.674831 4.218110 9 H 3.499176 2.187588 1.090225 2.129646 3.441770 10 H 3.962728 3.470750 2.134113 1.089147 2.184177 11 H 3.470750 3.962724 3.393673 2.184174 1.089147 12 H 2.187587 3.499173 3.922865 3.441770 2.129643 13 H 2.142684 2.772239 4.221152 4.920157 4.601655 14 H 2.772259 2.142695 3.453579 4.601665 4.920169 15 O 4.242765 4.241984 5.297335 6.087435 6.087878 16 O 4.436196 4.435219 4.847810 5.194684 5.195358 17 S 3.650378 3.650623 4.441072 5.046485 5.046197 18 H 2.137697 3.486855 4.664376 4.878897 4.045502 19 H 3.486860 2.137700 2.703538 4.045498 4.878893 6 7 8 9 10 6 C 0.000000 7 C 2.441756 0.000000 8 C 3.780432 2.940463 0.000000 9 H 3.922868 4.658346 2.638137 0.000000 10 H 3.393677 5.305034 4.573393 2.493123 0.000000 11 H 2.134114 4.573398 5.305028 4.305470 2.457916 12 H 1.090223 2.638142 4.658344 5.012953 4.305471 13 H 3.453573 1.081195 2.698891 4.925273 6.004010 14 H 4.221170 2.698909 1.081198 3.719317 5.562076 15 O 5.298366 3.862823 3.860906 5.677559 6.988409 16 O 4.849276 4.687446 4.685371 5.267947 5.844646 17 S 4.440491 3.661948 3.662189 4.893377 5.876874 18 H 2.703541 1.079926 4.020325 5.614160 5.937970 19 H 4.664378 4.020329 1.079931 2.439671 4.766938 11 12 13 14 15 11 H 0.000000 12 H 2.493122 0.000000 13 H 5.562070 3.719319 0.000000 14 H 6.004022 4.925293 2.079630 0.000000 15 O 6.989038 5.679246 3.443266 3.441431 0.000000 16 O 5.845622 5.270309 4.860952 4.859243 2.630258 17 S 5.876431 4.892423 3.623269 3.623137 1.406315 18 H 4.766945 2.439681 1.799618 3.720899 4.387742 19 H 5.937965 5.614162 3.720884 1.799614 4.384948 16 17 18 19 16 O 0.000000 17 S 1.405162 0.000000 18 H 5.135721 4.215738 0.000000 19 H 5.132592 4.216246 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): 1.4063687 0.5674337 0.5400107 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0622924956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.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) = -0.133108020174E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-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= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=2.54D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.75D-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 -0.000081394 0.000002667 -0.000096638 2 6 -0.000081150 -0.000002474 -0.000096150 3 6 -0.000047586 0.000003651 -0.000050075 4 6 -0.000008870 -0.000002253 -0.000010400 5 6 -0.000008939 0.000002319 -0.000010540 6 6 -0.000047893 -0.000003610 -0.000050399 7 6 -0.000115105 -0.000003115 -0.000133596 8 6 -0.000113944 0.000003112 -0.000132424 9 1 -0.000004088 0.000000392 -0.000004536 10 1 0.000002979 0.000000516 0.000000849 11 1 0.000002975 -0.000000510 0.000000837 12 1 -0.000004131 -0.000000391 -0.000004576 13 1 -0.000012801 0.000000115 -0.000013074 14 1 -0.000012675 -0.000000111 -0.000012968 15 8 -0.000102621 -0.000002916 0.000045236 16 8 0.000407639 -0.000004032 0.000168736 17 16 0.000246781 0.000006644 0.000422856 18 1 -0.000009660 -0.000000221 -0.000011643 19 1 -0.000009517 0.000000217 -0.000011493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422856 RMS 0.000098379 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 = 0.019089490 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.92496 # 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 -0.938220 0.744143 -1.006515 2 6 0 -0.937919 -0.743714 -1.006502 3 6 0 -1.964668 -1.416339 -0.191774 4 6 0 -2.871225 -0.729317 0.529186 5 6 0 -2.871400 0.728982 0.529324 6 6 0 -1.965056 1.416363 -0.191563 7 6 0 -0.051076 1.470580 -1.706804 8 6 0 -0.050294 -1.469806 -1.706538 9 1 0 -1.954710 -2.506451 -0.203743 10 1 0 -3.628788 -1.229269 1.131160 11 1 0 -3.629050 1.228634 1.131438 12 1 0 -1.955378 2.506477 -0.203339 13 1 0 0.725102 1.040161 -2.324281 14 1 0 0.725904 -1.039104 -2.323798 15 8 0 3.138654 -0.001413 -0.084717 16 8 0 1.988692 -0.002399 2.280485 17 16 0 2.116403 0.001535 0.881090 18 1 0 -0.043284 2.550406 -1.718080 19 1 0 -0.042055 -2.549634 -1.717781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526871 1.473234 0.000000 4 C 2.875060 2.469052 1.346710 0.000000 5 C 2.469051 2.875055 2.438144 1.458299 0.000000 6 C 1.473234 2.526869 2.832702 2.438148 1.346711 7 C 1.343555 2.485963 3.780403 4.218109 3.674842 8 C 2.485963 1.343554 2.441760 3.674838 4.218102 9 H 3.499151 2.187585 1.090224 2.129645 3.441763 10 H 3.962722 3.470755 2.134115 1.089140 2.184168 11 H 3.470755 3.962717 3.393661 2.184165 1.089140 12 H 2.187584 3.499147 3.922843 3.441763 2.129643 13 H 2.142610 2.772074 4.221000 4.920051 4.601600 14 H 2.772095 2.142622 3.453550 4.601611 4.920063 15 O 4.245759 4.244896 5.296921 6.084848 6.085333 16 O 4.464135 4.463057 4.872406 5.216728 5.217468 17 S 3.666776 3.667053 4.451578 5.053160 5.052830 18 H 2.137714 3.486824 4.664374 4.878938 4.045572 19 H 3.486829 2.137718 2.703608 4.045568 4.878934 6 7 8 9 10 6 C 0.000000 7 C 2.441765 0.000000 8 C 3.780401 2.940386 0.000000 9 H 3.922846 4.658304 2.638148 0.000000 10 H 3.393666 5.305021 4.573402 2.493130 0.000000 11 H 2.134116 4.573407 5.305014 4.305459 2.457903 12 H 1.090220 2.638154 4.658302 5.012928 4.305460 13 H 3.453544 1.081199 2.698663 4.925092 6.003894 14 H 4.221020 2.698684 1.081202 3.719332 5.562035 15 O 5.298052 3.869407 3.867282 5.677300 6.984573 16 O 4.874015 4.714742 4.712440 5.290754 5.863637 17 S 4.450913 3.681475 3.681744 4.903144 5.880870 18 H 2.703612 1.079913 4.020234 5.614140 5.938009 19 H 4.664376 4.020239 1.079918 2.439759 4.767020 11 12 13 14 15 11 H 0.000000 12 H 2.493129 0.000000 13 H 5.562028 3.719334 0.000000 14 H 6.003908 4.925115 2.079266 0.000000 15 O 6.985261 5.679150 3.453369 3.451325 0.000000 16 O 5.864705 5.293347 4.887480 4.885571 2.629942 17 S 5.880364 4.902053 3.645390 3.645233 1.406339 18 H 4.767028 2.439769 1.799648 3.720635 4.393675 19 H 5.938004 5.614142 3.720619 1.799644 4.390585 16 17 18 19 16 O 0.000000 17 S 1.405215 0.000000 18 H 5.160839 4.232809 0.000000 19 H 5.157370 4.233383 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): 1.4012355 0.5653410 0.5373558 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8296547655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.chk" B after Tr= -0.000367 0.000000 -0.000440 Rot= 1.000000 0.000001 -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) = -0.133515409156E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.64D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.78D-09 Max=5.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074878 0.000002409 -0.000088038 2 6 -0.000074621 -0.000002202 -0.000087513 3 6 -0.000045154 0.000003269 -0.000047266 4 6 -0.000011015 -0.000002007 -0.000012647 5 6 -0.000011089 0.000002080 -0.000012801 6 6 -0.000045489 -0.000003227 -0.000047617 7 6 -0.000104616 -0.000002763 -0.000120348 8 6 -0.000103363 0.000002751 -0.000119094 9 1 -0.000003873 0.000000353 -0.000004261 10 1 0.000002361 0.000000459 0.000000418 11 1 0.000002355 -0.000000453 0.000000404 12 1 -0.000003920 -0.000000352 -0.000004305 13 1 -0.000011554 0.000000111 -0.000011727 14 1 -0.000011418 -0.000000107 -0.000011612 15 8 -0.000108262 -0.000003064 0.000043245 16 8 0.000388541 -0.000004281 0.000147384 17 16 0.000233413 0.000007028 0.000396595 18 1 -0.000008786 -0.000000197 -0.000010489 19 1 -0.000008631 0.000000191 -0.000010327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396595 RMS 0.000092264 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 = 0.021613697 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.16926 # 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 -0.943217 0.744133 -1.012314 2 6 0 -0.942889 -0.743698 -1.012269 3 6 0 -1.967634 -1.416327 -0.195020 4 6 0 -2.872252 -0.729314 0.528383 5 6 0 -2.872435 0.728982 0.528513 6 6 0 -1.968045 1.416355 -0.194834 7 6 0 -0.057849 1.470548 -1.714856 8 6 0 -0.056985 -1.469767 -1.714491 9 1 0 -1.957834 -2.506437 -0.207189 10 1 0 -3.628281 -1.229261 1.132274 11 1 0 -3.628551 1.228628 1.132544 12 1 0 -1.958539 2.506466 -0.206827 13 1 0 0.717026 1.039990 -2.333879 14 1 0 0.717923 -1.038927 -2.333283 15 8 0 3.134883 -0.001582 -0.084775 16 8 0 2.007873 -0.002638 2.291117 17 16 0 2.121595 0.001730 0.890465 18 1 0 -0.050102 2.550359 -1.726309 19 1 0 -0.048751 -2.549581 -1.725863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526853 1.473237 0.000000 4 C 2.875060 2.469060 1.346712 0.000000 5 C 2.469060 2.875055 2.438137 1.458297 0.000000 6 C 1.473237 2.526851 2.832682 2.438141 1.346712 7 C 1.343548 2.485923 3.780374 4.218102 3.674849 8 C 2.485923 1.343547 2.441768 3.674845 4.218094 9 H 3.499125 2.187582 1.090222 2.129645 3.441756 10 H 3.962715 3.470759 2.134116 1.089133 2.184159 11 H 3.470759 3.962711 3.393649 2.184156 1.089134 12 H 2.187580 3.499122 3.922821 3.441756 2.129643 13 H 2.142539 2.771916 4.220854 4.919950 4.601547 14 H 2.771939 2.142553 3.453522 4.601559 4.919963 15 O 4.248214 4.247258 5.296162 6.082042 6.082574 16 O 4.492132 4.490938 4.897350 5.239361 5.240176 17 S 3.683043 3.683358 4.462170 5.060044 5.059668 18 H 2.137732 3.486794 4.664373 4.878978 4.045639 19 H 3.486800 2.137735 2.703675 4.045634 4.878973 6 7 8 9 10 6 C 0.000000 7 C 2.441772 0.000000 8 C 3.780371 2.940315 0.000000 9 H 3.922825 4.658263 2.638157 0.000000 10 H 3.393654 5.305008 4.573409 2.493137 0.000000 11 H 2.134117 4.573415 5.305000 4.305448 2.457889 12 H 1.090218 2.638163 4.658261 5.012903 4.305449 13 H 3.453515 1.081203 2.698447 4.924919 6.003783 14 H 4.220876 2.698470 1.081207 3.719346 5.561996 15 O 5.297408 3.875289 3.872927 5.676711 6.980601 16 O 4.899124 4.741866 4.739304 5.313885 5.883345 17 S 4.461412 3.700689 3.700988 4.912992 5.885142 18 H 2.703679 1.079900 4.020149 5.614121 5.938046 19 H 4.664375 4.020155 1.079906 2.439842 4.767099 11 12 13 14 15 11 H 0.000000 12 H 2.493135 0.000000 13 H 5.561988 3.719348 0.000000 14 H 6.003798 4.924944 2.078918 0.000000 15 O 6.981356 5.678746 3.462568 3.460284 0.000000 16 O 5.884521 5.316743 4.913649 4.911510 2.629642 17 S 5.884562 4.911746 3.667042 3.666854 1.406363 18 H 4.767107 2.439853 1.799678 3.720384 4.398996 19 H 5.938040 5.614123 3.720366 1.799673 4.395566 16 17 18 19 16 O 0.000000 17 S 1.405267 0.000000 18 H 5.185823 4.249622 0.000000 19 H 5.181964 4.250267 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): 1.3963760 0.5632260 0.5347280 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6015784974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_IRC_2.chk" B after Tr= -0.000364 0.000000 -0.000431 Rot= 1.000000 0.000001 -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) = -0.133894667072E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.72D-08 Max=2.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.78D-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 -0.000068587 0.000002132 -0.000079714 2 6 -0.000068302 -0.000001913 -0.000079145 3 6 -0.000042822 0.000002869 -0.000044525 4 6 -0.000013174 -0.000001747 -0.000014729 5 6 -0.000013256 0.000001827 -0.000014899 6 6 -0.000043183 -0.000002824 -0.000044907 7 6 -0.000094418 -0.000002401 -0.000107581 8 6 -0.000093069 0.000002384 -0.000106226 9 1 -0.000003668 0.000000311 -0.000003993 10 1 0.000001741 0.000000400 0.000000021 11 1 0.000001735 -0.000000392 0.000000007 12 1 -0.000003718 -0.000000310 -0.000004041 13 1 -0.000010328 0.000000103 -0.000010434 14 1 -0.000010181 -0.000000098 -0.000010311 15 8 -0.000113641 -0.000003227 0.000041948 16 8 0.000369710 -0.000004555 0.000126149 17 16 0.000220873 0.000007449 0.000370962 18 1 -0.000007939 -0.000000172 -0.000009378 19 1 -0.000007772 0.000000166 -0.000009204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370962 RMS 0.000086399 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 = 0.024613512 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.41356 # 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 -14.41356 2 -0.01735 -14.16926 3 -0.01731 -13.92496 4 -0.01727 -13.68065 5 -0.01722 -13.43634 6 -0.01717 -13.19203 7 -0.01712 -12.94772 8 -0.01706 -12.70341 9 -0.01700 -12.45910 10 -0.01694 -12.21479 11 -0.01688 -11.97047 12 -0.01681 -11.72616 13 -0.01673 -11.48184 14 -0.01666 -11.23753 15 -0.01658 -10.99321 16 -0.01650 -10.74889 17 -0.01641 -10.50458 18 -0.01632 -10.26026 19 -0.01623 -10.01595 20 -0.01614 -9.77163 21 -0.01604 -9.52731 22 -0.01593 -9.28300 23 -0.01583 -9.03868 24 -0.01572 -8.79436 25 -0.01560 -8.55005 26 -0.01548 -8.30573 27 -0.01536 -8.06142 28 -0.01523 -7.81710 29 -0.01510 -7.57279 30 -0.01495 -7.32847 31 -0.01480 -7.08416 32 -0.01464 -6.83985 33 -0.01447 -6.59553 34 -0.01429 -6.35122 35 -0.01409 -6.10690 36 -0.01388 -5.86259 37 -0.01366 -5.61827 38 -0.01341 -5.37396 39 -0.01315 -5.12965 40 -0.01286 -4.88535 41 -0.01255 -4.64106 42 -0.01221 -4.39677 43 -0.01184 -4.15250 44 -0.01143 -3.90823 45 -0.01098 -3.66397 46 -0.01049 -3.41971 47 -0.00995 -3.17546 48 -0.00935 -2.93121 49 -0.00869 -2.68695 50 -0.00797 -2.44270 51 -0.00718 -2.19844 52 -0.00634 -1.95417 53 -0.00543 -1.70989 54 -0.00448 -1.46561 55 -0.00351 -1.22132 56 -0.00254 -0.97704 57 -0.00162 -0.73276 58 -0.00082 -0.48849 59 -0.00023 -0.24426 60 0.00000 0.00000 61 -0.00030 0.24427 62 -0.00137 0.48850 63 -0.00340 0.73278 64 -0.00647 0.97706 65 -0.01052 1.22135 66 -0.01536 1.46564 67 -0.02077 1.70992 68 -0.02655 1.95421 69 -0.03252 2.19849 70 -0.03854 2.44277 71 -0.04448 2.68706 72 -0.05024 2.93134 73 -0.05572 3.17562 74 -0.06083 3.41989 75 -0.06549 3.66414 76 -0.06964 3.90836 77 -0.07325 4.15251 78 -0.07631 4.39654 79 -0.07884 4.64042 80 -0.08093 4.88420 81 -0.08267 5.12805 82 -0.08415 5.37204 83 -0.08540 5.61610 84 -0.08648 5.86015 85 -0.08741 6.10414 86 -0.08822 6.34810 87 -0.08895 6.59208 88 -0.08963 6.83614 89 -0.09026 7.08029 90 -0.09087 7.32451 91 -0.09145 7.56878 92 -0.09202 7.81307 93 -0.09257 8.05737 94 -0.09310 8.30167 95 -0.09362 8.54599 96 -0.09413 8.79030 97 -0.09462 9.03461 98 -0.09510 9.27893 99 -0.09556 9.52324 100 -0.09601 9.76756 101 -0.09645 10.01187 102 -0.09687 10.25619 103 -0.09729 10.50050 104 -0.09768 10.74482 105 -0.09807 10.98913 106 -0.09845 11.23345 107 -0.09881 11.47776 108 -0.09916 11.72208 109 -0.09950 11.96639 110 -0.09983 12.21071 111 -0.10014 12.45502 112 -0.10045 12.69934 113 -0.10075 12.94366 114 -0.10103 13.18797 115 -0.10130 13.43229 116 -0.10157 13.67660 117 -0.10182 13.92092 118 -0.10207 14.16523 119 -0.10230 14.40955 120 -0.10253 14.65387 121 -0.10274 14.89818 122 -0.10295 15.14250 123 -0.10315 15.38681 124 -0.10333 15.63113 125 -0.10351 15.87544 126 -0.10369 16.11976 127 -0.10385 16.36407 128 -0.10401 16.60839 129 -0.10415 16.85270 130 -0.10429 17.09702 131 -0.10443 17.34133 132 -0.10455 17.58565 133 -0.10467 17.82996 134 -0.10478 18.07428 135 -0.10488 18.31860 136 -0.10498 18.56291 137 -0.10507 18.80723 138 -0.10515 19.05154 139 -0.10523 19.29586 140 -0.10530 19.54018 141 -0.10536 19.78449 142 -0.10541 20.02881 143 -0.10547 20.27313 144 -0.10551 20.51745 145 -0.10555 20.76177 -------------------------------------------------------------------------- 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 -0.943217 0.744133 -1.012314 2 6 0 -0.942889 -0.743698 -1.012269 3 6 0 -1.967634 -1.416327 -0.195020 4 6 0 -2.872252 -0.729314 0.528383 5 6 0 -2.872435 0.728982 0.528513 6 6 0 -1.968045 1.416355 -0.194834 7 6 0 -0.057849 1.470548 -1.714856 8 6 0 -0.056985 -1.469767 -1.714491 9 1 0 -1.957834 -2.506437 -0.207189 10 1 0 -3.628281 -1.229261 1.132274 11 1 0 -3.628551 1.228628 1.132544 12 1 0 -1.958539 2.506466 -0.206827 13 1 0 0.717026 1.039990 -2.333879 14 1 0 0.717923 -1.038927 -2.333283 15 8 0 3.134883 -0.001582 -0.084775 16 8 0 2.007873 -0.002638 2.291117 17 16 0 2.121595 0.001730 0.890465 18 1 0 -0.050102 2.550359 -1.726309 19 1 0 -0.048751 -2.549581 -1.725863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526853 1.473237 0.000000 4 C 2.875060 2.469060 1.346712 0.000000 5 C 2.469060 2.875055 2.438137 1.458297 0.000000 6 C 1.473237 2.526851 2.832682 2.438141 1.346712 7 C 1.343548 2.485923 3.780374 4.218102 3.674849 8 C 2.485923 1.343547 2.441768 3.674845 4.218094 9 H 3.499125 2.187582 1.090222 2.129645 3.441756 10 H 3.962715 3.470759 2.134116 1.089133 2.184159 11 H 3.470759 3.962711 3.393649 2.184156 1.089134 12 H 2.187580 3.499122 3.922821 3.441756 2.129643 13 H 2.142539 2.771916 4.220854 4.919950 4.601547 14 H 2.771939 2.142553 3.453522 4.601559 4.919963 15 O 4.248214 4.247258 5.296162 6.082042 6.082574 16 O 4.492132 4.490938 4.897350 5.239361 5.240176 17 S 3.683043 3.683358 4.462170 5.060044 5.059668 18 H 2.137732 3.486794 4.664373 4.878978 4.045639 19 H 3.486800 2.137735 2.703675 4.045634 4.878973 6 7 8 9 10 6 C 0.000000 7 C 2.441772 0.000000 8 C 3.780371 2.940315 0.000000 9 H 3.922825 4.658263 2.638157 0.000000 10 H 3.393654 5.305008 4.573409 2.493137 0.000000 11 H 2.134117 4.573415 5.305000 4.305448 2.457889 12 H 1.090218 2.638163 4.658261 5.012903 4.305449 13 H 3.453515 1.081203 2.698447 4.924919 6.003783 14 H 4.220876 2.698470 1.081207 3.719346 5.561996 15 O 5.297408 3.875289 3.872927 5.676711 6.980601 16 O 4.899124 4.741866 4.739304 5.313885 5.883345 17 S 4.461412 3.700689 3.700988 4.912992 5.885142 18 H 2.703679 1.079900 4.020149 5.614121 5.938046 19 H 4.664375 4.020155 1.079906 2.439842 4.767099 11 12 13 14 15 11 H 0.000000 12 H 2.493135 0.000000 13 H 5.561988 3.719348 0.000000 14 H 6.003798 4.924944 2.078918 0.000000 15 O 6.981356 5.678746 3.462568 3.460284 0.000000 16 O 5.884521 5.316743 4.913649 4.911510 2.629642 17 S 5.884562 4.911746 3.667042 3.666854 1.406363 18 H 4.767107 2.439853 1.799678 3.720384 4.398996 19 H 5.938040 5.614123 3.720366 1.799673 4.395566 16 17 18 19 16 O 0.000000 17 S 1.405267 0.000000 18 H 5.185823 4.249622 0.000000 19 H 5.181964 4.250267 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): 1.3963760 0.5632260 0.5347280 ********************************************************************** 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 3.946300 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946411 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174278 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133070 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.132992 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174379 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 O 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 S 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 4.369126 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.369031 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847561 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851636 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851647 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847570 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 O 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 S 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 0.836011 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836001 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.576386 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.567730 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.856726 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841581 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 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.841563 Mulliken charges: 1 1 C 0.053700 2 C 0.053589 3 C -0.174278 4 C -0.133070 5 C -0.132992 6 C -0.174379 7 C -0.369126 8 C -0.369031 9 H 0.152439 10 H 0.148364 11 H 0.148353 12 H 0.152430 13 H 0.163989 14 H 0.163999 15 O -0.576386 16 O -0.567730 17 S 1.143274 18 H 0.158419 19 H 0.158437 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053700 2 C 0.053589 3 C -0.021840 4 C 0.015294 5 C 0.015361 6 C -0.021950 7 C -0.046717 8 C -0.046596 15 O -0.576386 16 O -0.567730 17 S 1.143274 APT charges: 1 1 C 0.053700 2 C 0.053589 3 C -0.174278 4 C -0.133070 5 C -0.132992 6 C -0.174379 7 C -0.369126 8 C -0.369031 9 H 0.152439 10 H 0.148364 11 H 0.148353 12 H 0.152430 13 H 0.163989 14 H 0.163999 15 O -0.576386 16 O -0.567730 17 S 1.143274 18 H 0.158419 19 H 0.158437 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053700 2 C 0.053589 3 C -0.021840 4 C 0.015294 5 C 0.015361 6 C -0.021950 7 C -0.046717 8 C -0.046596 15 O -0.576386 16 O -0.567730 17 S 1.143274 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4964 Y= 0.0166 Z= -0.6505 Tot= 2.5798 N-N= 3.206015784974D+02 E-N=-5.697958801272D+02 KE=-3.403485800122D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.165 -0.020 70.631 -51.869 -0.038 77.914 This type of calculation cannot be archived. ... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 7 minutes 10.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 11:40:51 2017.