Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4344. 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 20-Jan-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=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=200,44=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=200,44=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 -1.80164 -1.41359 -0.05917 C -2.85291 -0.72418 0.44616 C -2.85295 0.7238 0.44661 C -1.80174 1.41357 -0.05835 H -1.78386 -2.50333 -0.05963 H -3.71969 -1.23217 0.86772 H -3.71974 1.23148 0.86853 H -1.78402 2.50332 -0.05815 C -0.65612 0.73012 -0.64501 C 0.48503 1.41355 -0.99051 H 1.17734 1.09281 -1.76316 H 0.60141 2.46585 -0.75775 C -0.65601 -0.72972 -0.64533 C 0.48527 -1.41289 -0.99097 H 1.17773 -1.09187 -1.76336 H 0.60162 -2.46532 -0.75872 S 1.81086 0.00022 0.37042 O 1.42194 -0.00099 1.7402 O 3.12581 -0.00005 -0.18054 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= 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 -1.801639 -1.413587 -0.059168 2 6 0 -2.852910 -0.724180 0.446157 3 6 0 -2.852952 0.723799 0.446607 4 6 0 -1.801744 1.413571 -0.058352 5 1 0 -1.783855 -2.503334 -0.059630 6 1 0 -3.719693 -1.232172 0.867720 7 1 0 -3.719738 1.231481 0.868534 8 1 0 -1.784015 2.503318 -0.058149 9 6 0 -0.656121 0.730120 -0.645006 10 6 0 0.485027 1.413550 -0.990508 11 1 0 1.177337 1.092809 -1.763159 12 1 0 0.601410 2.465852 -0.757748 13 6 0 -0.656006 -0.729719 -0.645329 14 6 0 0.485271 -1.412890 -0.990968 15 1 0 1.177728 -1.091871 -1.763362 16 1 0 0.601617 -2.465315 -0.758717 17 16 0 1.810855 0.000218 0.370415 18 8 0 1.421936 -0.000986 1.740203 19 8 0 3.125809 -0.000045 -0.180543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354919 0.000000 3 C 2.435054 1.447979 0.000000 4 C 2.827158 2.435048 1.354920 0.000000 5 H 1.089892 2.136373 3.437096 3.916946 0.000000 6 H 2.137981 1.089534 2.180458 3.396483 2.494654 7 H 3.396486 2.180459 1.089533 2.137984 4.307897 8 H 3.916945 3.437092 2.136374 1.089891 5.006652 9 C 2.500179 2.851580 2.453105 1.457299 3.474144 10 C 3.753524 4.216126 3.699076 2.469461 4.621292 11 H 4.249695 4.942208 4.611124 3.447344 4.960132 12 H 4.616569 4.853660 4.051893 2.715069 5.556048 13 C 1.457304 2.453112 2.851598 2.500190 2.181925 14 C 2.469455 3.699068 4.216135 3.753544 2.684286 15 H 3.447377 4.611205 4.942368 4.249888 3.696742 16 H 2.714984 4.051793 4.853586 4.616537 2.486090 17 S 3.903012 4.720296 4.720219 3.902855 4.401665 18 O 3.952798 4.524585 4.524751 3.953212 4.447273 19 O 5.127629 6.054932 6.054986 5.127769 5.512339 6 7 8 9 10 6 H 0.000000 7 H 2.463653 0.000000 8 H 4.307896 2.494661 0.000000 9 C 3.940102 3.453681 2.181921 0.000000 10 C 5.304010 4.601004 2.684295 1.374288 0.000000 11 H 6.025609 5.561149 3.696782 2.177930 1.085890 12 H 5.915189 4.779203 2.486181 2.146360 1.084003 13 C 3.453687 3.940119 3.474149 1.459839 2.452490 14 C 4.600989 5.304012 4.621309 2.452541 2.826440 15 H 5.561206 6.025779 4.960348 2.816624 2.711876 16 H 4.779086 5.915096 5.556019 3.435934 3.887533 17 S 5.687975 5.687846 4.401394 2.765829 2.368003 18 O 5.358488 5.358693 4.447891 3.246854 3.214886 19 O 7.034052 7.034112 5.512547 3.879673 3.102906 11 12 13 14 15 11 H 0.000000 12 H 1.796605 0.000000 13 C 2.816434 3.435900 0.000000 14 C 2.711782 3.887482 1.374301 0.000000 15 H 2.184680 3.741764 2.178011 1.085883 0.000000 16 H 3.741738 4.931167 2.146338 1.084009 1.796542 17 S 2.479362 2.968983 2.765854 2.367997 2.479216 18 O 3.678282 3.605317 3.246484 3.214049 3.677586 19 O 2.737800 3.575808 3.879507 3.102477 2.737228 16 17 18 19 16 H 0.000000 17 S 2.969183 0.000000 18 O 3.604226 1.423931 0.000000 19 O 3.575386 1.425713 2.567577 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0053816 0.7010960 0.6546029 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7106989701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.400176035470E-02 A.U. after 22 cycles NFock= 21 Conv=0.40D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.71D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.29D-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=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.99D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.04D-08 Max=7.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32946 -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 0.30212 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172235 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125453 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.125576 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172101 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.844503 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849778 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849769 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844526 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.948976 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.412470 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.824312 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834135 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.948604 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412813 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824283 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834097 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659577 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643913 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.672879 Mulliken charges: 1 1 C -0.172235 2 C -0.125453 3 C -0.125576 4 C -0.172101 5 H 0.155497 6 H 0.150222 7 H 0.150231 8 H 0.155474 9 C 0.051024 10 C -0.412470 11 H 0.175688 12 H 0.165865 13 C 0.051396 14 C -0.412813 15 H 0.175717 16 H 0.165903 17 S 1.340423 18 O -0.643913 19 O -0.672879 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016738 2 C 0.024770 3 C 0.024654 4 C -0.016627 9 C 0.051024 10 C -0.070917 13 C 0.051396 14 C -0.071192 17 S 1.340423 18 O -0.643913 19 O -0.672879 APT charges: 1 1 C -0.172235 2 C -0.125453 3 C -0.125576 4 C -0.172101 5 H 0.155497 6 H 0.150222 7 H 0.150231 8 H 0.155474 9 C 0.051024 10 C -0.412470 11 H 0.175688 12 H 0.165865 13 C 0.051396 14 C -0.412813 15 H 0.175717 16 H 0.165903 17 S 1.340423 18 O -0.643913 19 O -0.672879 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016738 2 C 0.024770 3 C 0.024654 4 C -0.016627 9 C 0.051024 10 C -0.070917 13 C 0.051396 14 C -0.071192 17 S 1.340423 18 O -0.643913 19 O -0.672879 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2223 Y= 0.0045 Z= -1.9529 Tot= 3.7679 N-N= 3.377106989701D+02 E-N=-6.035203487391D+02 KE=-3.434122990508D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.076 0.009 83.339 -27.278 -0.005 56.603 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005672 0.000002727 0.000007297 2 6 0.000006317 -0.000005355 -0.000003314 3 6 0.000006188 0.000006078 -0.000003332 4 6 -0.000006454 -0.000002661 0.000006442 5 1 -0.000000487 0.000000453 -0.000000183 6 1 0.000000155 -0.000000524 0.000000452 7 1 0.000000370 0.000000348 -0.000000047 8 1 -0.000001291 -0.000000289 -0.000001019 9 6 0.000003820 -0.000000806 -0.000003720 10 6 0.000001063 0.000001091 0.000004456 11 1 0.000001972 0.000000057 0.000000939 12 1 -0.000000735 0.000001349 -0.000001927 13 6 0.000011922 -0.000007164 -0.000009980 14 6 -0.000012424 0.000007442 -0.000002096 15 1 -0.000004667 0.000003409 -0.000002522 16 1 0.000003250 0.000002081 0.000004000 17 16 -0.000005684 -0.000033954 0.000002056 18 8 0.000001320 0.000014656 0.000002980 19 8 0.000001036 0.000011063 -0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033954 RMS 0.000006664 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 0.2443 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 -1.843973 -1.412903 -0.080646 2 6 0 -2.896853 -0.722989 0.425745 3 6 0 -2.896896 0.722618 0.426193 4 6 0 -1.844079 1.412897 -0.079831 5 1 0 -1.826465 -2.502518 -0.080957 6 1 0 -3.762789 -1.232574 0.847051 7 1 0 -3.762835 1.231892 0.847864 8 1 0 -1.826629 2.502512 -0.079480 9 6 0 -0.701807 0.727326 -0.663226 10 6 0 0.453798 1.404864 -0.998002 11 1 0 1.125543 1.095783 -1.794253 12 1 0 0.572071 2.455522 -0.757960 13 6 0 -0.701693 -0.726915 -0.663549 14 6 0 0.454039 -1.404195 -0.998464 15 1 0 1.125924 -1.094833 -1.794478 16 1 0 0.572281 -2.454977 -0.758922 17 16 0 1.759062 0.000212 0.341398 18 8 0 1.379441 -0.000969 1.716019 19 8 0 3.080258 -0.000033 -0.198959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356823 0.000000 3 C 2.434333 1.445607 0.000000 4 C 2.825800 2.434327 1.356823 0.000000 5 H 1.089755 2.137568 3.435771 3.915455 0.000000 6 H 2.138924 1.089505 2.179373 3.396922 2.494655 7 H 3.396926 2.179374 1.089504 2.138926 4.307906 8 H 3.915454 3.435766 2.137569 1.089754 5.005030 9 C 2.494899 2.847366 2.450565 1.454353 3.469262 10 C 3.749814 4.216832 3.704179 2.474539 4.616081 11 H 4.248292 4.941254 4.609734 3.443612 4.959587 12 H 4.610937 4.851549 4.054492 2.717482 5.549186 13 C 1.454358 2.450572 2.847384 2.494909 2.181121 14 C 2.474536 3.704172 4.216841 3.749833 2.692365 15 H 3.443643 4.609815 4.941416 4.248488 3.692470 16 H 2.717399 4.054393 4.851473 4.610902 2.493167 17 S 3.893183 4.712502 4.712431 3.893038 4.392954 18 O 3.951197 4.524689 4.524852 3.951605 4.445751 19 O 5.124280 6.052997 6.053049 5.124418 5.509291 6 7 8 9 10 6 H 0.000000 7 H 2.464467 0.000000 8 H 4.307905 2.494661 0.000000 9 C 3.935957 3.450779 2.181117 0.000000 10 C 5.304706 4.606206 2.692371 1.380781 0.000000 11 H 6.024411 5.558377 3.692513 2.180411 1.086641 12 H 5.913470 4.781982 2.493252 2.149047 1.084200 13 C 3.450784 3.935974 3.469268 1.454241 2.447755 14 C 4.606194 5.304707 4.616096 2.447805 2.809060 15 H 5.558432 6.024582 4.959807 2.817906 2.708250 16 H 4.781866 5.913374 5.549154 3.429214 3.869053 17 S 5.680342 5.680219 4.392701 2.755693 2.338964 18 O 5.358590 5.358791 4.446360 3.243889 3.193601 19 O 7.031399 7.031458 5.509496 3.879254 3.083909 11 12 13 14 15 11 H 0.000000 12 H 1.796976 0.000000 13 C 2.817714 3.429183 0.000000 14 C 2.708153 3.869004 1.380794 0.000000 15 H 2.190616 3.739805 2.180493 1.086634 0.000000 16 H 3.739774 4.910499 2.149024 1.084206 1.796911 17 S 2.482464 2.940422 2.755712 2.338947 2.482328 18 O 3.686372 3.578654 3.243526 3.192778 3.685702 19 O 2.750761 3.554326 3.879092 3.083489 2.750216 16 17 18 19 16 H 0.000000 17 S 2.940596 0.000000 18 O 3.577568 1.426077 0.000000 19 O 3.553907 1.427426 2.561233 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0208358 0.7029493 0.6560560 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0015582580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.082140 0.000009 -0.037858 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) = 0.369915598310E-02 A.U. after 17 cycles NFock= 16 Conv=0.32D-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=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=6.52D-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=2.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=9.74D-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=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=7.63D-08 Max=7.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.61D-08 Max=2.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.59D-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 0.000517913 0.000142496 -0.000485922 2 6 -0.000224763 0.000522129 -0.000005949 3 6 -0.000224993 -0.000521393 -0.000006346 4 6 0.000516802 -0.000141998 -0.000487059 5 1 0.000017790 0.000017120 -0.000015698 6 1 0.000015151 -0.000005165 -0.000004021 7 1 0.000015341 0.000004988 -0.000004541 8 1 0.000016923 -0.000016933 -0.000016609 9 6 -0.001044230 -0.000973568 0.000634938 10 6 0.003557397 -0.002003879 0.002779814 11 1 -0.000361520 0.000212310 -0.000126967 12 1 0.000220715 -0.000201457 0.000292590 13 6 -0.001036645 0.000965444 0.000628689 14 6 0.003543508 0.002012616 0.002772642 15 1 -0.000368520 -0.000208929 -0.000130765 16 1 0.000224772 0.000204950 0.000298636 17 16 -0.005036617 -0.000040188 -0.005394501 18 8 0.000317263 0.000018275 -0.001235789 19 8 -0.000666289 0.000013183 0.000506859 ------------------------------------------------------------------- Cartesian Forces: Max 0.005394501 RMS 0.001406608 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 = 0.000004810 at pt 43 Maximum DWI gradient std dev = 0.054949831 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 0.24424 # 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 -1.842502 -1.412146 -0.082338 2 6 0 -2.897461 -0.721373 0.425580 3 6 0 -2.897504 0.721003 0.426023 4 6 0 -1.842613 1.412140 -0.081538 5 1 0 -1.825483 -2.501595 -0.081894 6 1 0 -3.762120 -1.233022 0.846892 7 1 0 -3.762169 1.232343 0.847692 8 1 0 -1.825667 2.501590 -0.080456 9 6 0 -0.704768 0.724008 -0.660986 10 6 0 0.466921 1.396039 -0.985787 11 1 0 1.114777 1.101230 -1.807256 12 1 0 0.583927 2.445979 -0.741339 13 6 0 -0.704665 -0.723601 -0.661313 14 6 0 0.467150 -1.395340 -0.986282 15 1 0 1.115002 -1.100205 -1.807638 16 1 0 0.584253 -2.445362 -0.742217 17 16 0 1.751112 0.000144 0.332878 18 8 0 1.380475 -0.000906 1.712275 19 8 0 3.078251 0.000012 -0.197355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359443 0.000000 3 C 2.433471 1.442376 0.000000 4 C 2.824286 2.433465 1.359443 0.000000 5 H 1.089582 2.139124 3.433998 3.913773 0.000000 6 H 2.140207 1.089461 2.177821 3.397555 2.494490 7 H 3.397558 2.177821 1.089459 2.140209 4.307804 8 H 3.913772 3.433992 2.139122 1.089582 5.003185 9 C 2.488458 2.842121 2.447384 1.450509 3.463505 10 C 3.746405 4.218347 3.710557 2.480296 4.611256 11 H 4.247105 4.940191 4.607657 3.438157 4.960076 12 H 4.605102 4.849111 4.056924 2.718870 5.542437 13 C 1.450509 2.447385 2.842133 2.488464 2.180188 14 C 2.480300 3.710551 4.218342 3.746400 2.701460 15 H 3.438138 4.607671 4.940267 4.247209 3.686264 16 H 2.718844 4.056873 4.849049 4.605051 2.499204 17 S 3.883430 4.705147 4.705098 3.883341 4.384378 18 O 3.949659 4.524974 4.525118 3.950033 4.444171 19 O 5.120667 6.051246 6.051287 5.120783 5.506177 6 7 8 9 10 6 H 0.000000 7 H 2.465365 0.000000 8 H 4.307801 2.494491 0.000000 9 C 3.930784 3.447059 2.180190 0.000000 10 C 5.306172 4.612336 2.701449 1.389235 0.000000 11 H 6.023069 5.554327 3.686334 2.183340 1.086941 12 H 5.911484 4.783982 2.499200 2.152295 1.084352 13 C 3.447060 3.930794 3.463509 1.447609 2.443516 14 C 4.612331 5.306159 4.611247 2.443532 2.791379 15 H 5.554322 6.023152 4.960203 2.820306 2.706784 16 H 4.783931 5.911405 5.542380 3.422438 3.850903 17 S 5.672798 5.672708 4.384225 2.746469 2.310098 18 O 5.358477 5.358656 4.444740 3.241312 3.172629 19 O 7.028620 7.028664 5.506357 3.879479 3.064240 11 12 13 14 15 11 H 0.000000 12 H 1.796199 0.000000 13 C 2.820207 3.422442 0.000000 14 C 2.706711 3.850892 1.389241 0.000000 15 H 2.201435 3.740917 2.183365 1.086942 0.000000 16 H 3.740866 4.891341 2.152282 1.084355 1.796180 17 S 2.489476 2.915197 2.746465 2.310004 2.489420 18 O 3.697620 3.555553 3.240990 3.171880 3.697123 19 O 2.767615 3.535580 3.879347 3.063865 2.767280 16 17 18 19 16 H 0.000000 17 S 2.915114 0.000000 18 O 3.554415 1.428323 0.000000 19 O 3.535075 1.429141 2.555217 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360986 0.7046564 0.6574697 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2759283088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000057 0.000002 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) = 0.263399774542E-02 A.U. after 17 cycles NFock= 16 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=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.30D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=3.41D-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 0.001059017 0.000386373 -0.001118986 2 6 -0.000483684 0.001130309 -0.000034812 3 6 -0.000483966 -0.001130327 -0.000036928 4 6 0.001057684 -0.000385522 -0.001122024 5 1 0.000046170 0.000042755 -0.000038918 6 1 0.000036178 -0.000017581 -0.000003826 7 1 0.000036067 0.000017634 -0.000004059 8 1 0.000045863 -0.000042716 -0.000039511 9 6 -0.002108649 -0.001977825 0.001447809 10 6 0.008005528 -0.004966194 0.006708317 11 1 -0.000713192 0.000392773 -0.000448065 12 1 0.000537000 -0.000453838 0.000726625 13 6 -0.002110904 0.001977517 0.001447327 14 6 0.008005763 0.004970720 0.006702191 15 1 -0.000715939 -0.000392823 -0.000448288 16 1 0.000537557 0.000454402 0.000726247 17 16 -0.011928607 -0.000036914 -0.012773535 18 8 0.000750974 0.000018760 -0.002867597 19 8 -0.001572860 0.000012498 0.001178033 ------------------------------------------------------------------- Cartesian Forces: Max 0.012773535 RMS 0.003293694 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 = 0.000005559 at pt 69 Maximum DWI gradient std dev = 0.025439521 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 = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 0.48845 # 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 -1.840855 -1.411413 -0.084239 2 6 0 -2.898219 -0.719495 0.425476 3 6 0 -2.898263 0.719124 0.425916 4 6 0 -1.840967 1.411409 -0.083444 5 1 0 -1.824534 -2.500685 -0.082670 6 1 0 -3.761361 -1.233487 0.846902 7 1 0 -3.761412 1.232808 0.847698 8 1 0 -1.824723 2.500680 -0.081242 9 6 0 -0.708170 0.720647 -0.658494 10 6 0 0.480463 1.387276 -0.973823 11 1 0 1.102704 1.108013 -1.820517 12 1 0 0.594819 2.436947 -0.726249 13 6 0 -0.708071 -0.720242 -0.658822 14 6 0 0.480691 -1.386573 -0.974324 15 1 0 1.102904 -1.106981 -1.820926 16 1 0 0.595152 -2.436326 -0.727132 17 16 0 1.743346 0.000124 0.324557 18 8 0 1.381433 -0.000886 1.708597 19 8 0 3.076209 0.000025 -0.195846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362564 0.000000 3 C 2.432603 1.438619 0.000000 4 C 2.822822 2.432598 1.362563 0.000000 5 H 1.089395 2.140946 3.432015 3.912128 0.000000 6 H 2.141735 1.089405 2.175974 3.398372 2.494233 7 H 3.398375 2.175974 1.089403 2.141736 4.307674 8 H 3.912128 3.432009 2.140944 1.089395 5.001365 9 C 2.481618 2.836427 2.443860 1.446052 3.457575 10 C 3.743332 4.220429 3.717726 2.486443 4.606887 11 H 4.245787 4.938791 4.604935 3.431424 4.961001 12 H 4.599409 4.846743 4.059559 2.719924 5.536034 13 C 1.446051 2.443860 2.836436 2.481622 2.179087 14 C 2.486452 3.717724 4.220422 3.743323 2.711154 15 H 3.431396 4.604938 4.938856 4.245882 3.678836 16 H 2.719906 4.059515 4.846683 4.599356 2.504866 17 S 3.873764 4.698102 4.698060 3.873692 4.376031 18 O 3.948036 4.525287 4.525427 3.948399 4.442506 19 O 5.116847 6.049590 6.049628 5.116958 5.503057 6 7 8 9 10 6 H 0.000000 7 H 2.466296 0.000000 8 H 4.307671 2.494233 0.000000 9 C 3.925155 3.442850 2.179089 0.000000 10 C 5.308156 4.619016 2.711135 1.398812 0.000000 11 H 6.021368 5.549285 3.678916 2.186232 1.087226 12 H 5.909586 4.785814 2.504851 2.155935 1.084518 13 C 3.442849 3.925163 3.457578 1.440889 2.439973 14 C 4.619017 5.308142 4.606872 2.439983 2.773849 15 H 5.549270 6.021440 4.961121 2.823378 2.706720 16 H 4.785772 5.909509 5.535973 3.416115 3.833268 17 S 5.665372 5.665293 4.375907 2.737786 2.281414 18 O 5.358187 5.358359 4.443061 3.238854 3.151843 19 O 7.025756 7.025795 5.503230 3.880059 3.044274 11 12 13 14 15 11 H 0.000000 12 H 1.794835 0.000000 13 C 2.823288 3.416125 0.000000 14 C 2.706640 3.833259 1.398819 0.000000 15 H 2.214994 3.743781 2.186249 1.087223 0.000000 16 H 3.743720 4.873273 2.155923 1.084521 1.794813 17 S 2.497835 2.891611 2.737773 2.281297 2.497787 18 O 3.709715 3.534157 3.238545 3.151116 3.709253 19 O 2.786021 3.518126 3.879936 3.043911 2.785727 16 17 18 19 16 H 0.000000 17 S 2.891485 0.000000 18 O 3.533042 1.430576 0.000000 19 O 3.517629 1.430854 2.549346 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0512170 0.7062899 0.6588353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5402649040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000010 0.000000 0.000015 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) = 0.606539781927E-03 A.U. after 17 cycles NFock= 16 Conv=0.58D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.36D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001730972 0.000672456 -0.001963921 2 6 -0.000842243 0.001956081 -0.000061594 3 6 -0.000842658 -0.001956132 -0.000064272 4 6 0.001729451 -0.000670998 -0.001966935 5 1 0.000077990 0.000073266 -0.000057192 6 1 0.000066741 -0.000036128 0.000007190 7 1 0.000066586 0.000036146 0.000006896 8 1 0.000077639 -0.000073204 -0.000057825 9 6 -0.003434839 -0.003030505 0.002539235 10 6 0.013403553 -0.008531990 0.011349626 11 1 -0.001153834 0.000664988 -0.000858497 12 1 0.000860107 -0.000736066 0.001166057 13 6 -0.003437345 0.003029818 0.002538589 14 6 0.013402023 0.008534902 0.011345269 15 1 -0.001155305 -0.000664657 -0.000860140 16 1 0.000860355 0.000736155 0.001165739 17 16 -0.019866842 -0.000039978 -0.021302773 18 8 0.001181100 0.000021950 -0.004804498 19 8 -0.002723452 0.000013894 0.001879048 ------------------------------------------------------------------- Cartesian Forces: Max 0.021302773 RMS 0.005517566 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 = 0.010981389 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 0.73269 # 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 -1.839108 -1.410716 -0.086292 2 6 0 -2.899085 -0.717454 0.425398 3 6 0 -2.899129 0.717084 0.425835 4 6 0 -1.839222 1.410713 -0.085500 5 1 0 -1.823628 -2.499810 -0.083314 6 1 0 -3.760521 -1.233984 0.847059 7 1 0 -3.760574 1.233305 0.847852 8 1 0 -1.823820 2.499806 -0.081892 9 6 0 -0.711704 0.717541 -0.655801 10 6 0 0.494224 1.378473 -0.961963 11 1 0 1.089899 1.115739 -1.833231 12 1 0 0.605152 2.428201 -0.712143 13 6 0 -0.711607 -0.717136 -0.656130 14 6 0 0.494450 -1.377768 -0.962467 15 1 0 1.090086 -1.114702 -1.833660 16 1 0 0.605487 -2.427579 -0.713029 17 16 0 1.735690 0.000111 0.316337 18 8 0 1.382306 -0.000870 1.704874 19 8 0 3.074070 0.000035 -0.194437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366013 0.000000 3 C 2.431759 1.434538 0.000000 4 C 2.821428 2.431753 1.366012 0.000000 5 H 1.089208 2.142939 3.429918 3.910554 0.000000 6 H 2.143411 1.089345 2.173958 3.399335 2.493885 7 H 3.399339 2.173958 1.089344 2.143411 4.307549 8 H 3.910554 3.429913 2.142936 1.089208 4.999616 9 C 2.474844 2.830696 2.440239 1.441190 3.451878 10 C 3.740429 4.222822 3.725354 2.492829 4.602775 11 H 4.244272 4.937003 4.601592 3.423642 4.962161 12 H 4.593841 4.844463 4.062377 2.720832 5.529890 13 C 1.441189 2.440239 2.830705 2.474848 2.177759 14 C 2.492841 3.725354 4.222815 3.740417 2.721281 15 H 3.423608 4.601591 4.937063 4.244364 3.670417 16 H 2.720818 4.062335 4.844404 4.593787 2.510449 17 S 3.864158 4.691261 4.691224 3.864099 4.367844 18 O 3.946320 4.525578 4.525714 3.946675 4.440757 19 O 5.112849 6.047939 6.047975 5.112956 5.499910 6 7 8 9 10 6 H 0.000000 7 H 2.467290 0.000000 8 H 4.307546 2.493885 0.000000 9 C 3.919481 3.438400 2.177761 0.000000 10 C 5.310400 4.625992 2.721257 1.408839 0.000000 11 H 6.019280 5.543385 3.670503 2.188761 1.087643 12 H 5.907776 4.787580 2.510428 2.159547 1.084732 13 C 3.438399 3.919487 3.451881 1.434677 2.437035 14 C 4.625996 5.310385 4.602757 2.437041 2.756241 15 H 5.543363 6.019348 4.962279 2.826820 2.707551 16 H 4.787543 5.907699 5.529827 3.410285 3.815807 17 S 5.658002 5.657931 4.367742 2.729376 2.252814 18 O 5.357713 5.357881 4.441302 3.236322 3.131021 19 O 7.022760 7.022797 5.500077 3.880690 3.024036 11 12 13 14 15 11 H 0.000000 12 H 1.792868 0.000000 13 C 2.826733 3.410298 0.000000 14 C 2.707465 3.815798 1.408847 0.000000 15 H 2.230441 3.747683 2.188774 1.087641 0.000000 16 H 3.747614 4.855780 2.159534 1.084736 1.792846 17 S 2.506455 2.869060 2.729358 2.252680 2.506412 18 O 3.721627 3.513733 3.236023 3.130310 3.721187 19 O 2.804885 3.501366 3.880573 3.023682 2.804619 16 17 18 19 16 H 0.000000 17 S 2.868908 0.000000 18 O 3.512636 1.432799 0.000000 19 O 3.500878 1.432533 2.543510 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0663355 0.7078946 0.6601713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8019965537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.246921040156E-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=6.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.19D-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=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002411294 0.000909759 -0.002886027 2 6 -0.001249260 0.002832245 -0.000102700 3 6 -0.001249743 -0.002832376 -0.000105917 4 6 0.002409684 -0.000907684 -0.002889005 5 1 0.000104721 0.000098965 -0.000068291 6 1 0.000101258 -0.000058349 0.000025020 7 1 0.000101053 0.000058345 0.000024676 8 1 0.000104331 -0.000098895 -0.000068987 9 6 -0.004654862 -0.003725055 0.003773529 10 6 0.018865091 -0.012199597 0.016060042 11 1 -0.001601290 0.000977236 -0.001203122 12 1 0.001176041 -0.001012609 0.001579316 13 6 -0.004657606 0.003723596 0.003772439 14 6 0.018862307 0.012201167 0.016056272 15 1 -0.001602677 -0.000976967 -0.001204934 16 1 0.001176092 0.001012527 0.001579039 17 16 -0.027753876 -0.000043078 -0.029887933 18 8 0.001503466 0.000025335 -0.006936759 19 8 -0.004046024 0.000015435 0.002483344 ------------------------------------------------------------------- Cartesian Forces: Max 0.029887933 RMS 0.007757425 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 = 0.000002986 at pt 13 Maximum DWI gradient std dev = 0.007486616 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.97695 # 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 -1.837349 -1.410071 -0.088442 2 6 0 -2.900014 -0.715357 0.425308 3 6 0 -2.900058 0.714986 0.425743 4 6 0 -1.837464 1.410070 -0.087651 5 1 0 -1.822783 -2.498997 -0.083860 6 1 0 -3.759620 -1.234526 0.847322 7 1 0 -3.759674 1.233846 0.848112 8 1 0 -1.822979 2.498993 -0.082444 9 6 0 -0.715082 0.714906 -0.652947 10 6 0 0.508020 1.369531 -0.950066 11 1 0 1.076864 1.124051 -1.844768 12 1 0 0.615341 2.419519 -0.698466 13 6 0 -0.714987 -0.714503 -0.653276 14 6 0 0.508244 -1.368825 -0.950573 15 1 0 1.077041 -1.123013 -1.845212 16 1 0 0.615676 -2.418898 -0.699354 17 16 0 1.728074 0.000100 0.308115 18 8 0 1.383083 -0.000857 1.700990 19 8 0 3.071783 0.000043 -0.193118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369607 0.000000 3 C 2.430968 1.430344 0.000000 4 C 2.820142 2.430963 1.369606 0.000000 5 H 1.089032 2.145005 3.427813 3.909096 0.000000 6 H 2.145133 1.089291 2.171905 3.400404 2.493456 7 H 3.400407 2.171906 1.089289 2.145133 4.307463 8 H 3.909096 3.427808 2.145002 1.089032 4.997990 9 C 2.468538 2.825282 2.436738 1.436160 3.446743 10 C 3.737558 4.225294 3.733132 2.499340 4.598746 11 H 4.242534 4.934798 4.597659 3.415052 4.963389 12 H 4.588418 4.842318 4.065380 2.721826 5.523947 13 C 1.436158 2.436737 2.825289 2.468541 2.176205 14 C 2.499355 3.733134 4.225286 3.737545 2.731696 15 H 3.415013 4.597653 4.934855 4.242625 3.661239 16 H 2.721815 4.065340 4.842258 4.588363 2.516214 17 S 3.854619 4.684529 4.684497 3.854570 4.359784 18 O 3.944507 4.525792 4.525924 3.944855 4.438915 19 O 5.108713 6.046206 6.046240 5.108817 5.496718 6 7 8 9 10 6 H 0.000000 7 H 2.468372 0.000000 8 H 4.307460 2.493455 0.000000 9 C 3.914116 3.433951 2.176207 0.000000 10 C 5.312670 4.633041 2.731668 1.418729 0.000000 11 H 6.016794 5.536764 3.661331 2.190641 1.088272 12 H 5.906081 4.789414 2.516189 2.162823 1.085033 13 C 3.433950 3.914122 3.446745 1.429409 2.434548 14 C 4.633047 5.312654 4.598725 2.434552 2.738356 15 H 5.536738 6.016859 4.963506 2.830397 2.708845 16 H 4.789380 5.906004 5.523882 3.404967 3.798242 17 S 5.650649 5.650585 4.359700 2.720956 2.224161 18 O 5.357059 5.357224 4.439451 3.233517 3.109951 19 O 7.019597 7.019632 5.496881 3.881084 3.003556 11 12 13 14 15 11 H 0.000000 12 H 1.790321 0.000000 13 C 2.830312 3.404983 0.000000 14 C 2.708754 3.798234 1.418738 0.000000 15 H 2.247064 3.752029 2.190652 1.088270 0.000000 16 H 3.751955 4.838418 2.162811 1.085037 1.790298 17 S 2.514408 2.846923 2.720933 2.224015 2.514368 18 O 3.732505 3.493571 3.233226 3.109255 3.732082 19 O 2.823304 3.484730 3.880972 3.003210 2.823059 16 17 18 19 16 H 0.000000 17 S 2.846749 0.000000 18 O 3.492490 1.434963 0.000000 19 O 3.484252 1.434150 2.537588 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0816105 0.7095130 0.6614942 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0679352177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.651940377503E-02 A.U. after 17 cycles NFock= 16 Conv=0.84D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.86D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.81D-08 Max=8.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.41D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002926819 0.001035538 -0.003702875 2 6 -0.001612759 0.003530786 -0.000188741 3 6 -0.001613279 -0.003530994 -0.000192383 4 6 0.002925182 -0.001032970 -0.003705791 5 1 0.000119456 0.000112809 -0.000073904 6 1 0.000132880 -0.000081173 0.000043529 7 1 0.000132642 0.000081145 0.000043145 8 1 0.000119044 -0.000112731 -0.000074645 9 6 -0.005337354 -0.003811399 0.004955195 10 6 0.023438862 -0.015513174 0.020259422 11 1 -0.001951279 0.001255933 -0.001364493 12 1 0.001471405 -0.001260317 0.001947621 13 6 -0.005340236 0.003809240 0.004953529 14 6 0.023434574 0.015512991 0.020255849 15 1 -0.001952594 -0.001255733 -0.001366335 16 1 0.001471249 0.001260042 0.001947346 17 16 -0.034593721 -0.000045177 -0.037530108 18 8 0.001652282 0.000028399 -0.009113004 19 8 -0.005423173 0.000016785 0.002906643 ------------------------------------------------------------------- Cartesian Forces: Max 0.037530108 RMS 0.009707341 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 = 0.000005114 at pt 27 Maximum DWI gradient std dev = 0.005917427 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.22121 # 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 -1.835652 -1.409500 -0.090636 2 6 0 -2.900969 -0.713294 0.425172 3 6 0 -2.901014 0.712923 0.425605 4 6 0 -1.835768 1.409500 -0.089847 5 1 0 -1.822023 -2.498270 -0.084345 6 1 0 -3.758682 -1.235115 0.847649 7 1 0 -3.758737 1.234436 0.848436 8 1 0 -1.822222 2.498267 -0.082934 9 6 0 -0.718099 0.712830 -0.649955 10 6 0 0.521712 1.360399 -0.938041 11 1 0 1.064052 1.132648 -1.854662 12 1 0 0.625686 2.410755 -0.684808 13 6 0 -0.718005 -0.712428 -0.650285 14 6 0 0.521933 -1.359694 -0.938549 15 1 0 1.064221 -1.131607 -1.855118 16 1 0 0.626019 -2.410137 -0.685699 17 16 0 1.720455 0.000091 0.299816 18 8 0 1.383756 -0.000845 1.696859 19 8 0 3.069310 0.000050 -0.191884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373194 0.000000 3 C 2.430263 1.426217 0.000000 4 C 2.819001 2.430258 1.373193 0.000000 5 H 1.088874 2.147061 3.425789 3.907799 0.000000 6 H 2.146819 1.089245 2.169924 3.401542 2.492954 7 H 3.401546 2.169924 1.089244 2.146819 4.307440 8 H 3.907798 3.425784 2.147058 1.088873 4.996538 9 C 2.462935 2.820399 2.433505 1.431172 3.442344 10 C 3.734648 4.227682 3.740829 2.505904 4.594695 11 H 4.240588 4.932194 4.593205 3.405903 4.964576 12 H 4.583184 4.840355 4.068570 2.723095 5.518185 13 C 1.431171 2.433504 2.820406 2.462938 2.174483 14 C 2.505921 3.740832 4.227673 3.734634 2.742289 15 H 3.405860 4.593195 4.932248 4.240678 3.651549 16 H 2.723085 4.068532 4.840295 4.583128 2.522360 17 S 3.845165 4.677840 4.677812 3.845126 4.351843 18 O 3.942592 4.525886 4.526014 3.942934 4.436985 19 O 5.104482 6.044324 6.044357 5.104582 5.493479 6 7 8 9 10 6 H 0.000000 7 H 2.469551 0.000000 8 H 4.307437 2.492953 0.000000 9 C 3.909278 3.429684 2.174485 0.000000 10 C 5.314805 4.640001 2.742257 1.428099 0.000000 11 H 6.013946 5.529593 3.651645 2.191718 1.089127 12 H 5.904530 4.791423 2.522333 2.165622 1.085442 13 C 3.429682 3.909283 3.442346 1.425259 2.432347 14 C 4.640009 5.314787 4.594671 2.432349 2.720093 15 H 5.529562 6.014008 4.964693 2.833908 2.710247 16 H 4.791391 5.904453 5.518119 3.400125 3.780409 17 S 5.643296 5.643238 4.351774 2.712306 2.195384 18 O 5.356234 5.356396 4.437513 3.230273 3.088496 19 O 7.016248 7.016282 5.493637 3.881024 2.982877 11 12 13 14 15 11 H 0.000000 12 H 1.787255 0.000000 13 C 2.833824 3.400143 0.000000 14 C 2.710152 3.780402 1.428109 0.000000 15 H 2.264255 3.756363 2.191726 1.089127 0.000000 16 H 3.756284 4.820892 2.165610 1.085448 1.787232 17 S 2.520977 2.824766 2.712280 2.195227 2.520937 18 O 3.741700 3.473158 3.229990 3.087813 3.741292 19 O 2.840540 3.467820 3.880917 2.982540 2.840312 16 17 18 19 16 H 0.000000 17 S 2.824575 0.000000 18 O 3.472094 1.437045 0.000000 19 O 3.467351 1.435681 2.531491 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0971607 0.7111756 0.6628157 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3429906491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.113580192963E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-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=9.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.91D-08 Max=8.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003195963 0.001031621 -0.004305917 2 6 -0.001874307 0.003932915 -0.000334479 3 6 -0.001874841 -0.003933183 -0.000338383 4 6 0.003194333 -0.001028705 -0.004308736 5 1 0.000120318 0.000113086 -0.000077298 6 1 0.000156869 -0.000101752 0.000057548 7 1 0.000156600 0.000101706 0.000057136 8 1 0.000119900 -0.000113012 -0.000078060 9 6 -0.005335671 -0.003365108 0.005968445 10 6 0.026669719 -0.018201257 0.023651017 11 1 -0.002147007 0.001457320 -0.001318928 12 1 0.001734055 -0.001466149 0.002263150 13 6 -0.005338533 0.003362456 0.005966165 14 6 0.026663699 0.018198834 0.023647176 15 1 -0.002148190 -0.001457163 -0.001320706 16 1 0.001733669 0.001465636 0.002262824 17 16 -0.039895923 -0.000045988 -0.043713855 18 8 0.001615170 0.000030933 -0.011201892 19 8 -0.006745822 0.000017811 0.003124795 ------------------------------------------------------------------- Cartesian Forces: Max 0.043713855 RMS 0.011219912 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 = 0.000005480 at pt 28 Maximum DWI gradient std dev = 0.004697663 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.46547 # 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 -1.834059 -1.409020 -0.092836 2 6 0 -2.901924 -0.711326 0.424966 3 6 0 -2.901969 0.710955 0.425396 4 6 0 -1.834176 1.409021 -0.092048 5 1 0 -1.821368 -2.497650 -0.084801 6 1 0 -3.757728 -1.235749 0.848002 7 1 0 -3.757786 1.235069 0.848787 8 1 0 -1.821569 2.497648 -0.083394 9 6 0 -0.720638 0.711298 -0.646833 10 6 0 0.535203 1.351083 -0.925842 11 1 0 1.051836 1.141302 -1.862635 12 1 0 0.636350 2.401840 -0.670916 13 6 0 -0.720546 -0.710897 -0.647164 14 6 0 0.535421 -1.350380 -0.926353 15 1 0 1.051999 -1.140260 -1.863100 16 1 0 0.636680 -2.401225 -0.671808 17 16 0 1.712813 0.000082 0.291401 18 8 0 1.384314 -0.000834 1.692427 19 8 0 3.066635 0.000056 -0.190736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376673 0.000000 3 C 2.429668 1.422282 0.000000 4 C 2.818041 2.429663 1.376672 0.000000 5 H 1.088734 2.149050 3.423908 3.906699 0.000000 6 H 2.148418 1.089211 2.168082 3.402728 2.492390 7 H 3.402732 2.168082 1.089210 2.148419 4.307493 8 H 3.906699 3.423903 2.149047 1.088734 4.995299 9 C 2.458122 2.816135 2.430613 1.426384 3.438726 10 C 3.731684 4.229900 3.748301 2.512475 4.590591 11 H 4.238481 4.929256 4.588339 3.396427 4.965679 12 H 4.578182 4.838610 4.071940 2.724753 5.512614 13 C 1.426382 2.430611 2.816142 2.458125 2.172683 14 C 2.512494 3.748305 4.229891 3.731668 2.752979 15 H 3.396380 4.588326 4.929308 4.238569 3.641578 16 H 2.724744 4.071902 4.838549 4.578125 2.529007 17 S 3.835820 4.671161 4.671136 3.835789 4.344035 18 O 3.940568 4.525825 4.525950 3.940904 4.434978 19 O 5.100184 6.042255 6.042286 5.100281 5.490203 6 7 8 9 10 6 H 0.000000 7 H 2.470818 0.000000 8 H 4.307490 2.492389 0.000000 9 C 3.905053 3.425709 2.172685 0.000000 10 C 5.316717 4.646775 2.752945 1.436770 0.000000 11 H 6.010810 5.522052 3.641679 2.191972 1.090183 12 H 5.903143 4.793671 2.528978 2.167932 1.085960 13 C 3.425707 3.905058 3.438728 1.422194 2.430294 14 C 4.646784 5.316699 4.590566 2.430294 2.701463 15 H 5.522017 6.010869 4.965795 2.837220 2.711517 16 H 4.793640 5.903065 5.512547 3.395694 3.762266 17 S 5.635948 5.635896 4.343980 2.703294 2.166483 18 O 5.355246 5.355406 4.435497 3.226467 3.066594 19 O 7.012711 7.012744 5.490357 3.880377 2.962060 11 12 13 14 15 11 H 0.000000 12 H 1.783754 0.000000 13 C 2.837137 3.395712 0.000000 14 C 2.711418 3.762258 1.436780 0.000000 15 H 2.281563 3.760391 2.191978 1.090183 0.000000 16 H 3.760309 4.803065 2.167921 1.085966 1.783732 17 S 2.525697 2.802368 2.703264 2.166316 2.525655 18 O 3.748797 3.452199 3.226192 3.065926 3.748400 19 O 2.856064 3.450423 3.880273 2.961731 2.855851 16 17 18 19 16 H 0.000000 17 S 2.802163 0.000000 18 O 3.451152 1.439023 0.000000 19 O 3.449966 1.437111 2.525175 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130546 0.7129000 0.6641417 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6299684380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.167664964256E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.12D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 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 0.003236592 0.000914824 -0.004675247 2 6 -0.002021076 0.004040743 -0.000537026 3 6 -0.002021649 -0.004041020 -0.000541025 4 6 0.003234973 -0.000911726 -0.004677920 5 1 0.000109383 0.000101990 -0.000081436 6 1 0.000171704 -0.000118064 0.000064117 7 1 0.000171422 0.000118000 0.000063686 8 1 0.000108970 -0.000101911 -0.000082195 9 6 -0.004758168 -0.002626650 0.006791744 10 6 0.028561130 -0.020160721 0.026180560 11 1 -0.002184119 0.001573564 -0.001109199 12 1 0.001954130 -0.001623264 0.002524634 13 6 -0.004760949 0.002623692 0.006788906 14 6 0.028553266 0.020155638 0.026176017 15 1 -0.002185132 -0.001573441 -0.001110864 16 1 0.001953487 0.001622481 0.002524176 17 16 -0.043597306 -0.000045495 -0.048333083 18 8 0.001410115 0.000032872 -0.013112661 19 8 -0.007936773 0.000018487 0.003146817 ------------------------------------------------------------------- Cartesian Forces: Max 0.048333083 RMS 0.012283069 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 = 0.000004985 at pt 29 Maximum DWI gradient std dev = 0.003791107 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.70973 # 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 -1.832592 -1.408642 -0.095016 2 6 0 -2.902860 -0.709493 0.424669 3 6 0 -2.902905 0.709122 0.425098 4 6 0 -1.832710 1.408645 -0.094229 5 1 0 -1.820833 -2.497150 -0.085259 6 1 0 -3.756780 -1.236417 0.848346 7 1 0 -3.756838 1.235737 0.849128 8 1 0 -1.821037 2.497148 -0.083856 9 6 0 -0.722648 0.710240 -0.643576 10 6 0 0.548431 1.341624 -0.913453 11 1 0 1.040505 1.149866 -1.868564 12 1 0 0.647402 2.392764 -0.656631 13 6 0 -0.722558 -0.709840 -0.643908 14 6 0 0.548644 -1.340924 -0.913966 15 1 0 1.040663 -1.148824 -1.869039 16 1 0 0.647727 -2.392154 -0.657527 17 16 0 1.705151 0.000075 0.282858 18 8 0 1.384741 -0.000822 1.687660 19 8 0 3.063750 0.000063 -0.189683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379984 0.000000 3 C 2.429200 1.418616 0.000000 4 C 2.817288 2.429195 1.379982 0.000000 5 H 1.088615 2.150936 3.422211 3.905824 0.000000 6 H 2.149905 1.089187 2.166417 3.403946 2.491777 7 H 3.403949 2.166418 1.089186 2.149905 4.307626 8 H 3.905824 3.422206 2.150933 1.088615 4.994299 9 C 2.454089 2.812492 2.428082 1.421896 3.435852 10 C 3.728683 4.231910 3.755462 2.519018 4.586448 11 H 4.236287 4.926080 4.583189 3.386827 4.966706 12 H 4.573453 4.837103 4.075471 2.726855 5.507260 13 C 1.421895 2.428081 2.812498 2.454092 2.170893 14 C 2.519038 3.755467 4.231900 3.728666 2.763701 15 H 3.386777 4.583174 4.926130 4.236375 3.631531 16 H 2.726848 4.075434 4.837042 4.573396 2.536199 17 S 3.826604 4.664479 4.664458 3.826582 4.336382 18 O 3.938417 4.525581 4.525704 3.938746 4.432900 19 O 5.095839 6.039978 6.040008 5.095933 5.486905 6 7 8 9 10 6 H 0.000000 7 H 2.472154 0.000000 8 H 4.307622 2.491776 0.000000 9 C 3.901443 3.422078 2.170895 0.000000 10 C 5.318371 4.653305 2.763665 1.444687 0.000000 11 H 6.007486 5.514321 3.631635 2.191479 1.091396 12 H 5.901925 4.796181 2.536169 2.169814 1.086576 13 C 3.422077 3.901447 3.435854 1.420080 2.428286 14 C 4.653315 5.318352 4.586422 2.428285 2.682548 15 H 5.514282 6.007544 4.966821 2.840272 2.712520 16 H 4.796150 5.901847 5.507193 3.391603 3.743856 17 S 5.628621 5.628575 4.336341 2.693849 2.137502 18 O 5.354099 5.354256 4.433411 3.222012 3.044235 19 O 7.008995 7.009026 5.487055 3.879070 2.941166 11 12 13 14 15 11 H 0.000000 12 H 1.779918 0.000000 13 C 2.840190 3.391623 0.000000 14 C 2.712419 3.743848 1.444698 0.000000 15 H 2.298690 3.763965 2.191483 1.091397 0.000000 16 H 3.763880 4.784918 2.169803 1.086584 1.779896 17 S 2.528318 2.779646 2.693816 2.137328 2.528274 18 O 3.753574 3.430543 3.221743 3.043582 3.753186 19 O 2.869531 3.432462 3.878970 2.940848 2.869330 16 17 18 19 16 H 0.000000 17 S 2.779429 0.000000 18 O 3.429513 1.440880 0.000000 19 O 3.432018 1.438432 2.518629 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1293238 0.7146957 0.6654741 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9302042609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.225422314581E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-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= 29 RMS=5.13D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003111440 0.000717638 -0.004838884 2 6 -0.002064650 0.003915234 -0.000785383 3 6 -0.002065270 -0.003915472 -0.000789349 4 6 0.003109840 -0.000714484 -0.004841386 5 1 0.000090405 0.000083087 -0.000088350 6 1 0.000177536 -0.000129105 0.000062133 7 1 0.000177245 0.000129030 0.000061691 8 1 0.000090005 -0.000083004 -0.000089085 9 6 -0.003805186 -0.001821432 0.007450397 10 6 0.029316874 -0.021380031 0.027905362 11 1 -0.002087659 0.001617289 -0.000797966 12 1 0.002124411 -0.001729350 0.002733486 13 6 -0.003807876 0.001818311 0.007447097 14 6 0.029307143 0.021371995 0.027899721 15 1 -0.002088487 -0.001617191 -0.000799526 16 1 0.002123494 0.001728267 0.002732833 17 16 -0.045825361 -0.000043896 -0.051466817 18 8 0.001063484 0.000034256 -0.014786267 19 8 -0.008947387 0.000018858 0.002990294 ------------------------------------------------------------------- Cartesian Forces: Max 0.051466817 RMS 0.012941480 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 = 0.000004353 at pt 67 Maximum DWI gradient std dev = 0.003170136 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.95398 # 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 -1.831255 -1.408375 -0.097158 2 6 0 -2.903766 -0.707816 0.424264 3 6 0 -2.903811 0.707445 0.424691 4 6 0 -1.831374 1.408380 -0.096372 5 1 0 -1.820425 -2.496776 -0.085748 6 1 0 -3.755852 -1.237107 0.848646 7 1 0 -3.755912 1.236426 0.849425 8 1 0 -1.820630 2.496775 -0.084350 9 6 0 -0.724116 0.709571 -0.640166 10 6 0 0.561353 1.332085 -0.900872 11 1 0 1.030270 1.158259 -1.872445 12 1 0 0.658848 2.383551 -0.641850 13 6 0 -0.724027 -0.709173 -0.640500 14 6 0 0.561562 -1.331389 -0.901387 15 1 0 1.030424 -1.157216 -1.872928 16 1 0 0.659168 -2.382948 -0.642750 17 16 0 1.697479 0.000068 0.274186 18 8 0 1.385020 -0.000811 1.682538 19 8 0 3.060658 0.000069 -0.188743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383092 0.000000 3 C 2.428867 1.415261 0.000000 4 C 2.816756 2.428862 1.383091 0.000000 5 H 1.088514 2.152700 3.420717 3.905186 0.000000 6 H 2.151267 1.089174 2.164946 3.405184 2.491132 7 H 3.405187 2.164946 1.089173 2.151267 4.307837 8 H 3.905186 3.420712 2.152697 1.088514 4.993551 9 C 2.450778 2.809425 2.425901 1.417767 3.433648 10 C 3.725675 4.233701 3.762267 2.525506 4.582300 11 H 4.234098 4.922778 4.577889 3.377277 4.967699 12 H 4.569027 4.835841 4.079140 2.729415 5.502148 13 C 1.417766 2.425899 2.809430 2.450780 2.169185 14 C 2.525527 3.762272 4.233691 3.725658 2.774393 15 H 3.377225 4.577871 4.922826 4.234185 3.621571 16 H 2.729408 4.079103 4.835780 4.568970 2.543932 17 S 3.817535 4.657797 4.657779 3.817520 4.328906 18 O 3.936113 4.525129 4.525249 3.936436 4.430752 19 O 5.091455 6.037485 6.037513 5.091546 5.483595 6 7 8 9 10 6 H 0.000000 7 H 2.473533 0.000000 8 H 4.307834 2.491131 0.000000 9 C 3.898402 3.418808 2.169187 0.000000 10 C 5.319757 4.659557 2.774357 1.451868 0.000000 11 H 6.004089 5.506563 3.621677 2.190366 1.092728 12 H 5.900874 4.798949 2.543902 2.171359 1.087280 13 C 3.418806 3.898406 3.433649 1.418745 2.426258 14 C 4.659567 5.319737 4.582274 2.426257 2.663475 15 H 5.506522 6.004144 4.967814 2.843063 2.713216 16 H 4.798918 5.900795 5.502081 3.387795 3.725273 17 S 5.621336 5.621295 4.328878 2.683944 2.108510 18 O 5.352791 5.352945 4.431255 3.216839 3.021431 19 O 7.005111 7.005141 5.483740 3.877072 2.920260 11 12 13 14 15 11 H 0.000000 12 H 1.775854 0.000000 13 C 2.842983 3.387814 0.000000 14 C 2.713114 3.725266 1.451879 0.000000 15 H 2.315475 3.767048 2.190369 1.092730 0.000000 16 H 3.766963 4.766498 2.171348 1.087288 1.775834 17 S 2.528754 2.756604 2.683908 2.108331 2.528708 18 O 3.755955 3.408121 3.216576 3.020794 3.755576 19 O 2.880751 3.413939 3.876976 2.919953 2.880561 16 17 18 19 16 H 0.000000 17 S 2.756378 0.000000 18 O 3.407110 1.442598 0.000000 19 O 3.413509 1.439639 2.511863 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1459756 0.7165672 0.6668125 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2441097766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.285124273710E-01 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.44D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002886593 0.000474527 -0.004838403 2 6 -0.002024011 0.003628635 -0.001067139 3 6 -0.002024665 -0.003628806 -0.001070999 4 6 0.002885025 -0.000471384 -0.004840730 5 1 0.000067202 0.000059821 -0.000099181 6 1 0.000175510 -0.000134530 0.000051384 7 1 0.000175206 0.000134456 0.000050942 8 1 0.000066821 -0.000059745 -0.000099877 9 6 -0.002663589 -0.001092100 0.007978905 10 6 0.029168220 -0.021887341 0.028909780 11 1 -0.001892760 0.001608278 -0.000441813 12 1 0.002240514 -0.001784740 0.002892215 13 6 -0.002666237 0.001088897 0.007975239 14 6 0.029156698 0.021876197 0.028902688 15 1 -0.001893420 -0.001608196 -0.000443316 16 1 0.002239321 0.001783339 0.002891330 17 16 -0.046749162 -0.000041456 -0.053240672 18 8 0.000601005 0.000035159 -0.016182777 19 8 -0.009748271 0.000018989 0.002672424 ------------------------------------------------------------------- Cartesian Forces: Max 0.053240672 RMS 0.013248463 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.19824 # 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 -1.830042 -1.408222 -0.099253 2 6 0 -2.904630 -0.706303 0.423734 3 6 0 -2.904676 0.705932 0.424159 4 6 0 -1.830161 1.408228 -0.098468 5 1 0 -1.820143 -2.496530 -0.086302 6 1 0 -3.754960 -1.237805 0.848864 7 1 0 -3.755022 1.237124 0.849642 8 1 0 -1.820350 2.496529 -0.084907 9 6 0 -0.725051 0.709206 -0.636578 10 6 0 0.573943 1.322544 -0.888099 11 1 0 1.021271 1.166463 -1.874346 12 1 0 0.670661 2.374246 -0.626490 13 6 0 -0.724963 -0.708810 -0.636914 14 6 0 0.574147 -1.321854 -0.888618 15 1 0 1.021421 -1.165420 -1.874836 16 1 0 0.670974 -2.373651 -0.627394 17 16 0 1.689813 0.000061 0.265396 18 8 0 1.385129 -0.000799 1.677049 19 8 0 3.057364 0.000075 -0.187940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385982 0.000000 3 C 2.428671 1.412235 0.000000 4 C 2.816450 2.428666 1.385981 0.000000 5 H 1.088430 2.154335 3.419436 3.904789 0.000000 6 H 2.152505 1.089169 2.163670 3.406432 2.490470 7 H 3.406436 2.163671 1.089169 2.152506 4.308122 8 H 3.904789 3.419431 2.154333 1.088429 4.993058 9 C 2.448106 2.806865 2.424034 1.414023 3.432022 10 C 3.722701 4.235280 3.768690 2.531911 4.578193 11 H 4.232014 4.919464 4.572557 3.367915 4.968727 12 H 4.564927 4.834817 4.082912 2.732418 5.497305 13 C 1.414021 2.424032 2.806870 2.448108 2.167611 14 C 2.531932 3.768695 4.235269 3.722684 2.784995 15 H 3.367861 4.572537 4.919510 4.232099 3.611813 16 H 2.732410 4.082875 4.834756 4.564871 2.552164 17 S 3.808623 4.651121 4.651106 3.808614 4.321626 18 O 3.933626 4.524442 4.524559 3.933943 4.428527 19 O 5.087033 6.034774 6.034801 5.087121 5.480277 6 7 8 9 10 6 H 0.000000 7 H 2.474928 0.000000 8 H 4.308119 2.490469 0.000000 9 C 3.895862 3.415885 2.167612 0.000000 10 C 5.320886 4.665509 2.784959 1.458366 0.000000 11 H 6.000729 5.498916 3.611921 2.188788 1.094142 12 H 5.899974 4.801945 2.552136 2.172665 1.088058 13 C 3.415883 3.895865 3.432022 1.418016 2.424180 14 C 4.665520 5.320866 4.578167 2.424179 2.644398 15 H 5.498873 6.000784 4.968840 2.845641 2.713641 16 H 4.801914 5.899895 5.497239 3.384225 3.706648 17 S 5.614116 5.614080 4.321609 2.673577 2.079586 18 O 5.351317 5.351468 4.429022 3.210894 2.998207 19 O 7.001076 7.001105 5.480419 3.874378 2.899401 11 12 13 14 15 11 H 0.000000 12 H 1.771670 0.000000 13 C 2.845561 3.384244 0.000000 14 C 2.713540 3.706640 1.458377 0.000000 15 H 2.331883 3.769700 2.188790 1.094144 0.000000 16 H 3.769616 4.747897 2.172654 1.088067 1.771651 17 S 2.527041 2.733292 2.673537 2.079404 2.526991 18 O 3.755968 3.384907 3.210637 2.997587 3.755597 19 O 2.889654 3.394903 3.874286 2.899106 2.889474 16 17 18 19 16 H 0.000000 17 S 2.733060 0.000000 18 O 3.383918 1.444160 0.000000 19 O 3.394489 1.440732 2.504905 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1630013 0.7185172 0.6681552 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5715337811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.345316692233E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.04D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.66D-09 Max=7.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002614597 0.000215166 -0.004712660 2 6 -0.001917685 0.003243902 -0.001371128 3 6 -0.001918402 -0.003243941 -0.001374838 4 6 0.002613086 -0.000212137 -0.004714796 5 1 0.000042950 0.000035048 -0.000114364 6 1 0.000166957 -0.000134509 0.000032077 7 1 0.000166660 0.000134432 0.000031630 8 1 0.000042592 -0.000034956 -0.000115007 9 6 -0.001472885 -0.000503773 0.008404999 10 6 0.028309195 -0.021724623 0.029271192 11 1 -0.001634559 0.001566422 -0.000083615 12 1 0.002300520 -0.001791263 0.003003790 13 6 -0.001475569 0.000500492 0.008401045 14 6 0.028295980 0.021710341 0.029262355 15 1 -0.001635094 -0.001566379 -0.000085101 16 1 0.002299053 0.001789548 0.003002618 17 16 -0.046521438 -0.000038280 -0.053773935 18 8 0.000045934 0.000035604 -0.017273015 19 8 -0.010321890 0.000018905 0.002208751 ------------------------------------------------------------------- Cartesian Forces: Max 0.053773935 RMS 0.013249285 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 = 0.000003279 at pt 67 Maximum DWI gradient std dev = 0.002283862 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.44250 # 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 -1.828939 -1.408181 -0.101296 2 6 0 -2.905447 -0.704955 0.423059 3 6 0 -2.905493 0.704584 0.423483 4 6 0 -1.829058 1.408188 -0.100512 5 1 0 -1.819981 -2.496409 -0.086955 6 1 0 -3.754116 -1.238498 0.848962 7 1 0 -3.754179 1.237817 0.849737 8 1 0 -1.820190 2.496408 -0.085563 9 6 0 -0.725472 0.709069 -0.632777 10 6 0 0.586183 1.313089 -0.875138 11 1 0 1.013580 1.174518 -1.874380 12 1 0 0.682792 2.364908 -0.610467 13 6 0 -0.725385 -0.708673 -0.633114 14 6 0 0.586380 -1.312406 -0.875662 15 1 0 1.013728 -1.173474 -1.874878 16 1 0 0.683096 -2.364322 -0.611379 17 16 0 1.682174 0.000055 0.256500 18 8 0 1.385043 -0.000787 1.671181 19 8 0 3.053877 0.000082 -0.187302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388649 0.000000 3 C 2.428608 1.409539 0.000000 4 C 2.816369 2.428604 1.388648 0.000000 5 H 1.088359 2.155842 3.418368 3.904631 0.000000 6 H 2.153623 1.089174 2.162582 3.407682 2.489810 7 H 3.407686 2.162583 1.089173 2.153623 4.308475 8 H 3.904630 3.418363 2.155840 1.088359 4.992817 9 C 2.445987 2.804736 2.422436 1.410665 3.430883 10 C 3.719806 4.236662 3.774719 2.538204 4.574181 11 H 4.230139 4.916241 4.567292 3.358840 4.969875 12 H 4.561167 4.834014 4.086749 2.735828 5.492753 13 C 1.410664 2.422434 2.804740 2.445989 2.166201 14 C 2.538224 3.774723 4.236651 3.719789 2.795442 15 H 3.358785 4.567271 4.916286 4.230223 3.602324 16 H 2.735820 4.086711 4.833953 4.561112 2.560832 17 S 3.799876 4.644464 4.644452 3.799875 4.314555 18 O 3.930917 4.523491 4.523605 3.931228 4.426211 19 O 5.082567 6.031846 6.031872 5.082652 5.476954 6 7 8 9 10 6 H 0.000000 7 H 2.476315 0.000000 8 H 4.308472 2.489810 0.000000 9 C 3.893745 3.413281 2.166202 0.000000 10 C 5.321777 4.671146 2.795408 1.464247 0.000000 11 H 5.997513 5.491480 3.602432 2.186899 1.095608 12 H 5.899205 4.805127 2.560807 2.173823 1.088901 13 C 3.413279 3.893748 3.430883 1.417742 2.422047 14 C 4.671156 5.321757 4.574156 2.422047 2.625496 15 H 5.491436 5.997566 4.969988 2.848087 2.713904 16 H 4.805094 5.899126 5.492688 3.380866 3.688132 17 S 5.606984 5.606953 4.314550 2.662757 2.050819 18 O 5.349666 5.349815 4.426698 3.204121 2.974590 19 O 6.996905 6.996933 5.477091 3.870993 2.878649 11 12 13 14 15 11 H 0.000000 12 H 1.767463 0.000000 13 C 2.848008 3.380884 0.000000 14 C 2.713804 3.688124 1.464258 0.000000 15 H 2.347992 3.772056 2.186900 1.095610 0.000000 16 H 3.771973 4.729230 2.173813 1.088911 1.767447 17 S 2.523298 2.709783 2.662715 2.050636 2.523245 18 O 3.753709 3.360891 3.203870 2.973989 3.753346 19 O 2.896264 3.375428 3.870904 2.878368 2.896093 16 17 18 19 16 H 0.000000 17 S 2.709548 0.000000 18 O 3.359926 1.445548 0.000000 19 O 3.375033 1.441711 2.497792 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803808 0.7205477 0.6694997 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9119841510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.404755398302E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-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= 26 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 0.002332422 -0.000037436 -0.004493017 2 6 -0.001762160 0.002810114 -0.001687602 3 6 -0.001762925 -0.002809992 -0.001691148 4 6 0.002331007 0.000040315 -0.004494974 5 1 0.000019947 0.000010849 -0.000133778 6 1 0.000153077 -0.000129525 0.000004519 7 1 0.000152782 0.000129459 0.000004070 8 1 0.000019616 -0.000010749 -0.000134361 9 6 -0.000326671 -0.000069955 0.008746084 10 6 0.026886083 -0.020936636 0.029051172 11 1 -0.001344201 0.001509031 0.000247224 12 1 0.002304335 -0.001751527 0.003071113 13 6 -0.000329484 0.000066570 0.008741885 14 6 0.026871341 0.020919308 0.029040339 15 1 -0.001344663 -0.001509036 0.000245690 16 1 0.002302616 0.001749503 0.003069640 17 16 -0.045264996 -0.000034613 -0.053166897 18 8 -0.000580467 0.000035657 -0.018033727 19 8 -0.010657657 0.000018663 0.001613766 ------------------------------------------------------------------- Cartesian Forces: Max 0.053166897 RMS 0.012978870 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= -0.0000945600 Current lowest Hessian eigenvalue = 0.0004007291 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002920 at pt 67 Maximum DWI gradient std dev = 0.001994079 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.68675 # 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 -1.827928 -1.408249 -0.103287 2 6 0 -2.906211 -0.703768 0.422217 3 6 0 -2.906257 0.703397 0.422639 4 6 0 -1.828049 1.408258 -0.102503 5 1 0 -1.819931 -2.496409 -0.087744 6 1 0 -3.753332 -1.239175 0.848892 7 1 0 -3.753397 1.238494 0.849664 8 1 0 -1.820142 2.496409 -0.086355 9 6 0 -0.725400 0.709096 -0.628717 10 6 0 0.598057 1.303822 -0.861988 11 1 0 1.007222 1.182521 -1.872679 12 1 0 0.695181 2.355603 -0.593682 13 6 0 -0.725314 -0.708702 -0.629056 14 6 0 0.598248 -1.303147 -0.862517 15 1 0 1.007368 -1.181477 -1.873185 16 1 0 0.695475 -2.355030 -0.594603 17 16 0 1.674586 0.000050 0.247515 18 8 0 1.384730 -0.000775 1.664923 19 8 0 3.050204 0.000088 -0.186868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391093 0.000000 3 C 2.428671 1.407165 0.000000 4 C 2.816507 2.428666 1.391092 0.000000 5 H 1.088300 2.157227 3.417507 3.904704 0.000000 6 H 2.154625 1.089186 2.161669 3.408925 2.489169 7 H 3.408929 2.161670 1.089186 2.154625 4.308889 8 H 3.904703 3.417503 2.157224 1.088300 4.992819 9 C 2.444340 2.802959 2.421057 1.407680 3.430148 10 C 3.717037 4.237864 3.780343 2.544349 4.570326 11 H 4.228584 4.913206 4.562167 3.350110 4.971249 12 H 4.557758 4.833407 4.090605 2.739600 5.488514 13 C 1.407678 2.421055 2.802963 2.444341 2.164972 14 C 2.544368 3.780347 4.237853 3.717022 2.805662 15 H 3.350055 4.562146 4.913249 4.228667 3.593114 16 H 2.739590 4.090566 4.833346 4.557704 2.569857 17 S 3.791303 4.637842 4.637833 3.791308 4.307709 18 O 3.927941 4.522244 4.522355 3.928246 4.423787 19 O 5.078048 6.028704 6.028729 5.078131 5.473623 6 7 8 9 10 6 H 0.000000 7 H 2.477669 0.000000 8 H 4.308887 2.489169 0.000000 9 C 3.891974 3.410959 2.164972 0.000000 10 C 5.322456 4.676449 2.805630 1.469576 0.000000 11 H 5.994534 5.484322 3.593222 2.184846 1.097099 12 H 5.898535 4.808433 2.569836 2.174917 1.089800 13 C 3.410957 3.891976 3.430148 1.417798 2.419881 14 C 4.676458 5.322435 4.570303 2.419882 2.606969 15 H 5.484277 5.994585 4.971360 2.850518 2.714179 16 H 4.808398 5.898456 5.488452 3.377709 3.669902 17 S 5.599967 5.599940 4.307715 2.651502 2.022309 18 O 5.347824 5.347970 4.424264 3.196459 2.950611 19 O 6.992616 6.992642 5.473755 3.866925 2.858065 11 12 13 14 15 11 H 0.000000 12 H 1.763328 0.000000 13 C 2.850439 3.377725 0.000000 14 C 2.714081 3.669894 1.469587 0.000000 15 H 2.363998 3.774325 2.184848 1.097102 0.000000 16 H 3.774245 4.710633 2.174908 1.089811 1.763314 17 S 2.517704 2.686165 2.651458 2.022127 2.517649 18 O 3.749311 3.336060 3.196215 2.950031 3.748956 19 O 2.900669 3.355605 3.866840 2.857799 2.900507 16 17 18 19 16 H 0.000000 17 S 2.685930 0.000000 18 O 3.335123 1.446743 0.000000 19 O 3.355231 1.442572 2.490570 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980837 0.7226611 0.6708423 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2647323296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.462349591075E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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= 27 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 0.002063830 -0.000266889 -0.004203018 2 6 -0.001572033 0.002363624 -0.002007913 3 6 -0.001572848 -0.002363307 -0.002011304 4 6 0.002062584 0.000269565 -0.004204797 5 1 -0.000000360 -0.000011364 -0.000156845 6 1 0.000134813 -0.000120215 -0.000030955 7 1 0.000134528 0.000120167 -0.000031413 8 1 -0.000000658 0.000011477 -0.000157367 9 6 0.000716156 0.000223194 0.009010031 10 6 0.025005822 -0.019567880 0.028296834 11 1 -0.001047713 0.001450047 0.000531965 12 1 0.002253000 -0.001668570 0.003096655 13 6 0.000713149 -0.000226745 0.009005606 14 6 0.024989742 0.019547733 0.028283817 15 1 -0.001048157 -0.001450117 0.000530339 16 1 0.002251059 0.001666262 0.003094867 17 16 -0.043076321 -0.000030594 -0.051503585 18 8 -0.001257901 0.000035332 -0.018444586 19 8 -0.010748689 0.000018281 0.000901669 ------------------------------------------------------------------- Cartesian Forces: Max 0.051503585 RMS 0.012464236 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 = 0.000002659 at pt 67 Maximum DWI gradient std dev = 0.001786004 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.93101 # 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 -1.826990 -1.408424 -0.105226 2 6 0 -2.906916 -0.702733 0.421177 3 6 0 -2.906963 0.702362 0.421598 4 6 0 -1.827111 1.408434 -0.104444 5 1 0 -1.819985 -2.496528 -0.088715 6 1 0 -3.752624 -1.239823 0.848592 7 1 0 -3.752690 1.239141 0.849362 8 1 0 -1.820197 2.496529 -0.087329 9 6 0 -0.724852 0.709240 -0.624340 10 6 0 0.609546 1.294862 -0.848646 11 1 0 1.002176 1.190629 -1.869372 12 1 0 0.707760 2.346410 -0.576005 13 6 0 -0.724767 -0.708848 -0.624682 14 6 0 0.609728 -1.294198 -0.849182 15 1 0 1.002319 -1.189586 -1.869888 16 1 0 0.708043 -2.345850 -0.576937 17 16 0 1.667080 0.000044 0.238456 18 8 0 1.384150 -0.000762 1.658261 19 8 0 3.046354 0.000094 -0.186688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393320 0.000000 3 C 2.428848 1.405095 0.000000 4 C 2.816859 2.428844 1.393319 0.000000 5 H 1.088252 2.158498 3.416847 3.905001 0.000000 6 H 2.155518 1.089206 2.160914 3.410153 2.488563 7 H 3.410156 2.160915 1.089206 2.155519 4.309358 8 H 3.905000 3.416843 2.158495 1.088252 4.993058 9 C 2.443091 2.801460 2.419844 1.405041 3.429747 10 C 3.714451 4.238909 3.785553 2.550301 4.566701 11 H 4.227467 4.910442 4.557227 3.341748 4.972974 12 H 4.554709 4.832963 4.094426 2.743673 5.484615 13 C 1.405040 2.419842 2.801463 2.443091 2.163923 14 C 2.550317 3.785556 4.238898 3.714437 2.815567 15 H 3.341693 4.557206 4.910485 4.227550 3.584142 16 H 2.743660 4.094386 4.832901 4.554658 2.579145 17 S 3.782913 4.631277 4.631270 3.782924 4.301109 18 O 3.924643 4.520662 4.520771 3.924941 4.421228 19 O 5.073465 6.025355 6.025378 5.073544 5.470282 6 7 8 9 10 6 H 0.000000 7 H 2.478965 0.000000 8 H 4.309356 2.488563 0.000000 9 C 3.890473 3.408871 2.163924 0.000000 10 C 5.322948 4.681394 2.815539 1.474410 0.000000 11 H 5.991874 5.477465 3.584249 2.182765 1.098592 12 H 5.897929 4.811791 2.579129 2.176014 1.090748 13 C 3.408869 3.890474 3.429746 1.418088 2.417728 14 C 4.681400 5.322928 4.566681 2.417731 2.589060 15 H 5.477421 5.991924 4.973084 2.853077 2.714717 16 H 4.811754 5.897850 5.484556 3.374761 3.652166 17 S 5.593097 5.593075 4.301125 2.639832 1.994172 18 O 5.345772 5.345915 4.421695 3.187830 2.926301 19 O 6.988226 6.988251 5.470410 3.862178 2.837719 11 12 13 14 15 11 H 0.000000 12 H 1.759349 0.000000 13 C 2.852999 3.374775 0.000000 14 C 2.714621 3.652159 1.474420 0.000000 15 H 2.380216 3.776793 2.182767 1.098595 0.000000 16 H 3.776717 4.692261 2.176006 1.090759 1.759337 17 S 2.510483 2.662532 2.639786 1.993994 2.510426 18 O 3.742929 3.310388 3.187593 2.925744 3.742584 19 O 2.903010 3.335535 3.862098 2.837470 2.902858 16 17 18 19 16 H 0.000000 17 S 2.662300 0.000000 18 O 3.309482 1.447722 0.000000 19 O 3.335184 1.443310 2.483297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2160675 0.7248607 0.6721779 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6288139013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.517124857603E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001822685 -0.000462418 -0.003859596 2 6 -0.001360785 0.001930504 -0.002324030 3 6 -0.001361615 -0.001929962 -0.002327294 4 6 0.001821674 0.000464856 -0.003861211 5 1 -0.000017226 -0.000030497 -0.000182609 6 1 0.000112694 -0.000107375 -0.000073948 7 1 0.000112418 0.000107355 -0.000074413 8 1 -0.000017486 0.000030619 -0.000183064 9 6 0.001620195 0.000401242 0.009196759 10 6 0.022748267 -0.017664519 0.027045892 11 1 -0.000766107 0.001399959 0.000759776 12 1 0.002148186 -0.001545793 0.003082105 13 6 0.001616926 -0.000405031 0.009192097 14 6 0.022731122 0.017641915 0.027030581 15 1 -0.000766585 -0.001400103 0.000758011 16 1 0.002146067 0.001543233 0.003080018 17 16 -0.040034717 -0.000026428 -0.048859882 18 8 -0.001965771 0.000034661 -0.018486368 19 8 -0.010589942 0.000017783 0.000087175 ------------------------------------------------------------------- Cartesian Forces: Max 0.048859882 RMS 0.011728110 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 = 0.000002475 at pt 29 Maximum DWI gradient std dev = 0.001651939 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.17526 # 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 -1.826102 -1.408703 -0.107117 2 6 0 -2.907561 -0.701840 0.419903 3 6 0 -2.907608 0.701469 0.420322 4 6 0 -1.826223 1.408714 -0.106335 5 1 0 -1.820134 -2.496762 -0.089919 6 1 0 -3.752010 -1.240431 0.847985 7 1 0 -3.752079 1.239749 0.848752 8 1 0 -1.820348 2.496764 -0.088536 9 6 0 -0.723835 0.709465 -0.619574 10 6 0 0.620619 1.286359 -0.835107 11 1 0 0.998385 1.199071 -1.864578 12 1 0 0.720445 2.337422 -0.557263 13 6 0 -0.723752 -0.709075 -0.619918 14 6 0 0.620792 -1.285707 -0.835652 15 1 0 0.998524 -1.198029 -1.865105 16 1 0 0.720714 -2.336878 -0.558208 17 16 0 1.659696 0.000040 0.229341 18 8 0 1.383252 -0.000749 1.651176 19 8 0 3.042337 0.000101 -0.186827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395335 0.000000 3 C 2.429130 1.403309 0.000000 4 C 2.817417 2.429126 1.395334 0.000000 5 H 1.088212 2.159667 3.416377 3.905515 0.000000 6 H 2.156306 1.089233 2.160297 3.411356 2.488007 7 H 3.411359 2.160298 1.089233 2.156307 4.309875 8 H 3.905515 3.416373 2.159665 1.088211 4.993526 9 C 2.442179 2.800170 2.418742 1.402720 3.429620 10 C 3.712112 4.239816 3.790328 2.555996 4.563397 11 H 4.226923 4.908027 4.552489 3.333733 4.975203 12 H 4.552030 4.832638 4.098144 2.747972 5.481084 13 C 1.402719 2.418740 2.800172 2.442179 2.163049 14 C 2.556009 3.790329 4.239805 3.712101 2.825048 15 H 3.333679 4.552468 4.908069 4.227006 3.575308 16 H 2.747956 4.098101 4.832577 4.551982 2.588584 17 S 3.774725 4.624802 4.624797 3.774742 4.294784 18 O 3.920953 4.518699 4.518804 3.921244 4.418504 19 O 5.068804 6.021804 6.021827 5.068880 5.466932 6 7 8 9 10 6 H 0.000000 7 H 2.480179 0.000000 8 H 4.309874 2.488007 0.000000 9 C 3.889173 3.406970 2.163049 0.000000 10 C 5.323284 4.685941 2.825026 1.478790 0.000000 11 H 5.989609 5.470897 3.575414 2.180777 1.100062 12 H 5.897338 4.815104 2.588575 2.177170 1.091740 13 C 3.406967 3.889173 3.429620 1.418539 2.415657 14 C 4.685946 5.323264 4.563380 2.415662 2.572066 15 H 5.470853 5.989658 4.975312 2.855941 2.715860 16 H 4.815064 5.897260 5.481029 3.372045 3.635181 17 S 5.586417 5.586400 4.294809 2.627767 1.966558 18 O 5.343486 5.343626 4.418961 3.178131 2.901699 19 O 6.983760 6.983784 5.467055 3.856749 2.817702 11 12 13 14 15 11 H 0.000000 12 H 1.755610 0.000000 13 C 2.855863 3.372057 0.000000 14 C 2.715767 3.635174 1.478799 0.000000 15 H 2.397101 3.779840 2.180780 1.100065 0.000000 16 H 3.779768 4.674300 2.177162 1.091751 1.755601 17 S 2.501900 2.638995 2.627720 1.966386 2.501843 18 O 3.734731 3.283833 3.177901 2.901167 3.734397 19 O 2.903467 3.315339 3.856673 2.817473 2.903326 16 17 18 19 16 H 0.000000 17 S 2.638770 0.000000 18 O 3.282961 1.448460 0.000000 19 O 3.315016 1.443915 2.476049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2342719 0.7271514 0.6734995 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0029208877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000194 0.000000 0.000464 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568209146741E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001615348 -0.000617234 -0.003474489 2 6 -0.001141654 0.001528850 -0.002627901 3 6 -0.001142469 -0.001528061 -0.002631074 4 6 0.001614662 0.000619402 -0.003475945 5 1 -0.000030421 -0.000045966 -0.000209707 6 1 0.000086995 -0.000091797 -0.000124091 7 1 0.000086731 0.000091815 -0.000124570 8 1 -0.000030637 0.000046094 -0.000210098 9 6 0.002364625 0.000492102 0.009299431 10 6 0.020178809 -0.015280058 0.025333403 11 1 -0.000515926 0.001365859 0.000925445 12 1 0.001991974 -0.001387148 0.003028150 13 6 0.002361055 -0.000496211 0.009294489 14 6 0.020160953 0.015255521 0.025315824 15 1 -0.000516483 -0.001366082 0.000923514 16 1 0.001989732 0.001384385 0.003025787 17 16 -0.036214427 -0.000022297 -0.045314436 18 8 -0.002681533 0.000033650 -0.018140266 19 8 -0.010177333 0.000017176 -0.000813466 ------------------------------------------------------------------- Cartesian Forces: Max 0.045314436 RMS 0.010793034 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 = 0.001592178 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.41950 # 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 -1.825237 -1.409083 -0.108960 2 6 0 -2.908145 -0.701077 0.418340 3 6 0 -2.908193 0.700706 0.418757 4 6 0 -1.825358 1.409095 -0.108179 5 1 0 -1.820374 -2.497109 -0.091420 6 1 0 -3.751523 -1.240984 0.846958 7 1 0 -3.751593 1.240303 0.847722 8 1 0 -1.820589 2.497111 -0.090039 9 6 0 -0.722345 0.709745 -0.614321 10 6 0 0.631226 1.278507 -0.821363 11 1 0 0.995754 1.208163 -1.858395 12 1 0 0.733123 2.328757 -0.537226 13 6 0 -0.722265 -0.709358 -0.614668 14 6 0 0.631390 -1.277869 -0.821918 15 1 0 0.995889 -1.207123 -1.858935 16 1 0 0.733378 -2.328232 -0.538188 17 16 0 1.652491 0.000035 0.220193 18 8 0 1.381967 -0.000735 1.643645 19 8 0 3.038165 0.000108 -0.187376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397143 0.000000 3 C 2.429504 1.401783 0.000000 4 C 2.818179 2.429501 1.397142 0.000000 5 H 1.088178 2.160748 3.416087 3.906244 0.000000 6 H 2.156992 1.089266 2.159797 3.412524 2.487517 7 H 3.412526 2.159798 1.089266 2.156993 4.310434 8 H 3.906243 3.416084 2.160747 1.088178 4.994221 9 C 2.441555 2.799022 2.417698 1.400681 3.429724 10 C 3.710104 4.240609 3.794633 2.561346 4.560531 11 H 4.227114 4.906032 4.547937 3.326004 4.978134 12 H 4.549733 4.832374 4.101663 2.752397 5.477963 13 C 1.400680 2.417695 2.799023 2.441555 2.162334 14 C 2.561355 3.794632 4.240599 3.710096 2.833959 15 H 3.325951 4.547917 4.906073 4.227195 3.566443 16 H 2.752377 4.101618 4.832313 4.549687 2.598032 17 S 3.766769 4.618466 4.618464 3.766791 4.288780 18 O 3.916788 4.516294 4.516397 3.917071 4.415578 19 O 5.064054 6.018069 6.018089 5.064126 5.463580 6 7 8 9 10 6 H 0.000000 7 H 2.481287 0.000000 8 H 4.310432 2.487517 0.000000 9 C 3.888007 3.405203 2.162335 0.000000 10 C 5.323497 4.690034 2.833943 1.482738 0.000000 11 H 5.987812 5.464559 3.566547 2.178992 1.101482 12 H 5.896700 4.818246 2.598032 2.178424 1.092768 13 C 3.405200 3.888006 3.429723 1.419103 2.413766 14 C 4.690036 5.323479 4.560518 2.413774 2.556376 15 H 5.464515 5.987860 4.978242 2.859331 2.718067 16 H 4.818202 5.896622 5.477913 3.369604 3.619280 17 S 5.579994 5.579981 4.288814 2.615330 1.939668 18 O 5.340941 5.341078 4.416024 3.167226 2.876863 19 O 6.979256 6.979278 5.463697 3.850623 2.798141 11 12 13 14 15 11 H 0.000000 12 H 1.752196 0.000000 13 C 2.859253 3.369613 0.000000 14 C 2.717977 3.619275 1.482747 0.000000 15 H 2.415286 3.783967 2.178996 1.101484 0.000000 16 H 3.783898 4.656989 2.178417 1.092780 1.752190 17 S 2.492269 2.615696 2.615282 1.939506 2.492214 18 O 3.724900 3.256337 3.167004 2.876359 3.724580 19 O 2.902265 3.295181 3.850552 2.797934 2.902138 16 17 18 19 16 H 0.000000 17 S 2.615481 0.000000 18 O 3.255504 1.448931 0.000000 19 O 3.294887 1.444369 2.468933 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2526058 0.7295388 0.6747961 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3851098186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.614840804441E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-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 0.001442409 -0.000727299 -0.003055627 2 6 -0.000928565 0.001170612 -0.002910984 3 6 -0.000929319 -0.001169559 -0.002914109 4 6 0.001442144 0.000729159 -0.003056918 5 1 -0.000040047 -0.000057355 -0.000236337 6 1 0.000057713 -0.000074304 -0.000180861 7 1 0.000057461 0.000074373 -0.000181361 8 1 -0.000040209 0.000057487 -0.000236663 9 6 0.002936847 0.000521439 0.009305031 10 6 0.017361108 -0.012485609 0.023200497 11 1 -0.000309808 0.001351346 0.001027868 12 1 0.001786977 -0.001197656 0.002934292 13 6 0.002932977 -0.000525947 0.009299785 14 6 0.017342996 0.012459859 0.023180829 15 1 -0.000310468 -0.001351642 0.001025767 16 1 0.001784682 0.001194755 0.002931692 17 16 -0.031700245 -0.000018409 -0.040963092 18 8 -0.003378237 0.000032293 -0.017389137 19 8 -0.009508414 0.000016457 -0.001780671 ------------------------------------------------------------------- Cartesian Forces: Max 0.040963092 RMS 0.009686289 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 = 0.000002160 at pt 29 Maximum DWI gradient std dev = 0.001615687 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 3.66373 # 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 -1.824367 -1.409566 -0.110753 2 6 0 -2.908671 -0.700432 0.416416 3 6 0 -2.908720 0.700062 0.416831 4 6 0 -1.824489 1.409579 -0.109973 5 1 0 -1.820704 -2.497569 -0.093296 6 1 0 -3.751211 -1.241469 0.845355 7 1 0 -3.751283 1.240788 0.846115 8 1 0 -1.820920 2.497572 -0.091917 9 6 0 -0.720365 0.710065 -0.608460 10 6 0 0.641284 1.271567 -0.807413 11 1 0 0.994148 1.218336 -1.850899 12 1 0 0.745628 2.320578 -0.515606 13 6 0 -0.720287 -0.709681 -0.608810 14 6 0 0.641435 -1.270946 -0.807981 15 1 0 0.994277 -1.217298 -1.851454 16 1 0 0.745865 -2.320075 -0.516588 17 16 0 1.645552 0.000031 0.211047 18 8 0 1.380205 -0.000720 1.635652 19 8 0 3.033862 0.000116 -0.188464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398747 0.000000 3 C 2.429958 1.400494 0.000000 4 C 2.819144 2.429955 1.398747 0.000000 5 H 1.088149 2.161754 3.415970 3.907185 0.000000 6 H 2.157574 1.089304 2.159391 3.413644 2.487109 7 H 3.413646 2.159391 1.089304 2.157575 4.311025 8 H 3.907185 3.415968 2.161753 1.088149 4.995141 9 C 2.441182 2.797956 2.416654 1.398891 3.430023 10 C 3.708536 4.241311 3.798409 2.566223 4.558260 11 H 4.228238 4.904527 4.543520 3.318449 4.982018 12 H 4.547829 4.832088 4.104847 2.756802 5.475303 13 C 1.398890 2.416651 2.797955 2.441180 2.161762 14 C 2.566228 3.798406 4.241301 3.708532 2.842096 15 H 3.318398 4.543500 4.904567 4.228319 3.557293 16 H 2.756778 4.104800 4.832028 4.547788 2.607290 17 S 3.759103 4.612350 4.612351 3.759130 4.283172 18 O 3.912040 4.513379 4.513479 3.912315 4.412406 19 O 5.059213 6.014179 6.014199 5.059281 5.460247 6 7 8 9 10 6 H 0.000000 7 H 2.482257 0.000000 8 H 4.311024 2.487109 0.000000 9 C 3.886913 3.403516 2.161763 0.000000 10 C 5.323627 4.693586 2.842089 1.486255 0.000000 11 H 5.986556 5.458342 3.557396 2.177509 1.102819 12 H 5.895927 4.821042 2.607299 2.179796 1.093829 13 C 3.403512 3.886911 3.430021 1.419746 2.412190 14 C 4.693584 5.323609 4.558253 2.412201 2.542513 15 H 5.458299 5.986603 4.982125 2.863523 2.721962 16 H 4.820994 5.895850 5.475259 3.367495 3.604915 17 S 5.573933 5.573923 4.283214 2.602557 1.913797 18 O 5.338114 5.338247 4.412840 3.154940 2.851891 19 O 6.974779 6.974799 5.460359 3.843780 2.779230 11 12 13 14 15 11 H 0.000000 12 H 1.749201 0.000000 13 C 2.863446 3.367501 0.000000 14 C 2.721876 3.604911 1.486262 0.000000 15 H 2.435634 3.789840 2.177515 1.102820 0.000000 16 H 3.789773 4.640653 2.179788 1.093841 1.749198 17 S 2.481978 2.592840 2.602509 1.913649 2.481927 18 O 3.713647 3.227851 3.154727 2.851420 3.713342 19 O 2.899687 3.275298 3.843714 2.779048 2.899576 16 17 18 19 16 H 0.000000 17 S 2.592640 0.000000 18 O 3.227062 1.449106 0.000000 19 O 3.275039 1.444650 2.462109 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2709241 0.7320275 0.6760500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7722244874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.656404866077E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001299495 -0.000790174 -0.002608705 2 6 -0.000736992 0.000863102 -0.003163656 3 6 -0.000737650 -0.000861761 -0.003166763 4 6 0.001299737 0.000791670 -0.002609810 5 1 -0.000046378 -0.000064316 -0.000260054 6 1 0.000024604 -0.000055796 -0.000243382 7 1 0.000024375 0.000055924 -0.000243910 8 1 -0.000046472 0.000064452 -0.000260320 9 6 0.003327873 0.000510307 0.009194731 10 6 0.014371823 -0.009385713 0.020706188 11 1 -0.000156796 0.001355905 0.001069315 12 1 0.001537141 -0.000984577 0.002798967 13 6 0.003323724 -0.000515277 0.009189176 14 6 0.014354042 0.009359679 0.020684858 15 1 -0.000157565 -0.001356253 0.001067059 16 1 0.001534875 0.000981617 0.002796186 17 16 -0.026609725 -0.000014970 -0.035939411 18 8 -0.004020815 0.000030573 -0.016222015 19 8 -0.008585295 0.000015608 -0.002788454 ------------------------------------------------------------------- Cartesian Forces: Max 0.035939411 RMS 0.008446419 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 = 0.000001966 at pt 33 Maximum DWI gradient std dev = 0.001738036 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 = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 3.90791 # 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 -1.823463 -1.410150 -0.112482 2 6 0 -2.909152 -0.699894 0.414030 3 6 0 -2.909200 0.699525 0.414443 4 6 0 -1.823584 1.410164 -0.111703 5 1 0 -1.821126 -2.498141 -0.095638 6 1 0 -3.751158 -1.241865 0.842943 7 1 0 -3.751232 1.241186 0.843699 8 1 0 -1.821343 2.498146 -0.094261 9 6 0 -0.717864 0.710417 -0.601840 10 6 0 0.650652 1.265899 -0.793272 11 1 0 0.993367 1.230164 -1.842150 12 1 0 0.757687 2.313112 -0.492063 13 6 0 -0.717789 -0.710036 -0.602195 14 6 0 0.650791 -1.265296 -0.793856 15 1 0 0.993489 -1.229128 -1.842725 16 1 0 0.757905 -2.312635 -0.493070 17 16 0 1.639014 0.000028 0.201961 18 8 0 1.377849 -0.000704 1.627198 19 8 0 3.029481 0.000124 -0.190272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400143 0.000000 3 C 2.430474 1.399419 0.000000 4 C 2.820314 2.430472 1.400143 0.000000 5 H 1.088124 2.162696 3.416015 3.908339 0.000000 6 H 2.158047 1.089346 2.159052 3.414696 2.486802 7 H 3.414697 2.159052 1.089346 2.158048 4.311639 8 H 3.908339 3.416013 2.162695 1.088124 4.996287 9 C 2.441029 2.796911 2.415555 1.397318 3.430491 10 C 3.707554 4.241948 3.801566 2.570446 4.556795 11 H 4.230548 4.903582 4.539143 3.310900 4.987177 12 H 4.546328 4.831657 4.107490 2.760969 5.473170 13 C 1.397316 2.415551 2.796909 2.441027 2.161312 14 C 2.570444 3.801560 4.241939 3.707553 2.849173 15 H 3.310850 4.539123 4.903621 4.230627 3.547502 16 H 2.760939 4.107441 4.831599 4.546290 2.616059 17 S 3.751829 4.606591 4.606593 3.751860 4.278082 18 O 3.906587 4.509880 4.509976 3.906853 4.408945 19 O 5.054303 6.010205 6.010222 5.054367 5.456984 6 7 8 9 10 6 H 0.000000 7 H 2.483051 0.000000 8 H 4.311638 2.486803 0.000000 9 C 3.885831 3.401855 2.161313 0.000000 10 C 5.323722 4.696474 2.849176 1.489309 0.000000 11 H 5.985914 5.452075 3.547603 2.176423 1.104027 12 H 5.894895 4.823239 2.616081 2.181269 1.094915 13 C 3.401852 3.885827 3.430490 1.420453 2.411112 14 C 4.696469 5.323706 4.556794 2.411126 2.531196 15 H 5.452032 5.985959 4.987282 2.868861 2.728379 16 H 4.823186 5.894820 5.473132 3.365793 3.592705 17 S 5.568403 5.568398 4.278131 2.589522 1.889386 18 O 5.335002 5.335132 4.409365 3.141070 2.826973 19 O 6.970447 6.970466 5.457088 3.836209 2.761272 11 12 13 14 15 11 H 0.000000 12 H 1.746727 0.000000 13 C 2.868783 3.365796 0.000000 14 C 2.728296 3.592703 1.489315 0.000000 15 H 2.459292 3.798336 2.176430 1.104027 0.000000 16 H 3.798273 4.625747 2.181261 1.094926 1.746726 17 S 2.471534 2.570752 2.589475 1.889254 2.471491 18 O 3.701248 3.198377 3.140867 2.826537 3.700963 19 O 2.896111 3.256077 3.836149 2.761117 2.896019 16 17 18 19 16 H 0.000000 17 S 2.570570 0.000000 18 O 3.197638 1.448968 0.000000 19 O 3.255856 1.444730 2.455827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889866 0.7346153 0.6772321 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1588362070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.692502816628E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001177724 -0.000804365 -0.002139413 2 6 -0.000585466 0.000610090 -0.003374452 3 6 -0.000585971 -0.000608450 -0.003377564 4 6 0.001178549 0.000805450 -0.002140297 5 1 -0.000049700 -0.000066555 -0.000277517 6 1 -0.000012563 -0.000037289 -0.000310023 7 1 -0.000012767 0.000037488 -0.000310582 8 1 -0.000049712 0.000066685 -0.000277721 9 6 0.003529822 0.000474350 0.008944732 10 6 0.011318470 -0.006142037 0.017944425 11 1 -0.000061895 0.001373799 0.001055519 12 1 0.001249826 -0.000758894 0.002620163 13 6 0.003525482 -0.000479811 0.008938904 14 6 0.011301741 0.006116862 0.017922137 15 1 -0.000062749 -0.001374158 0.001053149 16 1 0.001247685 0.000755971 0.002617275 17 16 -0.021125263 -0.000012212 -0.030443477 18 8 -0.004560551 0.000028476 -0.014646278 19 8 -0.007422665 0.000014600 -0.003798981 ------------------------------------------------------------------- Cartesian Forces: Max 0.030443477 RMS 0.007131801 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001712 at pt 33 Maximum DWI gradient std dev = 0.001978550 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 = 0.24412 NET REACTION COORDINATE UP TO THIS POINT = 4.15203 # 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 -1.822497 -1.410833 -0.114113 2 6 0 -2.909615 -0.699451 0.411051 3 6 0 -2.909664 0.699085 0.411461 4 6 0 -1.822617 1.410848 -0.113334 5 1 0 -1.821646 -2.498821 -0.098532 6 1 0 -3.751499 -1.242150 0.839399 7 1 0 -3.751575 1.241473 0.840148 8 1 0 -1.821862 2.498826 -0.097157 9 6 0 -0.714814 0.710794 -0.594304 10 6 0 0.659113 1.261971 -0.779008 11 1 0 0.993117 1.244350 -1.832220 12 1 0 0.768853 2.306674 -0.466285 13 6 0 -0.714743 -0.710418 -0.594664 14 6 0 0.659238 -1.261389 -0.779611 15 1 0 0.993230 -1.243318 -1.832819 16 1 0 0.769050 -2.306226 -0.467323 17 16 0 1.633091 0.000024 0.193041 18 8 0 1.374766 -0.000687 1.618348 19 8 0 3.025123 0.000133 -0.193050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401316 0.000000 3 C 2.431031 1.398536 0.000000 4 C 2.821681 2.431030 1.401317 0.000000 5 H 1.088100 2.163581 3.416208 3.909697 0.000000 6 H 2.158399 1.089390 2.158751 3.415653 2.486617 7 H 3.415653 2.158751 1.089390 2.158401 4.312255 8 H 3.909696 3.416206 2.163579 1.088099 4.997647 9 C 2.441074 2.795833 2.414346 1.395935 3.431107 10 C 3.707338 4.242551 3.803975 2.573766 4.556399 11 H 4.234332 4.903259 4.534658 3.303127 4.993985 12 H 4.545215 4.830904 4.109291 2.764561 5.471627 13 C 1.395933 2.414342 2.795830 2.441072 2.160964 14 C 2.573758 3.803967 4.242544 3.707342 2.854802 15 H 3.303079 4.534639 4.903295 4.234409 3.536604 16 H 2.764525 4.109239 4.830848 4.545182 2.623891 17 S 3.745123 4.601410 4.601415 3.745157 4.273693 18 O 3.900311 4.505748 4.505841 3.900565 4.405156 19 O 5.049403 6.006287 6.006302 5.049461 5.453886 6 7 8 9 10 6 H 0.000000 7 H 2.483623 0.000000 8 H 4.312254 2.486618 0.000000 9 C 3.884707 3.400175 2.160966 0.000000 10 C 5.323848 4.698537 2.854815 1.491840 0.000000 11 H 5.985951 5.445517 3.536703 2.175809 1.105046 12 H 5.893432 4.824488 2.623925 2.182771 1.096012 13 C 3.400171 3.884702 3.431105 1.421212 2.410764 14 C 4.698528 5.323834 4.556405 2.410781 2.523360 15 H 5.445476 5.985993 4.994088 2.875741 2.738362 16 H 4.824431 5.893360 5.471597 3.364577 3.583470 17 S 5.563684 5.563683 4.273749 2.576386 1.867089 18 O 5.331659 5.331785 4.405560 3.125440 2.802459 19 O 6.966479 6.966495 5.453983 3.827946 2.744738 11 12 13 14 15 11 H 0.000000 12 H 1.744880 0.000000 13 C 2.875665 3.364578 0.000000 14 C 2.738282 3.583471 1.491844 0.000000 15 H 2.487668 3.810538 2.175818 1.105045 0.000000 16 H 3.810477 4.612900 2.182764 1.096023 1.744881 17 S 2.461625 2.549951 2.576340 1.866977 2.461591 18 O 3.688115 3.168081 3.125250 2.802063 3.687853 19 O 2.892059 3.238139 3.827894 2.744613 2.891989 16 17 18 19 16 H 0.000000 17 S 2.549791 0.000000 18 O 3.167400 1.448527 0.000000 19 O 3.237960 1.444583 2.450478 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3064001 0.7372815 0.6782946 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5355691729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000207 0.000000 0.000631 Rot= 1.000000 0.000000 0.000073 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.723056185103E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.32D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001063658 -0.000769626 -0.001656921 2 6 -0.000496109 0.000412207 -0.003529972 3 6 -0.000496430 -0.000410267 -0.003533086 4 6 0.001065105 0.000770252 -0.001657532 5 1 -0.000050177 -0.000063865 -0.000284233 6 1 -0.000053591 -0.000020023 -0.000377701 7 1 -0.000053766 0.000020300 -0.000378289 8 1 -0.000050092 0.000063983 -0.000284378 9 6 0.003536758 0.000423588 0.008530294 10 6 0.008359110 -0.002999947 0.015065462 11 1 -0.000024351 0.001392366 0.000996570 12 1 0.000939479 -0.000537395 0.002397428 13 6 0.003532385 -0.000429508 0.008524311 14 6 0.008344244 0.002976899 0.015043222 15 1 -0.000025239 -0.001392677 0.000994157 16 1 0.000937565 0.000534612 0.002394526 17 16 -0.015535950 -0.000010282 -0.024776844 18 8 -0.004928936 0.000025991 -0.012712218 19 8 -0.006063662 0.000013393 -0.004754799 ------------------------------------------------------------------- Cartesian Forces: Max 0.024776844 RMS 0.005829152 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 = 0.002349810 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 = 0.24400 NET REACTION COORDINATE UP TO THIS POINT = 4.39604 # 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 -1.821456 -1.411598 -0.115576 2 6 0 -2.910126 -0.699095 0.407333 3 6 0 -2.910175 0.698730 0.407740 4 6 0 -1.821575 1.411613 -0.114798 5 1 0 -1.822264 -2.499587 -0.102006 6 1 0 -3.752439 -1.242297 0.834309 7 1 0 -3.752517 1.241624 0.835051 8 1 0 -1.822479 2.499594 -0.100632 9 6 0 -0.711226 0.711189 -0.585746 10 6 0 0.666370 1.260299 -0.764777 11 1 0 0.992978 1.261585 -1.821247 12 1 0 0.778466 2.301641 -0.438180 13 6 0 -0.711159 -0.710819 -0.586112 14 6 0 0.666481 -1.259740 -0.765403 15 1 0 0.993080 -1.260556 -1.821874 16 1 0 0.778641 -2.301225 -0.439253 17 16 0 1.628088 0.000020 0.184470 18 8 0 1.370860 -0.000667 1.609289 19 8 0 3.020980 0.000143 -0.197097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402247 0.000000 3 C 2.431595 1.397826 0.000000 4 C 2.823210 2.431595 1.402248 0.000000 5 H 1.088075 2.164403 3.416523 3.911221 0.000000 6 H 2.158620 1.089435 2.158462 3.416471 2.486572 7 H 3.416470 2.158461 1.089434 2.158622 4.312843 8 H 3.911221 3.416522 2.164402 1.088074 4.999182 9 C 2.441289 2.794686 2.412996 1.394726 3.431835 10 C 3.708069 4.243158 3.805500 2.575895 4.557336 11 H 4.239842 4.903576 4.529878 3.294872 5.002779 12 H 4.544426 4.829599 4.109864 2.767118 5.470704 13 C 1.394724 2.412991 2.794681 2.441286 2.160695 14 C 2.575882 3.805490 4.243152 3.708077 2.858526 15 H 3.294827 4.529859 4.903610 4.239915 3.524104 16 H 2.767077 4.109810 4.829544 4.544399 2.630170 17 S 3.739258 4.597153 4.597160 3.739295 4.270250 18 O 3.893170 4.501038 4.501127 3.893412 4.401043 19 O 5.044685 6.002691 6.002704 5.044736 5.451120 6 7 8 9 10 6 H 0.000000 7 H 2.483921 0.000000 8 H 4.312843 2.486572 0.000000 9 C 3.883509 3.398452 2.160697 0.000000 10 C 5.324090 4.699613 2.858550 1.493769 0.000000 11 H 5.986684 5.438386 3.524199 2.175709 1.105805 12 H 5.891335 4.824372 2.630217 2.184147 1.097098 13 C 3.398448 3.883503 3.431833 1.422008 2.411393 14 C 4.699600 5.324079 4.557350 2.411413 2.520039 15 H 5.438345 5.986723 5.002877 2.884519 2.752981 16 H 4.824312 5.891267 5.470681 3.363897 3.578131 17 S 5.560190 5.560193 4.270312 2.563471 1.847775 18 O 5.328268 5.328389 4.401427 3.108054 2.778945 19 O 6.963237 6.963251 5.451207 3.819162 2.730283 11 12 13 14 15 11 H 0.000000 12 H 1.743733 0.000000 13 C 2.884445 3.363894 0.000000 14 C 2.752905 3.578135 1.493771 0.000000 15 H 2.522141 3.827521 2.175719 1.105803 0.000000 16 H 3.827462 4.602866 2.184139 1.097107 1.743736 17 S 2.453123 2.531207 2.563429 1.847686 2.453102 18 O 3.674868 3.137465 3.107878 2.778592 3.674632 19 O 2.888233 3.222403 3.819118 2.730191 2.888190 16 17 18 19 16 H 0.000000 17 S 2.531071 0.000000 18 O 3.136848 1.447852 0.000000 19 O 3.222269 1.444210 2.446616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225840 0.7399646 0.6791650 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8875506653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000161 0.000000 0.000660 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748409925023E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-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 0.000940454 -0.000689060 -0.001178891 2 6 -0.000492096 0.000266877 -0.003616924 3 6 -0.000492206 -0.000264658 -0.003619983 4 6 0.000942481 0.000689206 -0.001179183 5 1 -0.000047784 -0.000056403 -0.000274935 6 1 -0.000097045 -0.000005455 -0.000441072 7 1 -0.000097185 0.000005809 -0.000441679 8 1 -0.000047594 0.000056498 -0.000275018 9 6 0.003351642 0.000363455 0.007937837 10 6 0.005707914 -0.000291277 0.012287712 11 1 -0.000034540 0.001391424 0.000907803 12 1 0.000632063 -0.000343026 0.002136136 13 6 0.003347460 -0.000369709 0.007931926 14 6 0.005695649 0.000271513 0.012266724 15 1 -0.000035384 -0.001391615 0.000905435 16 1 0.000630474 0.000340476 0.002133335 17 16 -0.010263328 -0.000009156 -0.019356424 18 8 -0.005037807 0.000023156 -0.010549566 19 8 -0.004603168 0.000011944 -0.005573234 ------------------------------------------------------------------- Cartesian Forces: Max 0.019356424 RMS 0.004650509 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000902 at pt 33 Maximum DWI gradient std dev = 0.002842034 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 = 0.24385 NET REACTION COORDINATE UP TO THIS POINT = 4.63989 # 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 -1.820368 -1.412402 -0.116765 2 6 0 -2.910806 -0.698814 0.402766 3 6 0 -2.910855 0.698453 0.403169 4 6 0 -1.820484 1.412417 -0.115987 5 1 0 -1.822960 -2.500393 -0.105924 6 1 0 -3.754240 -1.242293 0.827275 7 1 0 -3.754320 1.241626 0.828008 8 1 0 -1.823171 2.500401 -0.104551 9 6 0 -0.707214 0.711585 -0.576227 10 6 0 0.672132 1.261213 -0.750832 11 1 0 0.992449 1.282167 -1.809483 12 1 0 0.785788 2.298300 -0.408151 13 6 0 -0.707152 -0.711223 -0.576600 14 6 0 0.672230 -1.260676 -0.751483 15 1 0 0.992539 -1.281139 -1.810143 16 1 0 0.785943 -2.297919 -0.409265 17 16 0 1.624347 0.000016 0.176498 18 8 0 1.366185 -0.000647 1.600374 19 8 0 3.017327 0.000154 -0.202671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402916 0.000000 3 C 2.432118 1.397267 0.000000 4 C 2.824818 2.432119 1.402917 0.000000 5 H 1.088048 2.165146 3.416914 3.912823 0.000000 6 H 2.158705 1.089476 2.158161 3.417109 2.486668 7 H 3.417107 2.158160 1.089476 2.158707 4.313360 8 H 3.912823 3.416914 2.165145 1.088048 5.000794 9 C 2.441625 2.793469 2.411518 1.393684 3.432619 10 C 3.709827 4.243812 3.806076 2.576631 4.559722 11 H 4.247109 4.904460 4.524636 3.285953 5.013621 12 H 4.543816 4.827535 4.108884 2.768177 5.470317 13 C 1.393682 2.411514 2.793464 2.441622 2.160484 14 C 2.576613 3.806064 4.243808 3.709839 2.860003 15 H 3.285910 4.524618 4.904489 4.247176 3.509697 16 H 2.768132 4.108829 4.827484 4.543794 2.634271 17 S 3.734567 4.594254 4.594262 3.734606 4.267989 18 O 3.885324 4.496038 4.496122 3.885550 4.396684 19 O 5.040436 5.999823 5.999834 5.040478 5.448897 6 7 8 9 10 6 H 0.000000 7 H 2.483918 0.000000 8 H 4.313361 2.486668 0.000000 9 C 3.882244 3.396715 2.160486 0.000000 10 C 5.324541 4.699638 2.860036 1.495050 0.000000 11 H 5.988025 5.430452 3.509787 2.176084 1.106248 12 H 5.888458 4.822575 2.634329 2.185171 1.098134 13 C 3.396710 3.882238 3.432617 1.422808 2.413149 14 C 4.699622 5.324532 4.559742 2.413171 2.521889 15 H 5.430414 5.988059 5.013712 2.895282 2.772788 16 H 4.822513 5.888395 5.470302 3.363704 3.577295 17 S 5.558420 5.558427 4.268055 2.551294 1.832286 18 O 5.325234 5.325350 4.397045 3.089312 2.757203 19 O 6.961220 6.961232 5.448971 3.810235 2.718583 11 12 13 14 15 11 H 0.000000 12 H 1.743263 0.000000 13 C 2.895212 3.363700 0.000000 14 C 2.772716 3.577301 1.495051 0.000000 15 H 2.563306 3.849768 2.176093 1.106244 0.000000 16 H 3.849711 4.596219 2.185163 1.098142 1.743268 17 S 2.446902 2.515373 2.551256 1.832218 2.446893 18 O 3.662296 3.107441 3.089152 2.756897 3.662089 19 O 2.885401 3.209901 3.810201 2.718523 2.885385 16 17 18 19 16 H 0.000000 17 S 2.515263 0.000000 18 O 3.106894 1.447090 0.000000 19 O 3.209813 1.443664 2.444840 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368947 0.7425447 0.6797547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1961502314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.769325516854E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000792281 -0.000572861 -0.000733997 2 6 -0.000587436 0.000167633 -0.003628690 3 6 -0.000587354 -0.000165191 -0.003631582 4 6 0.000794732 0.000572559 -0.000733946 5 1 -0.000042583 -0.000045301 -0.000245717 6 1 -0.000139480 0.000005074 -0.000492763 7 1 -0.000139584 -0.000004653 -0.000493366 8 1 -0.000042296 0.000045365 -0.000245742 9 6 0.003000822 0.000297646 0.007186512 10 6 0.003585433 0.001650308 0.009858180 11 1 -0.000072020 0.001348308 0.000808045 12 1 0.000364125 -0.000198536 0.001852472 13 6 0.002997083 -0.000304017 0.007180995 14 6 0.003576167 -0.001666129 0.009839546 15 1 -0.000072739 -0.001348325 0.000805816 16 1 0.000362920 0.000196279 0.001849887 17 16 -0.005791122 -0.000008502 -0.014635098 18 8 -0.004802268 0.000020090 -0.008381602 19 8 -0.003196680 0.000010252 -0.006158950 ------------------------------------------------------------------- Cartesian Forces: Max 0.014635098 RMS 0.003695910 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000441 at pt 33 Maximum DWI gradient std dev = 0.003448738 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 = 0.24376 NET REACTION COORDINATE UP TO THIS POINT = 4.88365 # 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 -1.819313 -1.413179 -0.117566 2 6 0 -2.911839 -0.698597 0.397321 3 6 0 -2.911888 0.698239 0.397720 4 6 0 -1.819424 1.413193 -0.116788 5 1 0 -1.823686 -2.501163 -0.109918 6 1 0 -3.757144 -1.242155 0.818081 7 1 0 -3.757226 1.241496 0.818803 8 1 0 -1.823890 2.501173 -0.108545 9 6 0 -0.703016 0.711957 -0.566021 10 6 0 0.676314 1.264526 -0.737394 11 1 0 0.991130 1.305604 -1.797240 12 1 0 0.790418 2.296591 -0.377113 13 6 0 -0.702959 -0.711605 -0.566402 14 6 0 0.676400 -1.264010 -0.738072 15 1 0 0.991208 -1.304574 -1.797935 16 1 0 0.790554 -2.296245 -0.378273 17 16 0 1.622081 0.000012 0.169336 18 8 0 1.361062 -0.000626 1.592012 19 8 0 3.014423 0.000164 -0.209854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403335 0.000000 3 C 2.432555 1.396835 0.000000 4 C 2.826372 2.432557 1.403337 0.000000 5 H 1.088020 2.165783 3.417317 3.914365 0.000000 6 H 2.158675 1.089512 2.157844 3.417545 2.486875 7 H 3.417542 2.157843 1.089512 2.158677 4.313769 8 H 3.914365 3.417317 2.165782 1.088020 5.002336 9 C 2.442014 2.792237 2.410000 1.392807 3.433376 10 C 3.712471 4.244558 3.805832 2.576037 4.563348 11 H 4.255780 4.905719 4.518881 3.276386 5.026104 12 H 4.543176 4.824687 4.106356 2.767569 5.470226 13 C 1.392804 2.409996 2.792231 2.442010 2.160307 14 C 2.576016 3.805820 4.244556 3.712486 2.859293 15 H 3.276348 4.518864 4.905743 4.255839 3.493544 16 H 2.767522 4.106304 4.824642 4.543159 2.635954 17 S 3.731301 4.593088 4.593098 3.731341 4.266985 18 O 3.877208 4.491340 4.491419 3.877418 4.392251 19 O 5.036969 5.998125 5.998134 5.037002 5.447378 6 7 8 9 10 6 H 0.000000 7 H 2.483652 0.000000 8 H 4.313770 2.486875 0.000000 9 C 3.880978 3.395048 2.160310 0.000000 10 C 5.325271 4.698783 2.859331 1.495745 0.000000 11 H 5.989748 5.421685 3.493625 2.176797 1.106376 12 H 5.884856 4.819181 2.636018 2.185657 1.099082 13 C 3.395044 3.880972 3.433374 1.423562 2.415932 14 C 4.698766 5.325266 4.563371 2.415954 2.528536 15 H 5.421650 5.989776 5.026184 2.907645 2.797173 16 H 4.819121 5.884803 5.470218 3.363819 3.580658 17 S 5.558769 5.558779 4.267053 2.540411 1.820887 18 O 5.323194 5.323306 4.392586 3.070065 2.737814 19 O 6.960900 6.960910 5.447438 3.801691 2.709919 11 12 13 14 15 11 H 0.000000 12 H 1.743301 0.000000 13 C 2.907581 3.363814 0.000000 14 C 2.797107 3.580666 1.495745 0.000000 15 H 2.610178 3.876524 2.176807 1.106372 0.000000 16 H 3.876469 4.592836 2.185648 1.099089 1.743306 17 S 2.443376 2.502907 2.540377 1.820838 2.443378 18 O 3.651043 3.079009 3.069923 2.737552 3.650865 19 O 2.884039 3.201211 3.801667 2.709890 2.884050 16 17 18 19 16 H 0.000000 17 S 2.502820 0.000000 18 O 3.078534 1.446423 0.000000 19 O 3.201165 1.443053 2.445470 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3490058 0.7448653 0.6799913 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4471930429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000015 0.000000 0.000655 Rot= 1.000000 0.000000 0.000111 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786746461014E-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=6.13D-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 0.000612598 -0.000439265 -0.000354263 2 6 -0.000772133 0.000104367 -0.003573261 3 6 -0.000771912 -0.000101791 -0.003575835 4 6 0.000615230 0.000438608 -0.000353884 5 1 -0.000035370 -0.000032910 -0.000197702 6 1 -0.000176196 0.000011053 -0.000526252 7 1 -0.000176263 -0.000010593 -0.000526814 8 1 -0.000035011 0.000032939 -0.000197670 9 6 0.002541726 0.000231806 0.006340782 10 6 0.002100819 0.002676228 0.007935951 11 1 -0.000111593 0.001250846 0.000713134 12 1 0.000167471 -0.000112977 0.001571391 13 6 0.002538626 -0.000238019 0.006335990 14 6 0.002094424 -0.002688195 0.007920318 15 1 -0.000112137 -0.001250690 0.000711118 16 1 0.000166650 0.000111032 0.001569117 17 16 -0.002445806 -0.000007806 -0.010896305 18 8 -0.004190250 0.000016981 -0.006447925 19 8 -0.002010873 0.000008385 -0.006447890 ------------------------------------------------------------------- Cartesian Forces: Max 0.010896305 RMS 0.002990534 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 = 0.004195918 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 = 0.24382 NET REACTION COORDINATE UP TO THIS POINT = 5.12747 # 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 -1.818407 -1.413863 -0.117914 2 6 0 -2.913447 -0.698426 0.391022 3 6 0 -2.913495 0.698073 0.391417 4 6 0 -1.818514 1.413877 -0.117135 5 1 0 -1.824385 -2.501831 -0.113479 6 1 0 -3.761316 -1.241934 0.806737 7 1 0 -3.761398 1.241285 0.807448 8 1 0 -1.824582 2.501841 -0.112105 9 6 0 -0.698910 0.712283 -0.555476 10 6 0 0.679135 1.269522 -0.724477 11 1 0 0.988905 1.330742 -1.784720 12 1 0 0.792613 2.296032 -0.346023 13 6 0 -0.698858 -0.711942 -0.555865 14 6 0 0.679211 -1.269025 -0.725179 15 1 0 0.988973 -1.329706 -1.785452 16 1 0 0.792735 -2.295722 -0.347229 17 16 0 1.621255 0.000007 0.163035 18 8 0 1.356055 -0.000605 1.584471 19 8 0 3.012367 0.000174 -0.218535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403559 0.000000 3 C 2.432881 1.396499 0.000000 4 C 2.827740 2.432884 1.403561 0.000000 5 H 1.087993 2.166298 3.417670 3.915714 0.000000 6 H 2.158572 1.089542 2.157526 3.417798 2.487134 7 H 3.417795 2.157524 1.089541 2.158574 4.314052 8 H 3.915713 3.417671 2.166297 1.087993 5.003672 9 C 2.442383 2.791081 2.408568 1.392082 3.434033 10 C 3.715669 4.245445 3.805097 2.574481 4.567717 11 H 4.265220 4.907110 4.512713 3.266398 5.039471 12 H 4.542333 4.821296 4.102747 2.765606 5.470123 13 C 1.392079 2.408564 2.791076 2.442380 2.160144 14 C 2.574461 3.805086 4.245445 3.715685 2.856919 15 H 3.266366 4.512697 4.907128 4.265268 3.476256 16 H 2.765560 4.102700 4.821260 4.542322 2.635610 17 S 3.729509 4.593834 4.593845 3.729549 4.267094 18 O 3.869448 4.487752 4.487827 3.869640 4.387980 19 O 5.034482 5.997906 5.997912 5.034506 5.446581 6 7 8 9 10 6 H 0.000000 7 H 2.483219 0.000000 8 H 4.314053 2.487134 0.000000 9 C 3.879809 3.393559 2.160147 0.000000 10 C 5.326315 4.697438 2.856958 1.496022 0.000000 11 H 5.991570 5.412275 3.476324 2.177671 1.106265 12 H 5.880844 4.814770 2.635675 2.185583 1.099922 13 C 3.393556 3.879803 3.434032 1.424225 2.419400 14 C 4.697423 5.326314 4.567743 2.419421 2.538547 15 H 5.412244 5.991590 5.039537 2.920874 2.824474 16 H 4.814715 5.880801 5.470122 3.363995 3.586946 17 S 5.561370 5.561385 4.267162 2.531158 1.812992 18 O 5.322899 5.323005 4.388287 3.051305 2.720787 19 O 6.962528 6.962535 5.446627 3.793970 2.703922 11 12 13 14 15 11 H 0.000000 12 H 1.743607 0.000000 13 C 2.920820 3.363990 0.000000 14 C 2.824416 3.586956 1.496023 0.000000 15 H 2.660448 3.905956 2.177680 1.106260 0.000000 16 H 3.905906 4.591754 2.185575 1.099927 1.743612 17 S 2.442227 2.493496 2.531129 1.812957 2.442237 18 O 3.641254 3.052674 3.051181 2.720568 3.641104 19 O 2.884050 3.196018 3.793955 2.703918 2.884083 16 17 18 19 16 H 0.000000 17 S 2.493428 0.000000 18 O 3.052270 1.445963 0.000000 19 O 3.196008 1.442494 2.448306 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591934 0.7467935 0.6798462 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6387327356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.801469109668E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000408593 -0.000308090 -0.000059663 2 6 -0.001009840 0.000065883 -0.003471627 3 6 -0.001009545 -0.000063289 -0.003473746 4 6 0.000411146 0.000307208 -0.000059031 5 1 -0.000027995 -0.000021710 -0.000138452 6 1 -0.000203700 0.000013196 -0.000539735 7 1 -0.000203734 -0.000012727 -0.000540222 8 1 -0.000027606 0.000021707 -0.000138370 9 6 0.002044704 0.000173498 0.005487395 10 6 0.001183181 0.002924079 0.006506398 11 1 -0.000136580 0.001106817 0.000629879 12 1 0.000049158 -0.000075982 0.001313855 13 6 0.002042313 -0.000179302 0.005483523 14 6 0.001179119 -0.002932844 0.006493851 15 1 -0.000136945 -0.001106543 0.000628116 16 1 0.000048664 0.000074332 0.001311946 17 16 -0.000222904 -0.000006721 -0.008117407 18 8 -0.003252145 0.000014015 -0.004869803 19 8 -0.001135883 0.000006476 -0.006446905 ------------------------------------------------------------------- Cartesian Forces: Max 0.008117407 RMS 0.002478944 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 = 0.005017389 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 = 0.24396 NET REACTION COORDINATE UP TO THIS POINT = 5.37143 # 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 -1.817781 -1.414412 -0.117803 2 6 0 -2.915846 -0.698287 0.383877 3 6 0 -2.915894 0.697939 0.384268 4 6 0 -1.817883 1.414423 -0.117022 5 1 0 -1.825041 -2.502358 -0.116150 6 1 0 -3.766840 -1.241689 0.793356 7 1 0 -3.766924 1.241051 0.794057 8 1 0 -1.825228 2.502367 -0.114772 9 6 0 -0.695123 0.712556 -0.544838 10 6 0 0.680963 1.275328 -0.711917 11 1 0 0.985908 1.356293 -1.771975 12 1 0 0.793084 2.295985 -0.315504 13 6 0 -0.695075 -0.712226 -0.545234 14 6 0 0.681033 -1.274847 -0.712643 15 1 0 0.985967 -1.355249 -1.772743 16 1 0 0.793196 -2.295708 -0.316755 17 16 0 1.621666 0.000002 0.157520 18 8 0 1.351852 -0.000585 1.577831 19 8 0 3.011086 0.000183 -0.228525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403661 0.000000 3 C 2.433096 1.396227 0.000000 4 C 2.828836 2.433099 1.403663 0.000000 5 H 1.087971 2.166692 3.417935 3.916788 0.000000 6 H 2.158443 1.089564 2.157225 3.417917 2.487383 7 H 3.417913 2.157224 1.089564 2.158444 4.314220 8 H 3.916787 3.417936 2.166691 1.087970 5.004724 9 C 2.442686 2.790090 2.407338 1.391487 3.434553 10 C 3.719059 4.246523 3.804258 2.572447 4.572297 11 H 4.274783 4.908430 4.506315 3.256301 5.052957 12 H 4.541228 4.817776 4.098774 2.762914 5.469772 13 C 1.391485 2.407336 2.790086 2.442684 2.159978 14 C 2.572429 3.804250 4.246526 3.719076 2.853593 15 H 3.256276 4.506302 4.908442 4.274819 3.458602 16 H 2.762873 4.098736 4.817749 4.541223 2.634029 17 S 3.729098 4.596506 4.596519 3.729137 4.268078 18 O 3.862727 4.486152 4.486222 3.862900 4.384185 19 O 5.033021 5.999285 5.999289 5.033036 5.446416 6 7 8 9 10 6 H 0.000000 7 H 2.482740 0.000000 8 H 4.314222 2.487382 0.000000 9 C 3.878825 3.392331 2.159981 0.000000 10 C 5.327680 4.696044 2.853629 1.496075 0.000000 11 H 5.993251 5.402519 3.458655 2.178561 1.106016 12 H 5.876871 4.810164 2.634092 2.185086 1.100662 13 C 3.392329 3.878820 3.434552 1.424782 2.423146 14 C 4.696032 5.327683 4.572323 2.423166 2.550174 15 H 5.402494 5.993264 5.053007 2.934217 2.852772 16 H 4.810118 5.876841 5.469777 3.364040 3.594585 17 S 5.566155 5.566173 4.268144 2.523599 1.807567 18 O 5.325105 5.325207 4.384462 3.033875 2.705733 19 O 6.966116 6.966121 5.446447 3.787283 2.699839 11 12 13 14 15 11 H 0.000000 12 H 1.743993 0.000000 13 C 2.934173 3.364035 0.000000 14 C 2.852723 3.594595 1.496076 0.000000 15 H 2.711542 3.936021 2.178569 1.106011 0.000000 16 H 3.935977 4.591693 2.185079 1.100666 1.743997 17 S 2.442676 2.486330 2.523574 1.807543 2.442690 18 O 3.632663 3.028395 3.033768 2.705552 3.632538 19 O 2.884895 3.193400 3.787276 2.699855 2.884945 16 17 18 19 16 H 0.000000 17 S 2.486279 0.000000 18 O 3.028059 1.445712 0.000000 19 O 3.193420 1.442053 2.452749 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3681111 0.7482455 0.6793235 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7779492607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.814025210186E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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=9.62D-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=5.59D-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 0.000196059 -0.000193357 0.000147187 2 6 -0.001254011 0.000042825 -0.003346033 3 6 -0.001253692 -0.000040321 -0.003347621 4 6 0.000198337 0.000192370 0.000147980 5 1 -0.000022690 -0.000012953 -0.000078725 6 1 -0.000221091 0.000012954 -0.000536584 7 1 -0.000221094 -0.000012507 -0.000536970 8 1 -0.000022314 0.000012922 -0.000078608 9 6 0.001566095 0.000127768 0.004697657 10 6 0.000657332 0.002689177 0.005441924 11 1 -0.000144485 0.000937794 0.000557029 12 1 -0.000008208 -0.000067687 0.001088159 13 6 0.001564361 -0.000132985 0.004694717 14 6 0.000654933 -0.002695542 0.005432186 15 1 -0.000144700 -0.000937477 0.000555533 16 1 -0.000008459 0.000066308 0.001086627 17 16 0.001119413 -0.000005263 -0.006080682 18 8 -0.002095450 0.000011302 -0.003622317 19 8 -0.000560336 0.000004672 -0.006221457 ------------------------------------------------------------------- Cartesian Forces: Max 0.006221457 RMS 0.002092223 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 = 0.005771535 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 = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 5.61546 # 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 -1.817557 -1.414808 -0.117272 2 6 0 -2.919211 -0.698168 0.375859 3 6 0 -2.919258 0.697825 0.376247 4 6 0 -1.817654 1.414816 -0.116489 5 1 0 -1.825693 -2.502733 -0.117644 6 1 0 -3.773754 -1.241468 0.778057 7 1 0 -3.773838 1.240843 0.778749 8 1 0 -1.825870 2.502741 -0.116263 9 6 0 -0.691812 0.712778 -0.534230 10 6 0 0.682117 1.281225 -0.699558 11 1 0 0.982345 1.381146 -1.759033 12 1 0 0.792560 2.295934 -0.285959 13 6 0 -0.691768 -0.712461 -0.534631 14 6 0 0.682183 -1.280758 -0.700305 15 1 0 0.982399 -1.380091 -1.759835 16 1 0 0.792667 -2.295689 -0.287252 17 16 0 1.623079 -0.000002 0.152700 18 8 0 1.349178 -0.000567 1.572128 19 8 0 3.010418 0.000190 -0.239626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403706 0.000000 3 C 2.433213 1.395993 0.000000 4 C 2.829624 2.433215 1.403708 0.000000 5 H 1.087956 2.166975 3.418097 3.917558 0.000000 6 H 2.158325 1.089579 2.156959 3.417950 2.487571 7 H 3.417948 2.156958 1.089579 2.158326 4.314296 8 H 3.917557 3.418098 2.166975 1.087956 5.005474 9 C 2.442904 2.789325 2.406388 1.391001 3.434930 10 C 3.722367 4.247832 3.803631 2.570345 4.576688 11 H 4.283946 4.909526 4.499873 3.246395 5.065941 12 H 4.539909 4.814550 4.095126 2.760128 5.469075 13 C 1.391000 2.406387 2.789322 2.442902 2.159800 14 C 2.570330 3.803627 4.247838 3.722384 2.849940 15 H 3.246378 4.499863 4.909532 4.283969 3.441293 16 H 2.760094 4.095098 4.814535 4.539910 2.632004 17 S 3.729951 4.601046 4.601060 3.729989 4.269751 18 O 3.857767 4.487410 4.487475 3.857923 4.381321 19 O 5.032547 6.002251 6.002253 5.032555 5.446785 6 7 8 9 10 6 H 0.000000 7 H 2.482311 0.000000 8 H 4.314297 2.487571 0.000000 9 C 3.878085 3.391408 2.159803 0.000000 10 C 5.329363 4.694950 2.849971 1.496044 0.000000 11 H 5.994615 5.392708 3.441328 2.179372 1.105716 12 H 5.873377 4.806122 2.632060 2.184349 1.101316 13 C 3.391406 3.878082 3.434930 1.425240 2.426839 14 C 4.694941 5.329370 4.576712 2.426856 2.561982 15 H 5.392689 5.994621 5.065973 2.947065 2.880444 16 H 4.806087 5.873362 5.469086 3.363860 3.602295 17 S 5.572980 5.573001 4.269814 2.517667 1.803689 18 O 5.330555 5.330651 4.381569 3.018485 2.692308 19 O 6.971541 6.971544 5.446803 3.781677 2.696956 11 12 13 14 15 11 H 0.000000 12 H 1.744363 0.000000 13 C 2.947034 3.363854 0.000000 14 C 2.880405 3.602303 1.496045 0.000000 15 H 2.761238 3.965036 2.179378 1.105712 0.000000 16 H 3.965001 4.591623 2.184343 1.101320 1.744367 17 S 2.443938 2.480626 2.517646 1.803673 2.443953 18 O 3.624960 3.006032 3.018393 2.692160 3.624858 19 O 2.885951 3.192410 3.781677 2.696985 2.886013 16 17 18 19 16 H 0.000000 17 S 2.480588 0.000000 18 O 3.005759 1.445614 0.000000 19 O 3.192451 1.441745 2.458083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763630 0.7491668 0.6784344 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8728130497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000256 0.000000 0.000566 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824785486036E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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= 43 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 -0.000008652 -0.000101999 0.000274472 2 6 -0.001465170 0.000028616 -0.003211622 3 6 -0.001464851 -0.000026293 -0.003212677 4 6 -0.000006757 0.000101010 0.000275336 5 1 -0.000021014 -0.000006627 -0.000027976 6 1 -0.000229288 0.000011762 -0.000522501 7 1 -0.000229268 -0.000011361 -0.000522778 8 1 -0.000020681 0.000006577 -0.000027841 9 6 0.001139535 0.000094641 0.004012424 10 6 0.000355183 0.002244777 0.004614046 11 1 -0.000140885 0.000766505 0.000490510 12 1 -0.000029440 -0.000070069 0.000894270 13 6 0.001138338 -0.000099166 0.004010288 14 6 0.000353870 -0.002249409 0.004606692 15 1 -0.000140990 -0.000766215 0.000489279 16 1 -0.000029535 0.000068940 0.000893096 17 16 0.001863444 -0.000003697 -0.004556129 18 8 -0.000844697 0.000008908 -0.002621988 19 8 -0.000219143 0.000003099 -0.005856903 ------------------------------------------------------------------- Cartesian Forces: Max 0.005856903 RMS 0.001791235 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 = 0.006347688 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 = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 5.85948 # 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 -1.817840 -1.415052 -0.116403 2 6 0 -2.923627 -0.698059 0.366963 3 6 0 -2.923673 0.697723 0.367348 4 6 0 -1.817932 1.415058 -0.115618 5 1 0 -1.826446 -2.502968 -0.117907 6 1 0 -3.782020 -1.241298 0.760988 7 1 0 -3.782103 1.240686 0.761673 8 1 0 -1.826612 2.502973 -0.116522 9 6 0 -0.689088 0.712958 -0.523719 10 6 0 0.682781 1.286731 -0.687370 11 1 0 0.978384 1.404398 -1.746017 12 1 0 0.791556 2.295598 -0.257808 13 6 0 -0.689047 -0.712652 -0.524126 14 6 0 0.682844 -1.286276 -0.688135 15 1 0 0.978433 -1.403332 -1.746850 16 1 0 0.791662 -2.295381 -0.259139 17 16 0 1.625282 -0.000005 0.148541 18 8 0 1.348733 -0.000550 1.567447 19 8 0 3.010187 0.000195 -0.251627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403740 0.000000 3 C 2.433249 1.395782 0.000000 4 C 2.830110 2.433250 1.403741 0.000000 5 H 1.087951 2.167164 3.418158 3.918035 0.000000 6 H 2.158242 1.089589 2.156737 3.417939 2.487677 7 H 3.417937 2.156736 1.089589 2.158243 4.314302 8 H 3.918035 3.418158 2.167165 1.087951 5.005941 9 C 2.443033 2.788807 2.405744 1.390604 3.435177 10 C 3.725418 4.249375 3.803402 2.568450 4.580647 11 H 4.292296 4.910264 4.493523 3.236927 5.077924 12 H 4.538487 4.811955 4.092304 2.757716 5.468065 13 C 1.390603 2.405743 2.788806 2.443033 2.159611 14 C 2.568439 3.803401 4.249383 3.725434 2.846407 15 H 3.236918 4.493516 4.910265 4.292307 3.424909 16 H 2.757690 4.092287 4.811951 4.538495 2.630119 17 S 3.731976 4.607338 4.607352 3.732011 4.272030 18 O 3.855302 4.492298 4.492358 3.855441 4.379986 19 O 5.032996 6.006692 6.006693 5.032998 5.447634 6 7 8 9 10 6 H 0.000000 7 H 2.481984 0.000000 8 H 4.314303 2.487678 0.000000 9 C 3.877605 3.390792 2.159613 0.000000 10 C 5.331334 4.694362 2.846430 1.496002 0.000000 11 H 5.995517 5.383080 3.424927 2.180037 1.105423 12 H 5.870705 4.803181 2.630166 2.183521 1.101892 13 C 3.390792 3.877604 3.435178 1.425610 2.430246 14 C 4.694357 5.331344 4.580668 2.430260 2.573008 15 H 5.383068 5.995517 5.077940 2.958946 2.906261 16 H 4.803157 5.870704 5.468081 3.363440 3.609262 17 S 5.581650 5.581672 4.272088 2.513277 1.800763 18 O 5.339893 5.339984 4.380206 3.005792 2.680445 19 O 6.978593 6.978596 5.447640 3.777128 2.694785 11 12 13 14 15 11 H 0.000000 12 H 1.744680 0.000000 13 C 2.958926 3.363433 0.000000 14 C 2.906232 3.609269 1.496004 0.000000 15 H 2.807730 3.991773 2.180042 1.105420 0.000000 16 H 3.991746 4.590980 2.183517 1.101895 1.744683 17 S 2.445439 2.475886 2.513258 1.800752 2.445454 18 O 3.618022 2.985683 3.005714 2.680326 3.617939 19 O 2.886729 3.192371 3.777133 2.694823 2.886798 16 17 18 19 16 H 0.000000 17 S 2.475859 0.000000 18 O 2.985464 1.445605 0.000000 19 O 3.192425 1.441560 2.463627 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842824 0.7495197 0.6771936 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9280489962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000305 0.000000 0.000527 Rot= 1.000000 0.000000 0.000138 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834077601235E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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= 43 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=5.19D-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 -0.000192961 -0.000035692 0.000334602 2 6 -0.001619398 0.000019014 -0.003076110 3 6 -0.001619094 -0.000016940 -0.003076692 4 6 -0.000191476 0.000034765 0.000335482 5 1 -0.000023232 -0.000002186 0.000008372 6 1 -0.000229960 0.000010576 -0.000502653 7 1 -0.000229925 -0.000010215 -0.000502827 8 1 -0.000022962 0.000002124 0.000008511 9 6 0.000780502 0.000070974 0.003446379 10 6 0.000165388 0.001767289 0.003945170 11 1 -0.000132030 0.000609702 0.000427753 12 1 -0.000033871 -0.000071846 0.000730848 13 6 0.000779707 -0.000074774 0.003444859 14 6 0.000164725 -0.001770688 0.003939772 15 1 -0.000132066 -0.000609473 0.000426774 16 1 -0.000033877 0.000070947 0.000729989 17 16 0.002231506 -0.000002297 -0.003383433 18 8 0.000380927 0.000006875 -0.001803849 19 8 -0.000041902 0.000001845 -0.005432946 ------------------------------------------------------------------- Cartesian Forces: Max 0.005432946 RMS 0.001561746 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 = 0.006619419 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 = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 6.10345 # 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 -1.818699 -1.415165 -0.115316 2 6 0 -2.929055 -0.697958 0.357262 3 6 0 -2.929101 0.697628 0.357647 4 6 0 -1.818787 1.415168 -0.114527 5 1 0 -1.827432 -2.503084 -0.117122 6 1 0 -3.791480 -1.241188 0.742412 7 1 0 -3.791562 1.240589 0.743091 8 1 0 -1.827589 2.503087 -0.115731 9 6 0 -0.687017 0.713098 -0.513377 10 6 0 0.683032 1.291568 -0.675446 11 1 0 0.974138 1.425351 -1.733164 12 1 0 0.790358 2.294905 -0.231531 13 6 0 -0.686978 -0.712804 -0.513788 14 6 0 0.683094 -1.291123 -0.676226 15 1 0 0.974185 -1.424276 -1.734025 16 1 0 0.790464 -2.294714 -0.232893 17 16 0 1.628084 -0.000007 0.145055 18 8 0 1.351052 -0.000536 1.563903 19 8 0 3.010219 0.000198 -0.264273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403783 0.000000 3 C 2.433224 1.395587 0.000000 4 C 2.830333 2.433225 1.403783 0.000000 5 H 1.087955 2.167278 3.418134 3.918262 0.000000 6 H 2.158200 1.089593 2.156560 3.417907 2.487703 7 H 3.417906 2.156559 1.089593 2.158201 4.314262 8 H 3.918262 3.418134 2.167278 1.087955 5.006171 9 C 2.443084 2.788517 2.405382 1.390283 3.435315 10 C 3.728111 4.251103 3.803623 2.566906 4.584053 11 H 4.299523 4.910524 4.487353 3.228082 5.088515 12 H 4.537103 4.810192 4.090574 2.755951 5.466864 13 C 1.390282 2.405382 2.788518 2.443085 2.159417 14 C 2.566900 3.803625 4.251114 3.728126 2.843270 15 H 3.228080 4.487350 4.910520 4.299524 3.409876 16 H 2.755932 4.090567 4.810199 4.537116 2.628726 17 S 3.735074 4.615158 4.615173 3.735107 4.274893 18 O 3.855940 4.501300 4.501355 3.856064 4.380794 19 O 5.034272 6.012380 6.012380 5.034269 5.448939 6 7 8 9 10 6 H 0.000000 7 H 2.481777 0.000000 8 H 4.314263 2.487703 0.000000 9 C 3.877361 3.390451 2.159418 0.000000 10 C 5.333519 4.694341 2.843286 1.495971 0.000000 11 H 5.995833 5.373814 3.409879 2.180509 1.105173 12 H 5.869050 4.801611 2.628763 2.182702 1.102390 13 C 3.390451 3.877362 3.435316 1.425902 2.433222 14 C 4.694341 5.333533 4.584071 2.433234 2.582691 15 H 5.373809 5.995828 5.088516 2.969502 2.929364 16 H 4.801598 5.869061 5.466884 3.362820 3.615082 17 S 5.591872 5.591895 4.274946 2.510327 1.798475 18 O 5.353476 5.353560 4.380988 2.996347 2.670294 19 O 6.986956 6.986958 5.448936 3.773571 2.693047 11 12 13 14 15 11 H 0.000000 12 H 1.744936 0.000000 13 C 2.969493 3.362812 0.000000 14 C 2.929344 3.615087 1.495973 0.000000 15 H 2.849628 4.015419 2.180512 1.105170 0.000000 16 H 4.015399 4.589619 2.182699 1.102392 1.744939 17 S 2.446834 2.471887 2.510311 1.798468 2.446848 18 O 3.611907 2.967661 2.996281 2.670199 3.611841 19 O 2.886924 3.192888 3.773579 2.693089 2.886994 16 17 18 19 16 H 0.000000 17 S 2.471867 0.000000 18 O 2.967488 1.445641 0.000000 19 O 3.192948 1.441474 2.468818 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3919343 0.7492950 0.6756315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9461266386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.842227670076E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-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= 43 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 -0.000348832 0.000007665 0.000342003 2 6 -0.001710000 0.000011734 -0.002942983 3 6 -0.001709718 -0.000009927 -0.002943201 4 6 -0.000347723 -0.000008479 0.000342868 5 1 -0.000028390 0.000000881 0.000029508 6 1 -0.000225069 0.000009744 -0.000480387 7 1 -0.000225030 -0.000009427 -0.000480476 8 1 -0.000028184 -0.000000948 0.000029647 9 6 0.000492549 0.000053386 0.002996044 10 6 0.000031717 0.001343694 0.003403442 11 1 -0.000121813 0.000476937 0.000369218 12 1 -0.000032399 -0.000068828 0.000597507 13 6 0.000492032 -0.000056498 0.002994966 14 6 0.000031415 -0.001346226 0.003399584 15 1 -0.000121809 -0.000476780 0.000368470 16 1 -0.000032364 0.000068133 0.000596903 17 16 0.002374841 -0.000001235 -0.002470485 18 8 0.001481030 0.000005229 -0.001139686 19 8 0.000027749 0.000000944 -0.005012942 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012942 RMS 0.001397110 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 = 0.006472855 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 = 0.24393 NET REACTION COORDINATE UP TO THIS POINT = 6.34738 # 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 -1.820144 -1.415179 -0.114156 2 6 0 -2.935322 -0.697866 0.346936 3 6 0 -2.935367 0.697543 0.347320 4 6 0 -1.820229 1.415179 -0.113364 5 1 0 -1.828767 -2.503110 -0.115638 6 1 0 -3.801837 -1.241129 0.722745 7 1 0 -3.801918 1.240543 0.723422 8 1 0 -1.828916 2.503110 -0.114242 9 6 0 -0.685611 0.713202 -0.503292 10 6 0 0.682905 1.295619 -0.663928 11 1 0 0.969700 1.443606 -1.720735 12 1 0 0.789092 2.293913 -0.207504 13 6 0 -0.685574 -0.712918 -0.503707 14 6 0 0.682967 -1.295182 -0.664720 15 1 0 0.969747 -1.442524 -1.721618 16 1 0 0.789200 -2.293744 -0.208891 17 16 0 1.631294 -0.000009 0.142255 18 8 0 1.356339 -0.000523 1.561556 19 8 0 3.010357 0.000200 -0.277280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403839 0.000000 3 C 2.433161 1.395409 0.000000 4 C 2.830358 2.433161 1.403839 0.000000 5 H 1.087966 2.167336 3.418050 3.918299 0.000000 6 H 2.158194 1.089594 2.156424 3.417868 2.487667 7 H 3.417868 2.156424 1.089594 2.158194 4.314196 8 H 3.918298 3.418050 2.167336 1.087966 5.006220 9 C 2.443071 2.788405 2.405241 1.390026 3.435366 10 C 3.730406 4.252929 3.804236 2.565754 4.586879 11 H 4.305459 4.910231 4.481407 3.219962 5.097481 12 H 4.535878 4.809305 4.089966 2.754921 5.465624 13 C 1.390025 2.405242 2.788407 2.443073 2.159230 14 C 2.565752 3.804241 4.252941 3.730420 2.840666 15 H 3.219966 4.481406 4.910224 4.305452 3.396423 16 H 2.754910 4.089967 4.809320 4.535896 2.627980 17 S 3.739102 4.624164 4.624178 3.739132 4.278323 18 O 3.859962 4.514416 4.514466 3.860072 4.384155 19 O 5.036234 6.018974 6.018973 5.036228 5.450670 6 7 8 9 10 6 H 0.000000 7 H 2.481673 0.000000 8 H 4.314196 2.487668 0.000000 9 C 3.877298 3.390322 2.159231 0.000000 10 C 5.335810 4.694829 2.840676 1.495945 0.000000 11 H 5.995495 5.365024 3.396414 2.180760 1.104985 12 H 5.868434 4.801415 2.628009 2.181946 1.102810 13 C 3.390322 3.877300 3.435368 1.426120 2.435698 14 C 4.694831 5.335825 4.586895 2.435707 2.590800 15 H 5.365024 5.995487 5.097471 2.978537 2.949307 16 H 4.801412 5.868454 5.465647 3.362062 3.619652 17 S 5.603237 5.603260 4.278370 2.508676 1.796670 18 O 5.371172 5.371251 4.384328 2.990412 2.662006 19 O 6.996208 6.996209 5.450661 3.770893 2.691586 11 12 13 14 15 11 H 0.000000 12 H 1.745138 0.000000 13 C 2.978537 3.362054 0.000000 14 C 2.949295 3.619656 1.495947 0.000000 15 H 2.886130 4.035609 2.180761 1.104983 0.000000 16 H 4.035596 4.587657 2.181945 1.102811 1.745141 17 S 2.447950 2.468545 2.508662 1.796666 2.447962 18 O 3.606720 2.952251 2.990355 2.661931 3.606668 19 O 2.886392 3.193745 3.770903 2.691629 2.886461 16 17 18 19 16 H 0.000000 17 S 2.468532 0.000000 18 O 2.952116 1.445689 0.000000 19 O 3.193806 1.441466 2.473276 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3992325 0.7485327 0.6738037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9300322309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000377 0.000000 0.000410 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849544226726E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-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=7.46D-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= 43 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 -0.000472415 0.000032790 0.000312605 2 6 -0.001744118 0.000005956 -0.002814379 3 6 -0.001743866 -0.000004387 -0.002814329 4 6 -0.000471617 -0.000033481 0.000313452 5 1 -0.000034908 0.000002875 0.000038091 6 1 -0.000216716 0.000009189 -0.000457450 7 1 -0.000216675 -0.000008913 -0.000457478 8 1 -0.000034761 -0.000002938 0.000038225 9 6 0.000271638 0.000039710 0.002646473 10 6 -0.000067945 0.001003883 0.002977115 11 1 -0.000111975 0.000371590 0.000317528 12 1 -0.000029821 -0.000061855 0.000493347 13 6 0.000271300 -0.000042216 0.002645706 14 6 -0.000068073 -0.001005829 0.002974428 15 1 -0.000111954 -0.000371500 0.000316975 16 1 -0.000029777 0.000061329 0.000492938 17 16 0.002391631 -0.000000535 -0.001764757 18 8 0.002389028 0.000003958 -0.000620107 19 8 0.000031022 0.000000375 -0.004638382 ------------------------------------------------------------------- Cartesian Forces: Max 0.004638382 RMS 0.001287044 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 = 0.005935066 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 = 0.24396 NET REACTION COORDINATE UP TO THIS POINT = 6.59134 # 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 -1.822122 -1.415127 -0.113060 2 6 0 -2.942173 -0.697785 0.336217 3 6 0 -2.942216 0.697467 0.336602 4 6 0 -1.822203 1.415125 -0.112266 5 1 0 -1.830506 -2.503075 -0.113850 6 1 0 -3.812724 -1.241110 0.702477 7 1 0 -3.812804 1.240536 0.703155 8 1 0 -1.830650 2.503073 -0.112447 9 6 0 -0.684819 0.713272 -0.493542 10 6 0 0.682441 1.298898 -0.652904 11 1 0 0.965167 1.459144 -1.708894 12 1 0 0.787799 2.292724 -0.185820 13 6 0 -0.684782 -0.712996 -0.493959 14 6 0 0.682501 -1.298468 -0.653705 15 1 0 0.965214 -1.458058 -1.709796 16 1 0 0.787909 -2.292573 -0.187224 17 16 0 1.634745 -0.000009 0.140112 18 8 0 1.364409 -0.000513 1.560341 19 8 0 3.010468 0.000201 -0.290402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403904 0.000000 3 C 2.433077 1.395252 0.000000 4 C 2.830253 2.433076 1.403904 0.000000 5 H 1.087980 2.167357 3.417934 3.918209 0.000000 6 H 2.158212 1.089590 2.156323 3.417830 2.487596 7 H 3.417831 2.156323 1.089590 2.158213 4.314119 8 H 3.918209 3.417934 2.167357 1.087980 5.006148 9 C 2.443012 2.788410 2.405251 1.389825 3.435353 10 C 3.732318 4.254754 3.805125 2.564964 4.589170 11 H 4.310116 4.909392 4.475696 3.212568 5.104815 12 H 4.534881 4.809196 4.090328 2.754578 5.464466 13 C 1.389825 2.405252 2.788413 2.443014 2.159062 14 C 2.564964 3.805132 4.254767 3.732331 2.838613 15 H 3.212576 4.475696 4.909383 4.310102 3.384546 16 H 2.754573 4.090336 4.809217 4.534902 2.627887 17 S 3.743872 4.633953 4.633967 3.743900 4.282265 18 O 3.867219 4.531149 4.531196 3.867317 4.390127 19 O 5.038702 6.026090 6.026090 5.038696 5.452759 6 7 8 9 10 6 H 0.000000 7 H 2.481646 0.000000 8 H 4.314119 2.487597 0.000000 9 C 3.877352 3.390336 2.159062 0.000000 10 C 5.338090 4.695692 2.838618 1.495912 0.000000 11 H 5.994525 5.356750 3.384527 2.180793 1.104865 12 H 5.868720 4.802387 2.627909 2.181277 1.103158 13 C 3.390337 3.877356 3.435355 1.426268 2.437679 14 C 4.695697 5.338106 4.589183 2.437686 2.597367 15 H 5.356754 5.994514 5.104795 2.986060 2.966107 16 H 4.802392 5.868747 5.464491 3.361229 3.623072 17 S 5.615292 5.615314 4.282308 2.508119 1.795248 18 O 5.392376 5.392449 4.390281 2.987852 2.655561 19 O 7.005898 7.005899 5.452748 3.768936 2.690304 11 12 13 14 15 11 H 0.000000 12 H 1.745299 0.000000 13 C 2.986067 3.361220 0.000000 14 C 2.966100 3.623074 1.495915 0.000000 15 H 2.917203 4.052449 2.180794 1.104864 0.000000 16 H 4.052442 4.585298 2.181277 1.103159 1.745301 17 S 2.448731 2.465801 2.508107 1.795246 2.448742 18 O 3.602484 2.939472 2.987803 2.655501 3.602442 19 O 2.885115 3.194817 3.768946 2.690345 2.885179 16 17 18 19 16 H 0.000000 17 S 2.465792 0.000000 18 O 2.939367 1.445729 0.000000 19 O 3.194875 1.441512 2.476845 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060731 0.7473203 0.6717842 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8847725245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000399 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) = -0.856283137657E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-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= 43 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 -0.000563839 0.000045479 0.000261979 2 6 -0.001735853 0.000001588 -0.002692122 3 6 -0.001735629 -0.000000221 -0.002691902 4 6 -0.000563276 -0.000046039 0.000262805 5 1 -0.000041308 0.000004002 0.000038228 6 1 -0.000206711 0.000008713 -0.000434797 7 1 -0.000206676 -0.000008470 -0.000434784 8 1 -0.000041207 -0.000004058 0.000038357 9 6 0.000108778 0.000028909 0.002377506 10 6 -0.000141569 0.000748216 0.002654161 11 1 -0.000103133 0.000292388 0.000275299 12 1 -0.000027807 -0.000053746 0.000415414 13 6 0.000108553 -0.000030927 0.002376933 14 6 -0.000141621 -0.000749789 0.002652330 15 1 -0.000103104 -0.000292353 0.000274901 16 1 -0.000027768 0.000053350 0.000415147 17 16 0.002343003 -0.000000122 -0.001228089 18 8 0.003082241 0.000003013 -0.000234201 19 8 -0.000003074 0.000000067 -0.004327164 ------------------------------------------------------------------- Cartesian Forces: Max 0.004327164 RMS 0.001216184 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 = 0.005224774 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 = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 6.83537 # 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 -1.824536 -1.415038 -0.112127 2 6 0 -2.949356 -0.697715 0.325320 3 6 0 -2.949398 0.697402 0.325705 4 6 0 -1.824615 1.415034 -0.111329 5 1 0 -1.832640 -2.503003 -0.112075 6 1 0 -3.823807 -1.241116 0.682034 7 1 0 -3.823885 1.240553 0.682713 8 1 0 -1.832779 2.502998 -0.110666 9 6 0 -0.684542 0.713311 -0.484164 10 6 0 0.681695 1.301513 -0.642365 11 1 0 0.960626 1.472286 -1.697656 12 1 0 0.786481 2.291424 -0.166247 13 6 0 -0.684506 -0.713043 -0.484583 14 6 0 0.681755 -1.301089 -0.643172 15 1 0 0.960674 -1.471198 -1.698572 16 1 0 0.786592 -2.291288 -0.167663 17 16 0 1.638304 -0.000009 0.138548 18 8 0 1.374810 -0.000505 1.560086 19 8 0 3.010458 0.000201 -0.303481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403970 0.000000 3 C 2.432985 1.395118 0.000000 4 C 2.830072 2.432984 1.403970 0.000000 5 H 1.087995 2.167356 3.417806 3.918045 0.000000 6 H 2.158246 1.089585 2.156250 3.417795 2.487512 7 H 3.417796 2.156250 1.089585 2.158246 4.314042 8 H 3.918045 3.417805 2.167356 1.087995 5.006001 9 C 2.442921 2.788483 2.405351 1.389672 3.435295 10 C 3.733898 4.256507 3.806172 2.564464 4.591016 11 H 4.313661 4.908085 4.470204 3.205820 5.110707 12 H 4.534115 4.809684 4.091420 2.754796 5.463447 13 C 1.389672 2.405352 2.788486 2.442924 2.158919 14 C 2.564467 3.806180 4.256521 3.733909 2.837048 15 H 3.205831 4.470206 4.908074 4.313643 3.374047 16 H 2.754794 4.091431 4.809710 4.534137 2.628362 17 S 3.749187 4.644168 4.644181 3.749213 4.286635 18 O 3.877244 4.550732 4.550775 3.877332 4.398449 19 O 5.041496 6.033395 6.033394 5.041489 5.455113 6 7 8 9 10 6 H 0.000000 7 H 2.481669 0.000000 8 H 4.314042 2.487513 0.000000 9 C 3.877471 3.390437 2.158919 0.000000 10 C 5.340275 4.696786 2.837050 1.495866 0.000000 11 H 5.993019 5.348963 3.374021 2.180639 1.104810 12 H 5.869683 4.804221 2.628379 2.180693 1.103446 13 C 3.390437 3.877475 3.435297 1.426353 2.439228 14 C 4.696793 5.340292 4.591027 2.439233 2.602602 15 H 5.348970 5.993006 5.110682 2.992257 2.980156 16 H 4.804230 5.869714 5.463473 3.360360 3.625543 17 S 5.627644 5.627665 4.286674 2.508428 1.794125 18 O 5.416245 5.416313 4.398588 2.988214 2.650746 19 O 7.015645 7.015647 5.455100 3.767519 2.689125 11 12 13 14 15 11 H 0.000000 12 H 1.745430 0.000000 13 C 2.992269 3.360351 0.000000 14 C 2.980154 3.625544 1.495868 0.000000 15 H 2.943485 4.066410 2.180640 1.104809 0.000000 16 H 4.066406 4.582712 2.180694 1.103446 1.745432 17 S 2.449193 2.463568 2.508417 1.794124 2.449202 18 O 3.599104 2.929043 2.988171 2.650697 3.599070 19 O 2.883153 3.196030 3.767529 2.689163 2.883211 16 17 18 19 16 H 0.000000 17 S 2.463562 0.000000 18 O 2.928960 1.445752 0.000000 19 O 3.196083 1.441595 2.479562 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4124104 0.7457679 0.6696459 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8167347575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000412 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) = -0.862626612858E-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=1.15D-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= 43 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 -0.000626628 0.000050886 0.000202987 2 6 -0.001699438 -0.000001620 -0.002577681 3 6 -0.001699242 0.000002838 -0.002577364 4 6 -0.000626229 -0.000051326 0.000203793 5 1 -0.000046684 0.000004514 0.000033705 6 1 -0.000196225 0.000008200 -0.000413096 7 1 -0.000196198 -0.000007981 -0.000413057 8 1 -0.000046614 -0.000004562 0.000033833 9 6 -0.000007388 0.000020392 0.002168890 10 6 -0.000193893 0.000564218 0.002416918 11 1 -0.000095410 0.000235227 0.000243304 12 1 -0.000026695 -0.000046713 0.000359011 13 6 -0.000007539 -0.000022041 0.002168445 14 6 -0.000193921 -0.000565566 0.002415691 15 1 -0.000095381 -0.000235234 0.000243018 16 1 -0.000026668 0.000046407 0.000358842 17 16 0.002264616 0.000000081 -0.000827361 18 8 0.003575539 0.000002335 0.000038299 19 8 -0.000056002 -0.000000057 -0.004078176 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078176 RMS 0.001169064 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 = 0.004583731 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 = 0.24412 NET REACTION COORDINATE UP TO THIS POINT = 7.07949 # 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 -1.827283 -1.414928 -0.111407 2 6 0 -2.956675 -0.697657 0.314389 3 6 0 -2.956717 0.697349 0.314776 4 6 0 -1.827361 1.414922 -0.110606 5 1 0 -1.835115 -2.502909 -0.110511 6 1 0 -3.834848 -1.241137 0.661696 7 1 0 -3.834925 1.240584 0.662378 8 1 0 -1.835251 2.502903 -0.109096 9 6 0 -0.684671 0.713324 -0.475150 10 6 0 0.680730 1.303604 -0.632229 11 1 0 0.956144 1.483524 -1.686922 12 1 0 0.785124 2.290061 -0.148362 13 6 0 -0.684635 -0.713062 -0.475570 14 6 0 0.680791 -1.303186 -0.633041 15 1 0 0.956192 -1.482436 -1.687849 16 1 0 0.785236 -2.289938 -0.149787 17 16 0 1.641888 -0.000009 0.137464 18 8 0 1.387018 -0.000498 1.560576 19 8 0 3.010269 0.000200 -0.316455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404033 0.000000 3 C 2.432893 1.395005 0.000000 4 C 2.829850 2.432892 1.404033 0.000000 5 H 1.088010 2.167343 3.417676 3.917839 0.000000 6 H 2.158289 1.089578 2.156199 3.417763 2.487429 7 H 3.417765 2.156199 1.089578 2.158289 4.313970 8 H 3.917839 3.417676 2.167343 1.088010 5.005812 9 C 2.442811 2.788591 2.405500 1.389558 3.435205 10 C 3.735211 4.258151 3.807281 2.564177 4.592517 11 H 4.316333 4.906419 4.464902 3.199590 5.115452 12 H 4.533539 4.810578 4.092995 2.755425 5.462568 13 C 1.389558 2.405502 2.788595 2.442814 2.158801 14 C 2.564180 3.807289 4.258164 3.735221 2.835869 15 H 3.199603 4.464904 4.906407 4.316313 3.364633 16 H 2.755426 4.093009 4.810605 4.533563 2.629285 17 S 3.754873 4.654546 4.654558 3.754897 4.291334 18 O 3.889456 4.572383 4.572422 3.889537 4.408711 19 O 5.044456 6.040645 6.040645 5.044450 5.457629 6 7 8 9 10 6 H 0.000000 7 H 2.481722 0.000000 8 H 4.313970 2.487431 0.000000 9 C 3.877622 3.390585 2.158801 0.000000 10 C 5.342321 4.697991 2.835869 1.495803 0.000000 11 H 5.991109 5.341588 3.364603 2.180338 1.104808 12 H 5.871090 4.806615 2.629299 2.180181 1.103686 13 C 3.390586 3.877626 3.435208 1.426386 2.440432 14 C 4.697998 5.342337 4.592526 2.440436 2.606790 15 H 5.341597 5.991094 5.115423 2.997405 2.992028 16 H 4.806627 5.871123 5.462594 3.359475 3.627288 17 S 5.640022 5.640042 4.291370 2.509385 1.793225 18 O 5.441972 5.442034 4.408837 2.990922 2.647248 19 O 7.025192 7.025193 5.457617 3.766472 2.687996 11 12 13 14 15 11 H 0.000000 12 H 1.745542 0.000000 13 C 2.997419 3.359465 0.000000 14 C 2.992029 3.627288 1.495805 0.000000 15 H 2.965961 4.078115 2.180338 1.104807 0.000000 16 H 4.078114 4.579999 2.180182 1.103686 1.745544 17 S 2.449387 2.461739 2.509375 1.793224 2.449395 18 O 3.596418 2.920515 2.990884 2.647207 3.596390 19 O 2.880601 3.197341 3.766481 2.688031 2.880654 16 17 18 19 16 H 0.000000 17 S 2.461735 0.000000 18 O 2.920448 1.445755 0.000000 19 O 3.197387 1.441704 2.481570 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182608 0.7439801 0.6674467 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7321976279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.868688174097E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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= 43 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 -0.000665915 0.000052597 0.000144193 2 6 -0.001645972 -0.000003932 -0.002471727 3 6 -0.001645799 0.000005051 -0.002471352 4 6 -0.000665625 -0.000052936 0.000144976 5 1 -0.000050689 0.000004663 0.000027214 6 1 -0.000185792 0.000007654 -0.000392803 7 1 -0.000185770 -0.000007453 -0.000392750 8 1 -0.000050642 -0.000004702 0.000027337 9 6 -0.000088202 0.000013789 0.002003876 10 6 -0.000229426 0.000435742 0.002245354 11 1 -0.000088681 0.000195138 0.000220385 12 1 -0.000026349 -0.000041556 0.000319068 13 6 -0.000088311 -0.000015174 0.002003514 14 6 -0.000229453 -0.000436961 0.002244547 15 1 -0.000088654 -0.000195177 0.000220178 16 1 -0.000026334 0.000041312 0.000318967 17 16 0.002174889 0.000000169 -0.000532329 18 8 0.003903723 0.000001845 0.000221764 19 8 -0.000117001 -0.000000067 -0.003880410 ------------------------------------------------------------------- Cartesian Forces: Max 0.003903723 RMS 0.001134273 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 = 0.004116961 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 = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 7.32368 # 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 -1.830270 -1.414807 -0.110912 2 6 0 -2.964004 -0.697608 0.303504 3 6 0 -2.964045 0.697305 0.303893 4 6 0 -1.830346 1.414800 -0.110107 5 1 0 -1.837863 -2.502803 -0.109251 6 1 0 -3.845704 -1.241168 0.641606 7 1 0 -3.845780 1.240625 0.642291 8 1 0 -1.837998 2.502794 -0.107829 9 6 0 -0.685105 0.713316 -0.466465 10 6 0 0.679603 1.305310 -0.622385 11 1 0 0.951761 1.493363 -1.676544 12 1 0 0.783712 2.288657 -0.131706 13 6 0 -0.685069 -0.713060 -0.466887 14 6 0 0.679664 -1.304897 -0.623199 15 1 0 0.951811 -1.492277 -1.677481 16 1 0 0.783825 -2.288545 -0.133135 17 16 0 1.645448 -0.000009 0.136756 18 8 0 1.400563 -0.000493 1.561605 19 8 0 3.009870 0.000200 -0.329318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404090 0.000000 3 C 2.432802 1.394913 0.000000 4 C 2.829607 2.432801 1.404090 0.000000 5 H 1.088024 2.167323 3.417552 3.917610 0.000000 6 H 2.158335 1.089571 2.156166 3.417734 2.487355 7 H 3.417735 2.156166 1.089571 2.158335 4.313907 8 H 3.917610 3.417552 2.167323 1.088024 5.005597 9 C 2.442688 2.788717 2.405676 1.389478 3.435094 10 C 3.736322 4.259674 3.808390 2.564033 4.593764 11 H 4.318373 4.904504 4.459751 3.193747 5.119351 12 H 4.533098 4.811711 4.094854 2.756337 5.461799 13 C 1.389478 2.405678 2.788721 2.442691 2.158707 14 C 2.564037 3.808398 4.259686 3.736330 2.834972 15 H 3.193761 4.459754 4.904492 4.318351 3.356008 16 H 2.756338 4.094869 4.811738 4.533121 2.630537 17 S 3.760799 4.664922 4.664934 3.760821 4.296273 18 O 3.903316 4.595458 4.595494 3.903389 4.420489 19 O 5.047464 6.047691 6.047691 5.047459 5.460217 6 7 8 9 10 6 H 0.000000 7 H 2.481793 0.000000 8 H 4.313907 2.487356 0.000000 9 C 3.877785 3.390761 2.158707 0.000000 10 C 5.344214 4.699221 2.834970 1.495726 0.000000 11 H 5.988919 5.334536 3.355976 2.179930 1.104847 12 H 5.872748 4.809328 2.630549 2.179721 1.103891 13 C 3.390762 3.877789 3.435096 1.426376 2.441378 14 C 4.699228 5.344229 4.593772 2.441381 2.610207 15 H 5.334545 5.988903 5.119319 3.001781 3.002301 16 H 4.809341 5.872781 5.461825 3.358576 3.628501 17 S 5.652265 5.652285 4.296306 2.510814 1.792486 18 O 5.468911 5.468969 4.420603 2.995430 2.644753 19 O 7.034386 7.034387 5.460206 3.765658 2.686883 11 12 13 14 15 11 H 0.000000 12 H 1.745640 0.000000 13 C 3.001797 3.358567 0.000000 14 C 3.002304 3.628501 1.495727 0.000000 15 H 2.985639 4.088170 2.179929 1.104846 0.000000 16 H 4.088171 4.577202 2.179723 1.103891 1.745642 17 S 2.449371 2.460214 2.510805 1.792486 2.449378 18 O 3.594251 2.913420 2.995396 2.644719 3.594228 19 O 2.877562 3.198728 3.765666 2.686914 2.877609 16 17 18 19 16 H 0.000000 17 S 2.460211 0.000000 18 O 2.913365 1.445740 0.000000 19 O 3.198769 1.441829 2.483035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236758 0.7420405 0.6652268 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6363830989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.874532172233E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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= 41 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 -0.000686978 0.000052652 0.000090262 2 6 -0.001582977 -0.000005623 -0.002374145 3 6 -0.001582825 0.000006678 -0.002373744 4 6 -0.000686756 -0.000052913 0.000091019 5 1 -0.000053341 0.000004637 0.000020347 6 1 -0.000175616 0.000007123 -0.000374131 7 1 -0.000175597 -0.000006936 -0.000374073 8 1 -0.000053308 -0.000004667 0.000020465 9 6 -0.000143305 0.000008752 0.001870029 10 6 -0.000252364 0.000347769 0.002121248 11 1 -0.000082755 0.000167548 0.000204505 12 1 -0.000026513 -0.000038158 0.000291102 13 6 -0.000143390 -0.000009950 0.001869731 14 6 -0.000252397 -0.000348920 0.002120725 15 1 -0.000082729 -0.000167611 0.000204351 16 1 -0.000026507 0.000037952 0.000291049 17 16 0.002082370 0.000000192 -0.000317161 18 8 0.004105330 0.000001490 0.000339004 19 8 -0.000180342 -0.000000014 -0.003720582 ------------------------------------------------------------------- Cartesian Forces: Max 0.004105330 RMS 0.001105057 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 = 0.003814676 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 7.56792 # 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 -1.833422 -1.414679 -0.110633 2 6 0 -2.971263 -0.697568 0.292701 3 6 0 -2.971304 0.697270 0.293092 4 6 0 -1.833498 1.414671 -0.109824 5 1 0 -1.840819 -2.502688 -0.108319 6 1 0 -3.856302 -1.241204 0.621816 7 1 0 -3.856376 1.240670 0.622504 8 1 0 -1.840952 2.502679 -0.106890 9 6 0 -0.685762 0.713291 -0.458064 10 6 0 0.678357 1.306744 -0.612725 11 1 0 0.947499 1.502233 -1.666378 12 1 0 0.782233 2.287214 -0.115874 13 6 0 -0.685727 -0.713040 -0.458488 14 6 0 0.678418 -1.306336 -0.613541 15 1 0 0.947550 -1.501150 -1.667321 16 1 0 0.782345 -2.287113 -0.117306 17 16 0 1.648962 -0.000008 0.136339 18 8 0 1.415076 -0.000488 1.563006 19 8 0 3.009243 0.000200 -0.342095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404140 0.000000 3 C 2.432714 1.394838 0.000000 4 C 2.829351 2.432713 1.404139 0.000000 5 H 1.088037 2.167298 3.417435 3.917367 0.000000 6 H 2.158383 1.089564 2.156146 3.417705 2.487290 7 H 3.417706 2.156146 1.089564 2.158383 4.313851 8 H 3.917367 3.417434 2.167298 1.088037 5.005367 9 C 2.442558 2.788850 2.405866 1.389426 3.434967 10 C 3.737282 4.261079 3.809460 2.563977 4.594829 11 H 4.319982 4.902429 4.454717 3.188177 5.122661 12 H 4.532736 4.812961 4.096854 2.757429 5.461101 13 C 1.389426 2.405868 2.788854 2.442560 2.158633 14 C 2.563981 3.809468 4.261090 3.737290 2.834266 15 H 3.188191 4.454720 4.902416 4.319958 3.347920 16 H 2.757431 4.096869 4.812988 4.532759 2.632023 17 S 3.766867 4.675202 4.675213 3.766888 4.301376 18 O 3.918386 4.619477 4.619510 3.918453 4.433417 19 O 5.050433 6.054445 6.054446 5.050428 5.462802 6 7 8 9 10 6 H 0.000000 7 H 2.481875 0.000000 8 H 4.313850 2.487291 0.000000 9 C 3.877952 3.390952 2.158633 0.000000 10 C 5.345958 4.700422 2.834263 1.495637 0.000000 11 H 5.986550 5.327722 3.347888 2.179448 1.104915 12 H 5.874515 4.812188 2.632034 2.179298 1.104071 13 C 3.390952 3.877956 3.434969 1.426331 2.442139 14 C 4.700429 5.345971 4.594836 2.442141 2.613080 15 H 5.327731 5.986534 5.122629 3.005621 3.011462 16 H 4.812201 5.874548 5.461126 3.357660 3.629333 17 S 5.664290 5.664308 4.301407 2.512578 1.791862 18 O 5.496603 5.496656 4.433522 3.001288 2.642994 19 O 7.043147 7.043149 5.462793 3.764972 2.685763 11 12 13 14 15 11 H 0.000000 12 H 1.745730 0.000000 13 C 3.005638 3.357651 0.000000 14 C 3.011466 3.629333 1.495638 0.000000 15 H 3.003383 4.097075 2.179447 1.104915 0.000000 16 H 4.097077 4.574327 2.179300 1.104071 1.745731 17 S 2.449197 2.458906 2.512570 1.791862 2.449203 18 O 3.592453 2.907355 3.001257 2.642965 3.592434 19 O 2.874129 3.200185 3.764979 2.685790 2.874171 16 17 18 19 16 H 0.000000 17 S 2.458904 0.000000 18 O 2.907310 1.445712 0.000000 19 O 3.200220 1.441966 2.484105 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4287159 0.7400106 0.6630116 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5332413901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.880193409797E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-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=5.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 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 -0.000694389 0.000052050 0.000043153 2 6 -0.001515284 -0.000006872 -0.002284306 3 6 -0.001515142 0.000007887 -0.002283897 4 6 -0.000694209 -0.000052246 0.000043879 5 1 -0.000054819 0.000004539 0.000013923 6 1 -0.000165774 0.000006644 -0.000357083 7 1 -0.000165757 -0.000006466 -0.000357020 8 1 -0.000054795 -0.000004563 0.000014037 9 6 -0.000180111 0.000004957 0.001758623 10 6 -0.000266208 0.000288222 0.002030016 11 1 -0.000077473 0.000148784 0.000193652 12 1 -0.000026947 -0.000036099 0.000271550 13 6 -0.000180181 -0.000006031 0.001758368 14 6 -0.000266244 -0.000289339 0.002029687 15 1 -0.000077449 -0.000148865 0.000193533 16 1 -0.000026949 0.000035919 0.000271529 17 16 0.001990660 0.000000184 -0.000161123 18 8 0.004214089 0.000001227 0.000408562 19 8 -0.000243016 0.000000067 -0.003587082 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214089 RMS 0.001077991 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 = 0.003630772 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 7.81218 # 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 -1.836685 -1.414547 -0.110551 2 6 0 -2.978409 -0.697536 0.281986 3 6 0 -2.978449 0.697243 0.282379 4 6 0 -1.836760 1.414539 -0.109739 5 1 0 -1.843925 -2.502569 -0.107701 6 1 0 -3.866610 -1.241244 0.602326 7 1 0 -3.866683 1.240719 0.603018 8 1 0 -1.844056 2.502558 -0.106266 9 6 0 -0.686583 0.713252 -0.449903 10 6 0 0.677026 1.307993 -0.603162 11 1 0 0.943366 1.510469 -1.656301 12 1 0 0.780679 2.285729 -0.100548 13 6 0 -0.686548 -0.713007 -0.450328 14 6 0 0.677086 -1.307591 -0.603979 15 1 0 0.943418 -1.509391 -1.657250 16 1 0 0.780792 -2.285637 -0.101981 17 16 0 1.652415 -0.000008 0.136142 18 8 0 1.430286 -0.000484 1.564649 19 8 0 3.008382 0.000201 -0.354811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404181 0.000000 3 C 2.432627 1.394779 0.000000 4 C 2.829086 2.432626 1.404181 0.000000 5 H 1.088049 2.167269 3.417323 3.917115 0.000000 6 H 2.158430 1.089558 2.156137 3.417676 2.487234 7 H 3.417677 2.156137 1.089558 2.158430 4.313801 8 H 3.917114 3.417323 2.167269 1.088049 5.005127 9 C 2.442422 2.788988 2.406064 1.389397 3.434828 10 C 3.738133 4.262375 3.810472 2.563969 4.595765 11 H 4.321313 4.900261 4.449769 3.182791 5.125585 12 H 4.532410 4.814244 4.098898 2.758631 5.460439 13 C 1.389397 2.406065 2.788991 2.442424 2.158575 14 C 2.563973 3.810478 4.262385 3.738139 2.833683 15 H 3.182805 4.449772 4.900248 4.321290 3.340177 16 H 2.758633 4.098913 4.814270 4.532432 2.633672 17 S 3.773010 4.685333 4.685344 3.773029 4.306584 18 O 3.934333 4.644104 4.644135 3.934394 4.447206 19 O 5.053301 6.060859 6.060860 5.053297 5.465327 6 7 8 9 10 6 H 0.000000 7 H 2.481963 0.000000 8 H 4.313800 2.487235 0.000000 9 C 3.878119 3.391150 2.158575 0.000000 10 C 5.347563 4.701562 2.833680 1.495538 0.000000 11 H 5.984077 5.321077 3.340145 2.178918 1.105005 12 H 5.876297 4.815083 2.633682 2.178897 1.104234 13 C 3.391151 3.878123 3.434830 1.426259 2.442771 14 C 4.701568 5.347575 4.595771 2.442773 2.615584 15 H 5.321086 5.984061 5.125553 3.009108 3.019887 16 H 4.815096 5.876328 5.460463 3.356721 3.629894 17 S 5.676058 5.676075 4.306612 2.514578 1.791319 18 O 5.524732 5.524781 4.447302 3.008151 2.641764 19 O 7.051440 7.051442 5.465320 3.764339 2.684627 11 12 13 14 15 11 H 0.000000 12 H 1.745813 0.000000 13 C 3.009125 3.356712 0.000000 14 C 3.019892 3.629893 1.495539 0.000000 15 H 3.019860 4.105209 2.178917 1.105004 0.000000 16 H 4.105212 4.571366 2.178899 1.104234 1.745814 17 S 2.448907 2.457751 2.514571 1.791318 2.448912 18 O 3.590904 2.902006 3.008124 2.641740 3.590888 19 O 2.870380 3.201710 3.764345 2.684650 2.870417 16 17 18 19 16 H 0.000000 17 S 2.457749 0.000000 18 O 2.901969 1.445674 0.000000 19 O 3.201739 1.442110 2.484897 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334371 0.7379335 0.6608170 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4256202366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.885690584593E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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= 41 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 -0.000691847 0.000051218 0.000003283 2 6 -0.001445857 -0.000007844 -0.002201316 3 6 -0.001445727 0.000008837 -0.002200911 4 6 -0.000691692 -0.000051362 0.000003977 5 1 -0.000055348 0.000004428 0.000008278 6 1 -0.000156319 0.000006227 -0.000341554 7 1 -0.000156303 -0.000006056 -0.000341492 8 1 -0.000055328 -0.000004446 0.000008385 9 6 -0.000204072 0.000002132 0.001663646 10 6 -0.000273577 0.000248187 0.001960837 11 1 -0.000072708 0.000136063 0.000186222 12 1 -0.000027494 -0.000034995 0.000257733 13 6 -0.000204132 -0.000003120 0.001663425 14 6 -0.000273616 -0.000249291 0.001960641 15 1 -0.000072686 -0.000136157 0.000186128 16 1 -0.000027500 0.000034831 0.000257735 17 16 0.001901274 0.000000163 -0.000048399 18 8 0.004256461 0.000001030 0.000444421 19 8 -0.000303528 0.000000156 -0.003471040 ------------------------------------------------------------------- Cartesian Forces: Max 0.004256461 RMS 0.001051549 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 = 0.003529122 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 8.05645 # 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 -1.840015 -1.414413 -0.110643 2 6 0 -2.985417 -0.697510 0.271355 3 6 0 -2.985456 0.697221 0.271750 4 6 0 -1.840089 1.414403 -0.109828 5 1 0 -1.847133 -2.502445 -0.107370 6 1 0 -3.876618 -1.241285 0.583112 7 1 0 -3.876690 1.240770 0.583808 8 1 0 -1.847263 2.502433 -0.105929 9 6 0 -0.687522 0.713203 -0.441941 10 6 0 0.675632 1.309121 -0.593630 11 1 0 0.939360 1.518316 -1.646223 12 1 0 0.779049 2.284194 -0.085494 13 6 0 -0.687487 -0.712962 -0.442367 14 6 0 0.675692 -1.308724 -0.594448 15 1 0 0.939414 -1.517244 -1.647176 16 1 0 0.779161 -2.284111 -0.086927 17 16 0 1.655804 -0.000008 0.136113 18 8 0 1.445999 -0.000481 1.566438 19 8 0 3.007283 0.000201 -0.367490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404214 0.000000 3 C 2.432541 1.394731 0.000000 4 C 2.828816 2.432540 1.404214 0.000000 5 H 1.088061 2.167236 3.417218 3.916855 0.000000 6 H 2.158476 1.089552 2.156136 3.417645 2.487187 7 H 3.417645 2.156136 1.089552 2.158476 4.313755 8 H 3.916855 3.417217 2.167236 1.088061 5.004879 9 C 2.442283 2.789126 2.406265 1.389386 3.434680 10 C 3.738902 4.263572 3.811413 2.563982 4.596610 11 H 4.322480 4.898047 4.444884 3.177522 5.128268 12 H 4.532088 4.815506 4.100927 2.759894 5.459782 13 C 1.389386 2.406266 2.789129 2.442285 2.158530 14 C 2.563985 3.811419 4.263581 3.738908 2.833172 15 H 3.177536 4.444887 4.898034 4.322457 3.332637 16 H 2.759896 4.100941 4.815531 4.532109 2.635434 17 S 3.779178 4.695288 4.695298 3.779195 4.311850 18 O 3.950910 4.669104 4.669132 3.950967 4.461634 19 O 5.056026 6.066908 6.066908 5.056023 5.467747 6 7 8 9 10 6 H 0.000000 7 H 2.482055 0.000000 8 H 4.313755 2.487188 0.000000 9 C 3.878284 3.391354 2.158530 0.000000 10 C 5.349044 4.702624 2.833169 1.495432 0.000000 11 H 5.981553 5.314547 3.332606 2.178359 1.105109 12 H 5.878033 4.817946 2.635444 2.178508 1.104384 13 C 3.391355 3.878288 3.434681 1.426164 2.443316 14 C 4.702629 5.349055 4.596616 2.443317 2.617845 15 H 5.314555 5.981537 5.128237 3.012375 3.027850 16 H 4.817958 5.878063 5.459806 3.355754 3.630259 17 S 5.687554 5.687570 4.311876 2.516743 1.790832 18 O 5.553087 5.553133 4.461722 3.015765 2.640911 19 O 7.059251 7.059253 5.467741 3.763707 2.683468 11 12 13 14 15 11 H 0.000000 12 H 1.745893 0.000000 13 C 3.012392 3.355746 0.000000 14 C 3.027855 3.630258 1.495433 0.000000 15 H 3.035560 4.112845 2.178358 1.105109 0.000000 16 H 4.112849 4.568305 2.178510 1.104384 1.745894 17 S 2.448535 2.456702 2.516736 1.790832 2.448539 18 O 3.589514 2.897143 3.015740 2.640890 3.589500 19 O 2.866380 3.203306 3.763713 2.683488 2.866412 16 17 18 19 16 H 0.000000 17 S 2.456701 0.000000 18 O 2.897111 1.445630 0.000000 19 O 3.203330 1.442259 2.485495 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378865 0.7358388 0.6586528 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3155284056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.891034088638E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-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= 41 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 -0.000682164 0.000050320 -0.000029753 2 6 -0.001376560 -0.000008606 -0.002124247 3 6 -0.001376435 0.000009586 -0.002123850 4 6 -0.000682022 -0.000050427 -0.000029099 5 1 -0.000055140 0.000004318 0.000003507 6 1 -0.000147267 0.000005875 -0.000327369 7 1 -0.000147253 -0.000005709 -0.000327307 8 1 -0.000055122 -0.000004331 0.000003609 9 6 -0.000219039 0.000000060 0.001580945 10 6 -0.000276417 0.000221264 0.001906021 11 1 -0.000068390 0.000127404 0.000181049 12 1 -0.000028035 -0.000034538 0.000247727 13 6 -0.000219092 -0.000000989 0.001580753 14 6 -0.000276456 -0.000222363 0.001905914 15 1 -0.000068370 -0.000127507 0.000180971 16 1 -0.000028044 0.000034384 0.000247744 17 16 0.001814731 0.000000139 0.000032848 18 8 0.004252073 0.000000876 0.000456770 19 8 -0.000360999 0.000000243 -0.003366232 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252073 RMS 0.001025156 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 = 0.003483962 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.30073 # 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 -1.843382 -1.414275 -0.110887 2 6 0 -2.992274 -0.697489 0.260799 3 6 0 -2.992313 0.697206 0.261195 4 6 0 -1.843455 1.414266 -0.110068 5 1 0 -1.850407 -2.502319 -0.107290 6 1 0 -3.886328 -1.241327 0.564143 7 1 0 -3.886399 1.240822 0.564843 8 1 0 -1.850536 2.502306 -0.105843 9 6 0 -0.688547 0.713145 -0.434147 10 6 0 0.674193 1.310170 -0.584083 11 1 0 0.935478 1.525947 -1.636077 12 1 0 0.777343 2.282601 -0.070547 13 6 0 -0.688513 -0.712908 -0.434573 14 6 0 0.674253 -1.309779 -0.584902 15 1 0 0.935532 -1.524881 -1.637035 16 1 0 0.777455 -2.282528 -0.071979 17 16 0 1.659126 -0.000007 0.136211 18 8 0 1.462075 -0.000478 1.568301 19 8 0 3.005945 0.000203 -0.380150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404239 0.000000 3 C 2.432455 1.394695 0.000000 4 C 2.828541 2.432455 1.404238 0.000000 5 H 1.088072 2.167200 3.417116 3.916591 0.000000 6 H 2.158520 1.089546 2.156143 3.417611 2.487146 7 H 3.417612 2.156143 1.089546 2.158520 4.313714 8 H 3.916591 3.417116 2.167201 1.088072 5.004625 9 C 2.442142 2.789264 2.406468 1.389392 3.434524 10 C 3.739613 4.264681 3.812281 2.563997 4.597392 11 H 4.323560 4.895818 4.440044 3.172324 5.130816 12 H 4.531746 4.816715 4.102906 2.761187 5.459110 13 C 1.389392 2.406469 2.789266 2.442143 2.158495 14 C 2.564000 3.812286 4.264689 3.739618 2.832697 15 H 3.172337 4.440046 4.895805 4.323538 3.325201 16 H 2.761188 4.102919 4.816738 4.531766 2.637274 17 S 3.785336 4.705053 4.705062 3.785353 4.317138 18 O 3.967939 4.694317 4.694343 3.967991 4.476534 19 O 5.058578 6.072579 6.072580 5.058576 5.470029 6 7 8 9 10 6 H 0.000000 7 H 2.482149 0.000000 8 H 4.313713 2.487147 0.000000 9 C 3.878447 3.391560 2.158495 0.000000 10 C 5.350413 4.703599 2.832695 1.495320 0.000000 11 H 5.979013 5.308092 3.325172 2.177783 1.105224 12 H 5.879689 4.820738 2.637284 2.178126 1.104527 13 C 3.391561 3.878449 3.434526 1.426053 2.443802 14 C 4.703604 5.350423 4.597396 2.443803 2.619950 15 H 5.308100 5.978996 5.130785 3.015515 3.035542 16 H 4.820750 5.879717 5.459132 3.354755 3.630481 17 S 5.698777 5.698792 4.317162 2.519020 1.790386 18 O 5.581528 5.581570 4.476614 3.023943 2.640324 19 O 7.066577 7.066580 5.470025 3.763040 2.682288 11 12 13 14 15 11 H 0.000000 12 H 1.745971 0.000000 13 C 3.015532 3.354747 0.000000 14 C 3.035548 3.630480 1.495321 0.000000 15 H 3.050828 4.120173 2.177782 1.105224 0.000000 16 H 4.120177 4.565129 2.178128 1.104527 1.745972 17 S 2.448103 2.455726 2.519014 1.790385 2.448107 18 O 3.588219 2.892599 3.023920 2.640306 3.588207 19 O 2.862182 3.204974 3.763045 2.682305 2.862210 16 17 18 19 16 H 0.000000 17 S 2.455725 0.000000 18 O 2.892573 1.445583 0.000000 19 O 3.204995 1.442411 2.485959 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4421017 0.7337468 0.6565248 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2043688836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.896230135692E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-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=7.19D-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= 41 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 -0.000667458 0.000049413 -0.000056707 2 6 -0.001308501 -0.000009204 -0.002052206 3 6 -0.001308381 0.000010176 -0.002051824 4 6 -0.000667324 -0.000049487 -0.000056091 5 1 -0.000054380 0.000004216 -0.000000422 6 1 -0.000138630 0.000005583 -0.000314345 7 1 -0.000138616 -0.000005421 -0.000314284 8 1 -0.000054363 -0.000004225 -0.000000327 9 6 -0.000227725 -0.000001428 0.001507611 10 6 -0.000276099 0.000203015 0.001860285 11 1 -0.000064465 0.000121410 0.000177323 12 1 -0.000028503 -0.000034514 0.000240179 13 6 -0.000227777 0.000000540 0.001507439 14 6 -0.000276134 -0.000204113 0.001860237 15 1 -0.000064445 -0.000121520 0.000177256 16 1 -0.000028514 0.000034368 0.000240206 17 16 0.001731232 0.000000114 0.000091242 18 8 0.004215066 0.000000755 0.000452880 19 8 -0.000414983 0.000000322 -0.003268453 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215066 RMS 0.000998664 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 = 0.003479511 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.54502 # 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 -1.846761 -1.414136 -0.111262 2 6 0 -2.998975 -0.697473 0.250305 3 6 0 -2.999013 0.697194 0.250704 4 6 0 -1.846834 1.414126 -0.110440 5 1 0 -1.853718 -2.502190 -0.107426 6 1 0 -3.895749 -1.241370 0.545386 7 1 0 -3.895818 1.240874 0.546090 8 1 0 -1.853846 2.502177 -0.105973 9 6 0 -0.689635 0.713080 -0.426492 10 6 0 0.672722 1.311172 -0.574490 11 1 0 0.931711 1.533480 -1.625819 12 1 0 0.775565 2.280945 -0.055596 13 6 0 -0.689601 -0.712848 -0.426919 14 6 0 0.672781 -1.310787 -0.575308 15 1 0 0.931767 -1.532420 -1.626781 16 1 0 0.775676 -2.280881 -0.057026 17 16 0 1.662380 -0.000007 0.136406 18 8 0 1.478415 -0.000475 1.570188 19 8 0 3.004369 0.000204 -0.392798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404255 0.000000 3 C 2.432369 1.394667 0.000000 4 C 2.828263 2.432369 1.404255 0.000000 5 H 1.088083 2.167162 3.417019 3.916324 0.000000 6 H 2.158561 1.089541 2.156155 3.417575 2.487111 7 H 3.417576 2.156155 1.089541 2.158561 4.313674 8 H 3.916324 3.417018 2.167162 1.088083 5.004368 9 C 2.441999 2.789402 2.406672 1.389411 3.434363 10 C 3.740278 4.265712 3.813076 2.564001 4.598128 11 H 4.324608 4.893596 4.435234 3.167164 5.133299 12 H 4.531370 4.817852 4.104817 2.762492 5.458406 13 C 1.389411 2.406673 2.789404 2.442000 2.158469 14 C 2.564004 3.813081 4.265719 3.740283 2.832235 15 H 3.167176 4.435236 4.893583 4.324586 3.317803 16 H 2.762493 4.104829 4.817874 4.531389 2.639173 17 S 3.791460 4.714622 4.714630 3.791476 4.322420 18 O 3.985287 4.719631 4.719655 3.985335 4.491779 19 O 5.060937 6.077867 6.077868 5.060936 5.472150 6 7 8 9 10 6 H 0.000000 7 H 2.482244 0.000000 8 H 4.313674 2.487112 0.000000 9 C 3.878606 3.391768 2.158469 0.000000 10 C 5.351683 4.704487 2.832233 1.495204 0.000000 11 H 5.976478 5.301683 3.317775 2.177201 1.105345 12 H 5.881246 4.823443 2.639182 2.177746 1.104666 13 C 3.391769 3.878608 3.434364 1.425928 2.444250 14 C 4.704492 5.351692 4.598132 2.444251 2.621959 15 H 5.301691 5.976462 5.133270 3.018593 3.043096 16 H 4.823453 5.881272 5.458427 3.353721 3.630594 17 S 5.709732 5.709745 4.322443 2.521373 1.789969 18 O 5.609963 5.610001 4.491854 3.032546 2.639925 19 O 7.073424 7.073426 5.472147 3.762313 2.681087 11 12 13 14 15 11 H 0.000000 12 H 1.746048 0.000000 13 C 3.018610 3.353713 0.000000 14 C 3.043102 3.630592 1.495205 0.000000 15 H 3.065900 4.127320 2.177200 1.105345 0.000000 16 H 4.127324 4.561825 2.177748 1.104665 1.746049 17 S 2.447631 2.454801 2.521367 1.789968 2.447634 18 O 3.586971 2.888260 3.032525 2.639909 3.586961 19 O 2.857829 3.206719 3.762317 2.681102 2.857854 16 17 18 19 16 H 0.000000 17 S 2.454800 0.000000 18 O 2.888238 1.445536 0.000000 19 O 3.206737 1.442564 2.486333 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4461122 0.7316708 0.6544366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0931173051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.901282852232E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-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= 41 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 -0.000649325 0.000048510 -0.000078415 2 6 -0.001242316 -0.000009695 -0.001984412 3 6 -0.001242201 0.000010660 -0.001984045 4 6 -0.000649196 -0.000048559 -0.000077836 5 1 -0.000053217 0.000004121 -0.000003600 6 1 -0.000130400 0.000005342 -0.000302308 7 1 -0.000130387 -0.000005182 -0.000302250 8 1 -0.000053200 -0.000004127 -0.000003510 9 6 -0.000232022 -0.000002482 0.001441556 10 6 -0.000273585 0.000190409 0.001820076 11 1 -0.000060886 0.000117122 0.000174498 12 1 -0.000028864 -0.000034779 0.000234166 13 6 -0.000232070 0.000001626 0.001441407 14 6 -0.000273617 -0.000191506 0.001820068 15 1 -0.000060868 -0.000117236 0.000174438 16 1 -0.000028875 0.000034638 0.000234201 17 16 0.001650829 0.000000093 0.000133044 18 8 0.004155471 0.000000656 0.000437892 19 8 -0.000465269 0.000000389 -0.003174971 ------------------------------------------------------------------- Cartesian Forces: Max 0.004155471 RMS 0.000972101 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 = 0.003506361 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.78930 # 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 -1.850137 -1.413996 -0.111750 2 6 0 -3.005518 -0.697460 0.239865 3 6 0 -3.005555 0.697187 0.240265 4 6 0 -1.850209 1.413986 -0.110925 5 1 0 -1.857043 -2.502060 -0.107747 6 1 0 -3.904889 -1.241413 0.526811 7 1 0 -3.904957 1.240926 0.527518 8 1 0 -1.857170 2.502047 -0.106288 9 6 0 -0.690770 0.713010 -0.418955 10 6 0 0.671226 1.312147 -0.564830 11 1 0 0.928052 1.540994 -1.615419 12 1 0 0.773719 2.279218 -0.040567 13 6 0 -0.690736 -0.712782 -0.419383 14 6 0 0.671285 -1.311767 -0.565649 15 1 0 0.928109 -1.539941 -1.616384 16 1 0 0.773830 -2.279164 -0.041995 17 16 0 1.665566 -0.000007 0.136676 18 8 0 1.494950 -0.000472 1.572060 19 8 0 3.002558 0.000206 -0.405441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404265 0.000000 3 C 2.432282 1.394647 0.000000 4 C 2.827982 2.432282 1.404265 0.000000 5 H 1.088093 2.167120 3.416924 3.916053 0.000000 6 H 2.158599 1.089537 2.156172 3.417537 2.487080 7 H 3.417537 2.156172 1.089537 2.158599 4.313636 8 H 3.916053 3.416924 2.167120 1.088093 5.004107 9 C 2.441856 2.789539 2.406876 1.389442 3.434198 10 C 3.740910 4.266673 3.813800 2.563988 4.598830 11 H 4.325658 4.891393 4.430445 3.162019 5.135768 12 H 4.530952 4.818910 4.106654 2.763798 5.457659 13 C 1.389442 2.406877 2.789540 2.441857 2.158449 14 C 2.563990 3.813804 4.266679 3.740914 2.831769 15 H 3.162030 4.430446 4.891380 4.325637 3.310397 16 H 2.763799 4.106665 4.818930 4.530969 2.641117 17 S 3.797532 4.723994 4.724001 3.797546 4.327677 18 O 4.002859 4.744971 4.744993 4.002902 4.507278 19 O 5.063089 6.082773 6.082774 5.063088 5.474091 6 7 8 9 10 6 H 0.000000 7 H 2.482339 0.000000 8 H 4.313636 2.487081 0.000000 9 C 3.878762 3.391977 2.158449 0.000000 10 C 5.352865 4.705289 2.831767 1.495084 0.000000 11 H 5.973964 5.295299 3.310371 2.176618 1.105472 12 H 5.882698 4.826053 2.641126 2.177365 1.104801 13 C 3.391977 3.878764 3.434199 1.425792 2.444674 14 C 4.705293 5.352873 4.598834 2.444674 2.623914 15 H 5.295306 5.973949 5.135740 3.021653 3.050599 16 H 4.826062 5.882722 5.457679 3.352648 3.630619 17 S 5.720425 5.720437 4.327698 2.523775 1.789573 18 O 5.638328 5.638363 4.507346 3.041475 2.639657 19 O 7.079797 7.079800 5.474089 3.761508 2.679870 11 12 13 14 15 11 H 0.000000 12 H 1.746125 0.000000 13 C 3.021669 3.352641 0.000000 14 C 3.050605 3.630617 1.495085 0.000000 15 H 3.080934 4.134370 2.176617 1.105472 0.000000 16 H 4.134374 4.558382 2.177367 1.104801 1.746125 17 S 2.447130 2.453910 2.523769 1.789572 2.447133 18 O 3.585737 2.884048 3.041457 2.639643 3.585729 19 O 2.853357 3.208544 3.761511 2.679883 2.853379 16 17 18 19 16 H 0.000000 17 S 2.453909 0.000000 18 O 2.884029 1.445489 0.000000 19 O 3.208558 1.442719 2.486643 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499413 0.7296200 0.6523902 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9824501510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.906195314731E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 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 -0.000628896 0.000047614 -0.000095706 2 6 -0.001178362 -0.000010082 -0.001920176 3 6 -0.001178252 0.000011039 -0.001919826 4 6 -0.000628772 -0.000047642 -0.000095164 5 1 -0.000051770 0.000004033 -0.000006133 6 1 -0.000122567 0.000005142 -0.000291108 7 1 -0.000122554 -0.000004985 -0.000291052 8 1 -0.000051754 -0.000004036 -0.000006049 9 6 -0.000233263 -0.000003182 0.001381268 10 6 -0.000269552 0.000181405 0.001783065 11 1 -0.000057613 0.000113891 0.000172208 12 1 -0.000029103 -0.000035230 0.000229070 13 6 -0.000233308 0.000002352 0.001381137 14 6 -0.000269580 -0.000182499 0.001783082 15 1 -0.000057596 -0.000114009 0.000172154 16 1 -0.000029116 0.000035092 0.000229110 17 16 0.001573504 0.000000075 0.000162767 18 8 0.004080344 0.000000575 0.000415430 19 8 -0.000511790 0.000000445 -0.003084075 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080344 RMS 0.000945550 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 = 0.003555953 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.03359 # 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 -1.853496 -1.413854 -0.112336 2 6 0 -3.011903 -0.697451 0.229468 3 6 0 -3.011940 0.697183 0.229870 4 6 0 -1.853568 1.413844 -0.111508 5 1 0 -1.860365 -2.501929 -0.108224 6 1 0 -3.913758 -1.241455 0.508390 7 1 0 -3.913825 1.240978 0.509101 8 1 0 -1.860490 2.501915 -0.106760 9 6 0 -0.691939 0.712935 -0.411519 10 6 0 0.669712 1.313106 -0.555091 11 1 0 0.924493 1.548540 -1.604858 12 1 0 0.771811 2.277418 -0.025413 13 6 0 -0.691905 -0.712712 -0.411948 14 6 0 0.669771 -1.312733 -0.555910 15 1 0 0.924550 -1.547494 -1.605828 16 1 0 0.771921 -2.277372 -0.026839 17 16 0 1.668686 -0.000007 0.137003 18 8 0 1.511629 -0.000470 1.573889 19 8 0 3.000514 0.000208 -0.418080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404268 0.000000 3 C 2.432195 1.394633 0.000000 4 C 2.827699 2.432195 1.404268 0.000000 5 H 1.088104 2.167076 3.416833 3.915780 0.000000 6 H 2.158634 1.089532 2.156192 3.417495 2.487052 7 H 3.417495 2.156192 1.089532 2.158634 4.313600 8 H 3.915780 3.416832 2.167076 1.088104 5.003844 9 C 2.441712 2.789675 2.407080 1.389482 3.434029 10 C 3.741514 4.267571 3.814457 2.563953 4.599508 11 H 4.326734 4.889216 4.425668 3.156874 5.138252 12 H 4.530484 4.819886 4.108416 2.765101 5.456864 13 C 1.389482 2.407080 2.789676 2.441713 2.158435 14 C 2.563954 3.814461 4.267576 3.741517 2.831289 15 H 3.156885 4.425669 4.889204 4.326714 3.302955 16 H 2.765102 4.108426 4.819904 4.530501 2.643100 17 S 3.803539 4.733169 4.733176 3.803552 4.332892 18 O 4.020582 4.770282 4.770302 4.020621 4.522957 19 O 5.065024 6.087298 6.087299 5.065023 5.475841 6 7 8 9 10 6 H 0.000000 7 H 2.482433 0.000000 8 H 4.313599 2.487053 0.000000 9 C 3.878916 3.392185 2.158435 0.000000 10 C 5.353968 4.706009 2.831288 1.494962 0.000000 11 H 5.971479 5.288926 3.302931 2.176039 1.105601 12 H 5.884044 4.828571 2.643110 2.176982 1.104934 13 C 3.392186 3.878918 3.434030 1.425647 2.445083 14 C 4.706012 5.353974 4.599511 2.445083 2.625839 15 H 5.288932 5.971464 5.138226 3.024723 3.058108 16 H 4.828579 5.884066 5.456882 3.351537 3.630569 17 S 5.730864 5.730876 4.332912 2.526206 1.789193 18 O 5.666582 5.666615 4.523019 3.050656 2.639482 19 O 7.085706 7.085708 5.475840 3.760616 2.678640 11 12 13 14 15 11 H 0.000000 12 H 1.746202 0.000000 13 C 3.024738 3.351530 0.000000 14 C 3.058113 3.630568 1.494963 0.000000 15 H 3.096034 4.141375 2.176038 1.105601 0.000000 16 H 4.141380 4.554790 2.176984 1.104934 1.746203 17 S 2.446611 2.453044 2.526201 1.789192 2.446613 18 O 3.584494 2.879908 3.050639 2.639470 3.584486 19 O 2.848796 3.210450 3.760618 2.678651 2.848815 16 17 18 19 16 H 0.000000 17 S 2.453044 0.000000 18 O 2.879892 1.445444 0.000000 19 O 3.210462 1.442873 2.486909 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4536070 0.7276003 0.6503866 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8728347681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.910970062255E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 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 -0.000607019 0.000046723 -0.000109318 2 6 -0.001116792 -0.000010393 -0.001858935 3 6 -0.001116688 0.000011341 -0.001858604 4 6 -0.000606899 -0.000046736 -0.000108817 5 1 -0.000050128 0.000003950 -0.000008127 6 1 -0.000115111 0.000004976 -0.000280609 7 1 -0.000115099 -0.000004822 -0.000280557 8 1 -0.000050112 -0.000003951 -0.000008049 9 6 -0.000232367 -0.000003616 0.001325612 10 6 -0.000264465 0.000174643 0.001747760 11 1 -0.000054610 0.000111291 0.000170217 12 1 -0.000029221 -0.000035797 0.000224487 13 6 -0.000232408 0.000002811 0.001325494 14 6 -0.000264490 -0.000175730 0.001747793 15 1 -0.000054594 -0.000111410 0.000170167 16 1 -0.000029232 0.000035663 0.000224530 17 16 0.001499191 0.000000058 0.000183657 18 8 0.003994630 0.000000509 0.000388035 19 8 -0.000554585 0.000000490 -0.002994734 ------------------------------------------------------------------- Cartesian Forces: Max 0.003994630 RMS 0.000919098 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 = 0.003627892 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.27787 # 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 -1.856829 -1.413712 -0.113006 2 6 0 -3.018131 -0.697444 0.219107 3 6 0 -3.018168 0.697181 0.219511 4 6 0 -1.856900 1.413702 -0.112175 5 1 0 -1.863670 -2.501797 -0.108834 6 1 0 -3.922366 -1.241497 0.490100 7 1 0 -3.922433 1.241030 0.490815 8 1 0 -1.863795 2.501783 -0.107365 9 6 0 -0.693133 0.712857 -0.404169 10 6 0 0.668185 1.314060 -0.545266 11 1 0 0.921025 1.556151 -1.594126 12 1 0 0.769846 2.275538 -0.010105 13 6 0 -0.693100 -0.712638 -0.404599 14 6 0 0.668244 -1.313693 -0.546085 15 1 0 0.921084 -1.555113 -1.595099 16 1 0 0.769955 -2.275502 -0.011528 17 16 0 1.671741 -0.000007 0.137377 18 8 0 1.528415 -0.000468 1.575654 19 8 0 2.998239 0.000210 -0.430713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404265 0.000000 3 C 2.432107 1.394625 0.000000 4 C 2.827414 2.432107 1.404265 0.000000 5 H 1.088114 2.167029 3.416743 3.915506 0.000000 6 H 2.158666 1.089528 2.156216 3.417451 2.487028 7 H 3.417451 2.156216 1.089528 2.158666 4.313563 8 H 3.915506 3.416743 2.167029 1.088114 5.003580 9 C 2.441569 2.789810 2.407282 1.389531 3.433857 10 C 3.742096 4.268412 3.815051 2.563893 4.600166 11 H 4.327849 4.887070 4.420899 3.151720 5.140774 12 H 4.529965 4.820782 4.110108 2.766401 5.456014 13 C 1.389531 2.407283 2.789811 2.441570 2.158425 14 C 2.563895 3.815055 4.268417 3.742100 2.830789 15 H 3.151729 4.420900 4.887059 4.327831 3.295459 16 H 2.766401 4.110116 4.820799 4.529980 2.645120 17 S 3.809470 4.742151 4.742158 3.809482 4.338053 18 O 4.038404 4.795527 4.795545 4.038440 4.538765 19 O 5.066735 6.091445 6.091446 5.066735 5.477390 6 7 8 9 10 6 H 0.000000 7 H 2.482527 0.000000 8 H 4.313563 2.487028 0.000000 9 C 3.879067 3.392394 2.158425 0.000000 10 C 5.354999 4.706651 2.830789 1.494838 0.000000 11 H 5.969026 5.282553 3.295436 2.175465 1.105732 12 H 5.885287 4.831005 2.645130 2.176596 1.105067 13 C 3.392394 3.879069 3.433858 1.425495 2.445484 14 C 4.706654 5.355005 4.600169 2.445484 2.627753 15 H 5.282558 5.969012 5.140750 3.027820 3.065658 16 H 4.831012 5.885308 5.456031 3.350385 3.630453 17 S 5.741058 5.741068 4.338071 2.528651 1.788826 18 O 5.694699 5.694728 4.538821 3.060034 2.639372 19 O 7.091157 7.091159 5.477390 3.759628 2.677401 11 12 13 14 15 11 H 0.000000 12 H 1.746281 0.000000 13 C 3.027834 3.350379 0.000000 14 C 3.065663 3.630451 1.494838 0.000000 15 H 3.111263 4.148369 2.175464 1.105732 0.000000 16 H 4.148373 4.551040 2.176597 1.105067 1.746281 17 S 2.446079 2.452197 2.528647 1.788825 2.446081 18 O 3.583224 2.875807 3.060019 2.639361 3.583217 19 O 2.844170 3.212439 3.759630 2.677411 2.844186 16 17 18 19 16 H 0.000000 17 S 2.452197 0.000000 18 O 2.875793 1.445401 0.000000 19 O 3.212449 1.443026 2.487145 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571239 0.7256155 0.6484262 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7645934203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.915609351796E-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= 41 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 -0.000584301 0.000045838 -0.000119905 2 6 -0.001057645 -0.000010645 -0.001800219 3 6 -0.001057546 0.000011583 -0.001799906 4 6 -0.000584186 -0.000045836 -0.000119442 5 1 -0.000048357 0.000003870 -0.000009676 6 1 -0.000108012 0.000004837 -0.000270702 7 1 -0.000108001 -0.000004687 -0.000270652 8 1 -0.000048342 -0.000003870 -0.000009603 9 6 -0.000229968 -0.000003848 0.001273727 10 6 -0.000258657 0.000169235 0.001713235 11 1 -0.000051844 0.000109041 0.000168371 12 1 -0.000029222 -0.000036432 0.000220160 13 6 -0.000230007 0.000003064 0.001273622 14 6 -0.000258678 -0.000170313 0.001713278 15 1 -0.000051829 -0.000109161 0.000168323 16 1 -0.000029234 0.000036301 0.000220205 17 16 0.001427796 0.000000043 0.000198054 18 8 0.003901781 0.000000452 0.000357503 19 8 -0.000593748 0.000000526 -0.002906372 ------------------------------------------------------------------- Cartesian Forces: Max 0.003901781 RMS 0.000892823 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 = 0.003717106 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.52216 # 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 -1.860129 -1.413570 -0.113748 2 6 0 -3.024206 -0.697440 0.208775 3 6 0 -3.024242 0.697182 0.209181 4 6 0 -1.860199 1.413559 -0.112915 5 1 0 -1.866950 -2.501664 -0.109556 6 1 0 -3.930723 -1.241538 0.471923 7 1 0 -3.930788 1.241081 0.472641 8 1 0 -1.867073 2.501651 -0.108082 9 6 0 -0.694347 0.712776 -0.396895 10 6 0 0.666647 1.315013 -0.535352 11 1 0 0.917642 1.563846 -1.583217 12 1 0 0.767829 2.273577 0.005372 13 6 0 -0.694314 -0.712562 -0.397325 14 6 0 0.666706 -1.314651 -0.536170 15 1 0 0.917702 -1.562816 -1.584193 16 1 0 0.767937 -2.273550 0.003951 17 16 0 1.674731 -0.000007 0.137787 18 8 0 1.545280 -0.000466 1.577339 19 8 0 2.995736 0.000212 -0.443338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404257 0.000000 3 C 2.432019 1.394622 0.000000 4 C 2.827129 2.432018 1.404257 0.000000 5 H 1.088124 2.166980 3.416656 3.915231 0.000000 6 H 2.158695 1.089524 2.156242 3.417404 2.487005 7 H 3.417404 2.156242 1.089524 2.158695 4.313528 8 H 3.915231 3.416656 2.166980 1.088124 5.003315 9 C 2.441427 2.789944 2.407484 1.389587 3.433684 10 C 3.742661 4.269202 3.815587 2.563809 4.600808 11 H 4.329013 4.884958 4.416134 3.146549 5.143345 12 H 4.529393 4.821601 4.111734 2.767698 5.455107 13 C 1.389587 2.407484 2.789945 2.441428 2.158419 14 C 2.563810 3.815590 4.269206 3.742663 2.830267 15 H 3.146558 4.416135 4.884946 4.328995 3.287899 16 H 2.767698 4.111742 4.821617 4.529407 2.647178 17 S 3.815320 4.750943 4.750948 3.815331 4.343152 18 O 4.056285 4.820678 4.820695 4.056318 4.554659 19 O 5.068219 6.095217 6.095218 5.068218 5.478733 6 7 8 9 10 6 H 0.000000 7 H 2.482619 0.000000 8 H 4.313528 2.487005 0.000000 9 C 3.879216 3.392602 2.158419 0.000000 10 C 5.355966 4.707221 2.830267 1.494712 0.000000 11 H 5.966609 5.276173 3.287877 2.174899 1.105865 12 H 5.886433 4.833362 2.647187 2.176207 1.105199 13 C 3.392602 3.879217 3.433685 1.425338 2.445879 14 C 4.707223 5.355971 4.600811 2.445879 2.629664 15 H 5.276178 5.966595 5.143322 3.030956 3.073270 16 H 4.833369 5.886452 5.455123 3.349193 3.630274 17 S 5.751014 5.751023 4.343169 2.531101 1.788469 18 O 5.722658 5.722685 4.554711 3.069567 2.639307 19 O 7.096160 7.096162 5.478732 3.758540 2.676158 11 12 13 14 15 11 H 0.000000 12 H 1.746360 0.000000 13 C 3.030969 3.349187 0.000000 14 C 3.073275 3.630272 1.494713 0.000000 15 H 3.126662 4.155368 2.174898 1.105865 0.000000 16 H 4.155372 4.547126 2.176208 1.105199 1.746360 17 S 2.445541 2.451364 2.531097 1.788469 2.445542 18 O 3.581914 2.871721 3.069553 2.639298 3.581909 19 O 2.839498 3.214514 3.758542 2.676166 2.839513 16 17 18 19 16 H 0.000000 17 S 2.451364 0.000000 18 O 2.871710 1.445361 0.000000 19 O 3.214522 1.443178 2.487360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4605035 0.7236681 0.6465091 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6579473814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.920115288044E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 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 -0.000561186 0.000044959 -0.000128013 2 6 -0.001000880 -0.000010862 -0.001743644 3 6 -0.001000788 0.000011788 -0.001743353 4 6 -0.000561077 -0.000044946 -0.000127585 5 1 -0.000046510 0.000003794 -0.000010862 6 1 -0.000101248 0.000004721 -0.000261293 7 1 -0.000101238 -0.000004573 -0.000261246 8 1 -0.000046495 -0.000003793 -0.000010796 9 6 -0.000226507 -0.000003934 0.001224953 10 6 -0.000252358 0.000164606 0.001678938 11 1 -0.000049284 0.000106965 0.000166574 12 1 -0.000029120 -0.000037100 0.000215929 13 6 -0.000226543 0.000003173 0.001224860 14 6 -0.000252375 -0.000165672 0.001678985 15 1 -0.000049270 -0.000107085 0.000166528 16 1 -0.000029131 0.000036972 0.000215975 17 16 0.001359212 0.000000031 0.000207638 18 8 0.003804214 0.000000404 0.000325107 19 8 -0.000629417 0.000000551 -0.002818696 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804214 RMS 0.000866784 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 = 0.003821759 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.76645 # 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 -1.863390 -1.413427 -0.114554 2 6 0 -3.030128 -0.697438 0.198468 3 6 0 -3.030163 0.697186 0.198875 4 6 0 -1.863460 1.413417 -0.113719 5 1 0 -1.870196 -2.501531 -0.110373 6 1 0 -3.938836 -1.241579 0.453842 7 1 0 -3.938900 1.241131 0.454563 8 1 0 -1.870318 2.501518 -0.108894 9 6 0 -0.695575 0.712693 -0.389686 10 6 0 0.665102 1.315967 -0.525347 11 1 0 0.914337 1.571636 -1.572126 12 1 0 0.765765 2.271530 0.021026 13 6 0 -0.695542 -0.712483 -0.390117 14 6 0 0.665161 -1.315612 -0.526165 15 1 0 0.914398 -1.570614 -1.573106 16 1 0 0.765872 -2.271512 0.019609 17 16 0 1.677657 -0.000007 0.138225 18 8 0 1.562206 -0.000465 1.578931 19 8 0 2.993009 0.000215 -0.455952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404243 0.000000 3 C 2.431930 1.394624 0.000000 4 C 2.826843 2.431930 1.404243 0.000000 5 H 1.088134 2.166929 3.416570 3.914955 0.000000 6 H 2.158722 1.089521 2.156270 3.417354 2.486984 7 H 3.417354 2.156270 1.089521 2.158722 4.313492 8 H 3.914955 3.416570 2.166929 1.088134 5.003050 9 C 2.441285 2.790077 2.407685 1.389649 3.433509 10 C 3.743209 4.269945 3.816068 2.563700 4.601438 11 H 4.330229 4.882878 4.411371 3.141359 5.145973 12 H 4.528768 4.822349 4.113303 2.768995 5.454142 13 C 1.389649 2.407685 2.790078 2.441286 2.158416 14 C 2.563701 3.816070 4.269949 3.743212 2.829721 15 H 3.141367 4.411371 4.882868 4.330213 3.280268 16 H 2.768995 4.113310 4.822363 4.528781 2.649275 17 S 3.821082 4.759546 4.759551 3.821092 4.348182 18 O 4.074195 4.845718 4.845733 4.074225 4.570608 19 O 5.069472 6.098619 6.098620 5.069472 5.479864 6 7 8 9 10 6 H 0.000000 7 H 2.482710 0.000000 8 H 4.313492 2.486984 0.000000 9 C 3.879363 3.392810 2.158416 0.000000 10 C 5.356874 4.707723 2.829721 1.494586 0.000000 11 H 5.964227 5.269782 3.280248 2.174342 1.105998 12 H 5.887489 4.835654 2.649284 2.175815 1.105331 13 C 3.392810 3.879363 3.433510 1.425176 2.446273 14 C 4.707726 5.356878 4.601440 2.446273 2.631579 15 H 5.269787 5.964214 5.145952 3.034137 3.080957 16 H 4.835659 5.887506 5.454157 3.347959 3.630032 17 S 5.760738 5.760747 4.348197 2.533547 1.788122 18 O 5.750448 5.750472 4.570655 3.079224 2.639274 19 O 7.100721 7.100723 5.479864 3.757348 2.674914 11 12 13 14 15 11 H 0.000000 12 H 1.746441 0.000000 13 C 3.034149 3.347953 0.000000 14 C 3.080962 3.630031 1.494586 0.000000 15 H 3.142251 4.162381 2.174341 1.105998 0.000000 16 H 4.162385 4.543042 2.175817 1.105331 1.746441 17 S 2.444999 2.450543 2.533543 1.788121 2.445000 18 O 3.580557 2.867637 3.079212 2.639266 3.580552 19 O 2.834799 3.216674 3.757350 2.674921 2.834812 16 17 18 19 16 H 0.000000 17 S 2.450542 0.000000 18 O 2.867627 1.445324 0.000000 19 O 3.216681 1.443328 2.487557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637551 0.7217596 0.6446350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5530483986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924489891917E-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= 41 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 -0.000537892 0.000044086 -0.000134114 2 6 -0.000946476 -0.000010972 -0.001688902 3 6 -0.000946391 0.000011884 -0.001688629 4 6 -0.000537790 -0.000044062 -0.000133723 5 1 -0.000044620 0.000003719 -0.000011753 6 1 -0.000094799 0.000004622 -0.000252302 7 1 -0.000094790 -0.000004478 -0.000252258 8 1 -0.000044606 -0.000003717 -0.000011693 9 6 -0.000222338 -0.000003832 0.001178782 10 6 -0.000245720 0.000160396 0.001644560 11 1 -0.000046905 0.000104954 0.000164770 12 1 -0.000028926 -0.000037780 0.000211699 13 6 -0.000222372 0.000003092 0.001178697 14 6 -0.000245735 -0.000161446 0.001644608 15 1 -0.000046892 -0.000105073 0.000164725 16 1 -0.000028936 0.000037655 0.000211746 17 16 0.001293311 0.000000021 0.000213649 18 8 0.003703626 0.000000363 0.000291738 19 8 -0.000661750 0.000000569 -0.002731599 ------------------------------------------------------------------- Cartesian Forces: Max 0.003703626 RMS 0.000841029 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 = 0.003940175 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.01074 # 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 -1.866609 -1.413284 -0.115417 2 6 0 -3.035900 -0.697437 0.188179 3 6 0 -3.035935 0.697191 0.188588 4 6 0 -1.866677 1.413274 -0.114579 5 1 0 -1.873401 -2.501399 -0.111272 6 1 0 -3.946711 -1.241618 0.435844 7 1 0 -3.946774 1.241181 0.436568 8 1 0 -1.873522 2.501386 -0.109789 9 6 0 -0.696814 0.712608 -0.382536 10 6 0 0.663552 1.316924 -0.515251 11 1 0 0.911105 1.579527 -1.560852 12 1 0 0.763658 2.269394 0.036861 13 6 0 -0.696781 -0.712403 -0.382967 14 6 0 0.663611 -1.316576 -0.516068 15 1 0 0.911167 -1.578514 -1.561836 16 1 0 0.763765 -2.269386 0.035447 17 16 0 1.680520 -0.000007 0.138687 18 8 0 1.579177 -0.000463 1.580420 19 8 0 2.990058 0.000218 -0.468550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404225 0.000000 3 C 2.431840 1.394628 0.000000 4 C 2.826558 2.431840 1.404225 0.000000 5 H 1.088144 2.166876 3.416486 3.914680 0.000000 6 H 2.158746 1.089517 2.156300 3.417303 2.486965 7 H 3.417303 2.156300 1.089517 2.158746 4.313456 8 H 3.914680 3.416486 2.166876 1.088144 5.002785 9 C 2.441145 2.790209 2.407884 1.389717 3.433334 10 C 3.743744 4.270645 3.816499 2.563568 4.602056 11 H 4.331501 4.880833 4.406607 3.136148 5.148662 12 H 4.528091 4.823031 4.114821 2.770296 5.453117 13 C 1.389717 2.407884 2.790210 2.441146 2.158416 14 C 2.563569 3.816501 4.270648 3.743746 2.829151 15 H 3.136155 4.406607 4.880823 4.331485 3.272564 16 H 2.770295 4.114827 4.823044 4.528103 2.651415 17 S 3.826754 4.767964 4.767969 3.826763 4.353137 18 O 4.092110 4.870630 4.870644 4.092137 4.586588 19 O 5.070493 6.101654 6.101655 5.070493 5.480782 6 7 8 9 10 6 H 0.000000 7 H 2.482799 0.000000 8 H 4.313456 2.486965 0.000000 9 C 3.879507 3.393016 2.158416 0.000000 10 C 5.357728 4.708164 2.829151 1.494459 0.000000 11 H 5.961882 5.263379 3.272546 2.173794 1.106131 12 H 5.888461 4.837888 2.651423 2.175421 1.105463 13 C 3.393017 3.879508 3.433334 1.425011 2.446666 14 C 4.708166 5.357732 4.602058 2.446666 2.633500 15 H 5.263383 5.961870 5.148642 3.037366 3.088723 16 H 4.837893 5.888477 5.453131 3.346684 3.629729 17 S 5.770237 5.770245 4.353151 2.535984 1.787782 18 O 5.778058 5.778080 4.586631 3.088981 2.639264 19 O 7.104847 7.104848 5.480781 3.756052 2.673673 11 12 13 14 15 11 H 0.000000 12 H 1.746523 0.000000 13 C 3.037377 3.346678 0.000000 14 C 3.088728 3.629727 1.494459 0.000000 15 H 3.158041 4.169410 2.173793 1.106131 0.000000 16 H 4.169414 4.538780 2.175422 1.105463 1.746523 17 S 2.444455 2.449731 2.535980 1.787782 2.444457 18 O 3.579145 2.863546 3.088969 2.639257 3.579141 19 O 2.830086 3.218922 3.756053 2.673679 2.830098 16 17 18 19 16 H 0.000000 17 S 2.449731 0.000000 18 O 2.863538 1.445290 0.000000 19 O 3.218927 1.443477 2.487743 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668863 0.7198908 0.6428036 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4500003134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.928735137894E-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=7.19D-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= 41 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 -0.000514766 0.000043218 -0.000138560 2 6 -0.000894273 -0.000011103 -0.001635750 3 6 -0.000894195 0.000011999 -0.001635499 4 6 -0.000514672 -0.000043188 -0.000138202 5 1 -0.000042716 0.000003647 -0.000012410 6 1 -0.000088645 0.000004537 -0.000243671 7 1 -0.000088637 -0.000004396 -0.000243631 8 1 -0.000042702 -0.000003644 -0.000012354 9 6 -0.000217609 -0.000003688 0.001134800 10 6 -0.000238864 0.000156380 0.001609939 11 1 -0.000044682 0.000102943 0.000162924 12 1 -0.000028653 -0.000038456 0.000207418 13 6 -0.000217640 0.000002972 0.001134725 14 6 -0.000238876 -0.000157413 0.001609986 15 1 -0.000044669 -0.000103061 0.000162881 16 1 -0.000028663 0.000038333 0.000207465 17 16 0.001229972 0.000000012 0.000216971 18 8 0.003601206 0.000000328 0.000258043 19 8 -0.000690914 0.000000580 -0.002645075 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601206 RMS 0.000815592 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 = 0.004072012 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.25502 # 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 -1.869781 -1.413141 -0.116329 2 6 0 -3.041524 -0.697439 0.177907 3 6 0 -3.041559 0.697198 0.178318 4 6 0 -1.869849 1.413132 -0.115488 5 1 0 -1.876562 -2.501266 -0.112240 6 1 0 -3.954355 -1.241657 0.417919 7 1 0 -3.954417 1.241230 0.418647 8 1 0 -1.876682 2.501253 -0.110753 9 6 0 -0.698061 0.712522 -0.375439 10 6 0 0.661998 1.317884 -0.505065 11 1 0 0.907941 1.587521 -1.549396 12 1 0 0.761512 2.267168 0.052876 13 6 0 -0.698029 -0.712321 -0.375870 14 6 0 0.662057 -1.317543 -0.505882 15 1 0 0.908004 -1.586516 -1.550383 16 1 0 0.761618 -2.267169 0.051465 17 16 0 1.683322 -0.000007 0.139169 18 8 0 1.596180 -0.000462 1.581800 19 8 0 2.986886 0.000220 -0.481128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404203 0.000000 3 C 2.431751 1.394637 0.000000 4 C 2.826273 2.431751 1.404203 0.000000 5 H 1.088154 2.166821 3.416404 3.914405 0.000000 6 H 2.158767 1.089514 2.156332 3.417249 2.486947 7 H 3.417249 2.156332 1.089514 2.158767 4.313421 8 H 3.914405 3.416403 2.166821 1.088154 5.002520 9 C 2.441006 2.790340 2.408082 1.389789 3.433158 10 C 3.744265 4.271306 3.816883 2.563414 4.602663 11 H 4.332828 4.878821 4.401843 3.130914 5.151413 12 H 4.527362 4.823651 4.116295 2.771604 5.452033 13 C 1.389789 2.408083 2.790341 2.441006 2.158418 14 C 2.563414 3.816884 4.271308 3.744267 2.828558 15 H 3.130921 4.401843 4.878812 4.332814 3.264787 16 H 2.771603 4.116301 4.823663 4.527373 2.653601 17 S 3.832333 4.776200 4.776204 3.832341 4.358014 18 O 4.110011 4.895405 4.895417 4.110036 4.602579 19 O 5.071281 6.104325 6.104326 5.071281 5.481482 6 7 8 9 10 6 H 0.000000 7 H 2.482887 0.000000 8 H 4.313421 2.486947 0.000000 9 C 3.879650 3.393222 2.158418 0.000000 10 C 5.358532 4.708546 2.828558 1.494332 0.000000 11 H 5.959572 5.256961 3.264771 2.173256 1.106264 12 H 5.889356 4.840075 2.653609 2.175024 1.105595 13 C 3.393223 3.879650 3.433158 1.424843 2.447059 14 C 4.708548 5.358536 4.602665 2.447059 2.635427 15 H 5.256965 5.959561 5.151395 3.040644 3.096571 16 H 4.840079 5.889370 5.452046 3.345366 3.629361 17 S 5.779516 5.779523 4.358026 2.538406 1.787450 18 O 5.805482 5.805502 4.602618 3.098818 2.639269 19 O 7.108543 7.108544 5.481482 3.754648 2.672437 11 12 13 14 15 11 H 0.000000 12 H 1.746607 0.000000 13 C 3.040654 3.345360 0.000000 14 C 3.096575 3.629359 1.494332 0.000000 15 H 3.174037 4.176455 2.173255 1.106264 0.000000 16 H 4.176458 4.534337 2.175026 1.105594 1.746607 17 S 2.443913 2.448930 2.538403 1.787450 2.443914 18 O 3.577674 2.859444 3.098808 2.639262 3.577670 19 O 2.825373 3.221257 3.754650 2.672442 2.825383 16 17 18 19 16 H 0.000000 17 S 2.448930 0.000000 18 O 2.859437 1.445260 0.000000 19 O 3.221262 1.443623 2.487918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4699036 0.7180621 0.6410145 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3488747009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.932852975628E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.29D-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= 41 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 -0.000491920 0.000042359 -0.000141669 2 6 -0.000844198 -0.000011235 -0.001583990 3 6 -0.000844128 0.000012113 -0.001583758 4 6 -0.000491832 -0.000042321 -0.000141343 5 1 -0.000040816 0.000003576 -0.000012876 6 1 -0.000082771 0.000004463 -0.000235350 7 1 -0.000082763 -0.000004325 -0.000235313 8 1 -0.000040804 -0.000003572 -0.000012826 9 6 -0.000212493 -0.000003487 0.001092695 10 6 -0.000231871 0.000152432 0.001575017 11 1 -0.000042596 0.000100893 0.000161020 12 1 -0.000028313 -0.000039117 0.000203059 13 6 -0.000212521 0.000002793 0.001092627 14 6 -0.000231880 -0.000153445 0.001575059 15 1 -0.000042584 -0.000101010 0.000160977 16 1 -0.000028323 0.000038997 0.000203105 17 16 0.001169080 0.000000003 0.000218258 18 8 0.003497803 0.000000299 0.000224491 19 8 -0.000717068 0.000000585 -0.002559183 ------------------------------------------------------------------- Cartesian Forces: Max 0.003497803 RMS 0.000790497 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 = 0.004216402 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.49931 # 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 -1.872905 -1.412999 -0.117285 2 6 0 -3.047002 -0.697441 0.167649 3 6 0 -3.047036 0.697206 0.168061 4 6 0 -1.872972 1.412990 -0.116443 5 1 0 -1.879675 -2.501134 -0.113270 6 1 0 -3.961773 -1.241695 0.400059 7 1 0 -3.961834 1.241278 0.400790 8 1 0 -1.879794 2.501122 -0.111779 9 6 0 -0.699314 0.712435 -0.368389 10 6 0 0.660440 1.318848 -0.494791 11 1 0 0.904842 1.595617 -1.537758 12 1 0 0.759331 2.264847 0.069069 13 6 0 -0.699282 -0.712238 -0.368821 14 6 0 0.660499 -1.318513 -0.495608 15 1 0 0.904906 -1.594620 -1.538749 16 1 0 0.759436 -2.264859 0.067661 17 16 0 1.686063 -0.000007 0.139667 18 8 0 1.613208 -0.000460 1.583063 19 8 0 2.983496 0.000223 -0.493683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404177 0.000000 3 C 2.431661 1.394648 0.000000 4 C 2.825989 2.431661 1.404177 0.000000 5 H 1.088163 2.166766 3.416323 3.914131 0.000000 6 H 2.158786 1.089510 2.156364 3.417194 2.486930 7 H 3.417194 2.156364 1.089510 2.158786 4.313385 8 H 3.914131 3.416323 2.166766 1.088163 5.002256 9 C 2.440868 2.790471 2.408279 1.389866 3.432982 10 C 3.744775 4.271929 3.817223 2.563238 4.603261 11 H 4.334211 4.876843 4.397078 3.125658 5.154228 12 H 4.526583 4.824214 4.117733 2.772922 5.450888 13 C 1.389866 2.408279 2.790471 2.440869 2.158422 14 C 2.563239 3.817225 4.271932 3.744777 2.827943 15 H 3.125664 4.397078 4.876834 4.334198 3.256939 16 H 2.772921 4.117738 4.824225 4.526593 2.655838 17 S 3.837815 4.784255 4.784259 3.837822 4.362809 18 O 4.127885 4.920034 4.920045 4.127907 4.618565 19 O 5.071834 6.106636 6.106636 5.071834 5.481965 6 7 8 9 10 6 H 0.000000 7 H 2.482974 0.000000 8 H 4.313385 2.486930 0.000000 9 C 3.879790 3.393427 2.158422 0.000000 10 C 5.359291 4.708875 2.827943 1.494205 0.000000 11 H 5.957299 5.250529 3.256924 2.172728 1.106396 12 H 5.890180 4.842224 2.655845 2.174626 1.105726 13 C 3.393428 3.879791 3.432982 1.424673 2.447453 14 C 4.708877 5.359294 4.603263 2.447453 2.637362 15 H 5.250532 5.957288 5.154211 3.043972 3.104498 16 H 4.842228 5.890193 5.450900 3.344005 3.628927 17 S 5.788578 5.788585 4.362820 2.540810 1.787125 18 O 5.832716 5.832733 4.618600 3.108720 2.639284 19 O 7.111814 7.111815 5.481964 3.753136 2.671209 11 12 13 14 15 11 H 0.000000 12 H 1.746692 0.000000 13 C 3.043981 3.344000 0.000000 14 C 3.104502 3.628926 1.494205 0.000000 15 H 3.190237 4.183510 2.172727 1.106396 0.000000 16 H 4.183514 4.529707 2.174628 1.105726 1.746692 17 S 2.443373 2.448138 2.540807 1.787125 2.443374 18 O 3.576138 2.855329 3.108711 2.639278 3.576135 19 O 2.820670 3.223681 3.753138 2.671214 2.820678 16 17 18 19 16 H 0.000000 17 S 2.448138 0.000000 18 O 2.855323 1.445234 0.000000 19 O 3.223685 1.443768 2.488084 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4728121 0.7162738 0.6392672 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2497203831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.936845342148E-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=1.17D-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=7.39D-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=3.75D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 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 -0.000469482 0.000041506 -0.000143683 2 6 -0.000796146 -0.000011370 -0.001533471 3 6 -0.000796081 0.000012229 -0.001533258 4 6 -0.000469403 -0.000041462 -0.000143389 5 1 -0.000038935 0.000003506 -0.000013191 6 1 -0.000077160 0.000004398 -0.000227296 7 1 -0.000077154 -0.000004264 -0.000227263 8 1 -0.000038924 -0.000003502 -0.000013146 9 6 -0.000207085 -0.000003270 0.001052211 10 6 -0.000224798 0.000148483 0.001539781 11 1 -0.000040630 0.000098785 0.000159049 12 1 -0.000027918 -0.000039755 0.000198611 13 6 -0.000207111 0.000002597 0.001052152 14 6 -0.000224808 -0.000149474 0.001539820 15 1 -0.000040619 -0.000098900 0.000159007 16 1 -0.000027926 0.000039638 0.000198657 17 16 0.001110521 -0.000000001 0.000217999 18 8 0.003394025 0.000000272 0.000191421 19 8 -0.000740368 0.000000584 -0.002474010 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394025 RMS 0.000765764 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 = 0.004372833 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.74360 # 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 -1.875979 -1.412858 -0.118283 2 6 0 -3.052335 -0.697446 0.157403 3 6 0 -3.052369 0.697216 0.157816 4 6 0 -1.876045 1.412849 -0.117438 5 1 0 -1.882737 -2.501002 -0.114352 6 1 0 -3.968969 -1.241733 0.382257 7 1 0 -3.969030 1.241326 0.382990 8 1 0 -1.882855 2.500990 -0.112858 9 6 0 -0.700571 0.712346 -0.361384 10 6 0 0.658881 1.319815 -0.484429 11 1 0 0.901803 1.603813 -1.525937 12 1 0 0.757116 2.262431 0.085437 13 6 0 -0.700539 -0.712155 -0.361816 14 6 0 0.658940 -1.319487 -0.485245 15 1 0 0.901868 -1.602825 -1.526932 16 1 0 0.757221 -2.262453 0.084033 17 16 0 1.688742 -0.000007 0.140178 18 8 0 1.630251 -0.000459 1.584205 19 8 0 2.979888 0.000226 -0.506210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404148 0.000000 3 C 2.431571 1.394662 0.000000 4 C 2.825706 2.431571 1.404148 0.000000 5 H 1.088173 2.166709 3.416243 3.913858 0.000000 6 H 2.158803 1.089507 2.156398 3.417137 2.486915 7 H 3.417137 2.156398 1.089507 2.158803 4.313350 8 H 3.913858 3.416243 2.166709 1.088173 5.001993 9 C 2.440732 2.790600 2.408475 1.389947 3.432805 10 C 3.745274 4.272518 3.817523 2.563043 4.603849 11 H 4.335650 4.874898 4.392313 3.120381 5.157106 12 H 4.525753 4.824725 4.119140 2.774255 5.449683 13 C 1.389947 2.408475 2.790600 2.440732 2.158427 14 C 2.563043 3.817524 4.272520 3.745275 2.827307 15 H 3.120386 4.392313 4.874890 4.335638 3.249020 16 H 2.774254 4.119144 4.824734 4.525762 2.658128 17 S 3.843200 4.792132 4.792136 3.843207 4.367520 18 O 4.145718 4.944509 4.944519 4.145738 4.634534 19 O 5.072153 6.108587 6.108588 5.072153 5.482228 6 7 8 9 10 6 H 0.000000 7 H 2.483058 0.000000 8 H 4.313350 2.486915 0.000000 9 C 3.879929 3.393631 2.158427 0.000000 10 C 5.360006 4.709154 2.827307 1.494078 0.000000 11 H 5.955061 5.244083 3.249006 2.172210 1.106528 12 H 5.890938 4.844342 2.658135 2.174227 1.105858 13 C 3.393631 3.879930 3.432806 1.424501 2.447848 14 C 4.709156 5.360009 4.603851 2.447848 2.639302 15 H 5.244086 5.955051 5.157091 3.047348 3.112504 16 H 4.844345 5.890949 5.449693 3.342601 3.628424 17 S 5.797429 5.797435 4.367531 2.543193 1.786807 18 O 5.859753 5.859769 4.634565 3.118676 2.639305 19 O 7.114664 7.114665 5.482228 3.751515 2.669993 11 12 13 14 15 11 H 0.000000 12 H 1.746779 0.000000 13 C 3.047356 3.342597 0.000000 14 C 3.112507 3.628423 1.494078 0.000000 15 H 3.206638 4.190572 2.172209 1.106528 0.000000 16 H 4.190575 4.524884 2.174228 1.105858 1.746780 17 S 2.442837 2.447355 2.543190 1.786806 2.442837 18 O 3.574536 2.851200 3.118668 2.639300 3.574534 19 O 2.815985 3.226194 3.751516 2.669997 2.815993 16 17 18 19 16 H 0.000000 17 S 2.447355 0.000000 18 O 2.851195 1.445211 0.000000 19 O 3.226197 1.443909 2.488243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756162 0.7145260 0.6375613 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1525712113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.940714169809E-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=1.59D-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= 40 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 -0.000447379 0.000040659 -0.000144841 2 6 -0.000750103 -0.000011390 -0.001484048 3 6 -0.000750045 0.000012230 -0.001483854 4 6 -0.000447308 -0.000040612 -0.000144576 5 1 -0.000037083 0.000003437 -0.000013386 6 1 -0.000071800 0.000004339 -0.000219482 7 1 -0.000071794 -0.000004209 -0.000219452 8 1 -0.000037072 -0.000003432 -0.000013345 9 6 -0.000201531 -0.000002911 0.001013175 10 6 -0.000217688 0.000144478 0.001504255 11 1 -0.000038770 0.000096614 0.000157012 12 1 -0.000027475 -0.000040367 0.000194073 13 6 -0.000201555 0.000002263 0.001013123 14 6 -0.000217692 -0.000145447 0.001504289 15 1 -0.000038759 -0.000096727 0.000156970 16 1 -0.000027483 0.000040253 0.000194118 17 16 0.001054192 -0.000000008 0.000216544 18 8 0.003290312 0.000000251 0.000159073 19 8 -0.000760969 0.000000580 -0.002389647 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290312 RMS 0.000741405 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 = 0.004541569 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.98789 # 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 -1.878999 -1.412717 -0.119317 2 6 0 -3.057524 -0.697451 0.147166 3 6 0 -3.057558 0.697228 0.147581 4 6 0 -1.879066 1.412708 -0.118470 5 1 0 -1.885746 -2.500871 -0.115482 6 1 0 -3.975947 -1.241769 0.364509 7 1 0 -3.976007 1.241372 0.365244 8 1 0 -1.885863 2.500860 -0.113984 9 6 0 -0.701830 0.712258 -0.354420 10 6 0 0.657321 1.320784 -0.473981 11 1 0 0.898822 1.612107 -1.513935 12 1 0 0.754872 2.259916 0.101977 13 6 0 -0.701798 -0.712070 -0.354852 14 6 0 0.657380 -1.320462 -0.474798 15 1 0 0.898888 -1.611128 -1.514934 16 1 0 0.754976 -2.259948 0.100576 17 16 0 1.691362 -0.000007 0.140701 18 8 0 1.647305 -0.000458 1.585221 19 8 0 2.976064 0.000229 -0.518706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404115 0.000000 3 C 2.431481 1.394679 0.000000 4 C 2.825425 2.431481 1.404115 0.000000 5 H 1.088182 2.166650 3.416165 3.913586 0.000000 6 H 2.158819 1.089504 2.156433 3.417079 2.486900 7 H 3.417079 2.156433 1.089504 2.158819 4.313314 8 H 3.913586 3.416165 2.166651 1.088182 5.001731 9 C 2.440598 2.790728 2.408668 1.390031 3.432630 10 C 3.745762 4.273075 3.817785 2.562829 4.604428 11 H 4.337143 4.872986 4.387548 3.115083 5.160047 12 H 4.524874 4.825187 4.120521 2.775605 5.448417 13 C 1.390031 2.408668 2.790728 2.440598 2.158435 14 C 2.562830 3.817787 4.273077 3.745763 2.826652 15 H 3.115088 4.387548 4.872979 4.337132 3.241032 16 H 2.775604 4.120525 4.825195 4.524882 2.660477 17 S 3.848486 4.799833 4.799836 3.848492 4.372146 18 O 4.163502 4.968825 4.968833 4.163519 4.650474 19 O 5.072235 6.110183 6.110183 5.072235 5.482271 6 7 8 9 10 6 H 0.000000 7 H 2.483141 0.000000 8 H 4.313314 2.486900 0.000000 9 C 3.880067 3.393834 2.158435 0.000000 10 C 5.360682 4.709387 2.826652 1.493951 0.000000 11 H 5.952859 5.237625 3.241020 2.171702 1.106659 12 H 5.891635 4.846437 2.660483 2.173827 1.105989 13 C 3.393834 3.880067 3.432630 1.424328 2.448243 14 C 4.709388 5.360684 4.604430 2.448243 2.641247 15 H 5.237627 5.952850 5.160033 3.050772 3.120584 16 H 4.846440 5.891646 5.448427 3.341154 3.627850 17 S 5.806070 5.806075 4.372155 2.545552 1.786495 18 O 5.886591 5.886605 4.650501 3.128675 2.639330 19 O 7.117098 7.117099 5.482270 3.749784 2.668789 11 12 13 14 15 11 H 0.000000 12 H 1.746868 0.000000 13 C 3.050780 3.341150 0.000000 14 C 3.120587 3.627848 1.493952 0.000000 15 H 3.223235 4.197633 2.171702 1.106659 0.000000 16 H 4.197636 4.519864 2.173828 1.105989 1.746868 17 S 2.442304 2.446582 2.545550 1.786495 2.442305 18 O 3.572864 2.847058 3.128667 2.639326 3.572862 19 O 2.811328 3.228796 3.749785 2.668792 2.811335 16 17 18 19 16 H 0.000000 17 S 2.446582 0.000000 18 O 2.847054 1.445191 0.000000 19 O 3.228799 1.444049 2.488395 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783199 0.7128185 0.6358965 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0574510776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.944461390787E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-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= 41 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 -0.000425810 0.000039821 -0.000145264 2 6 -0.000705913 -0.000011433 -0.001435655 3 6 -0.000705861 0.000012251 -0.001435479 4 6 -0.000425745 -0.000039769 -0.000145028 5 1 -0.000035266 0.000003370 -0.000013483 6 1 -0.000066677 0.000004286 -0.000211878 7 1 -0.000066672 -0.000004160 -0.000211851 8 1 -0.000035257 -0.000003364 -0.000013445 9 6 -0.000195817 -0.000002554 0.000975413 10 6 -0.000210569 0.000140412 0.001468484 11 1 -0.000037003 0.000094373 0.000154909 12 1 -0.000026993 -0.000040949 0.000189447 13 6 -0.000195837 0.000001929 0.000975364 14 6 -0.000210573 -0.000141358 0.001468511 15 1 -0.000036994 -0.000094484 0.000154868 16 1 -0.000027001 0.000040838 0.000189491 17 16 0.001000007 -0.000000013 0.000214157 18 8 0.003186991 0.000000232 0.000127627 19 8 -0.000779010 0.000000573 -0.002306187 ------------------------------------------------------------------- Cartesian Forces: Max 0.003186991 RMS 0.000717432 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 = 0.004723075 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.23217 # 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 -1.881966 -1.412577 -0.120385 2 6 0 -3.062571 -0.697458 0.136940 3 6 0 -3.062604 0.697240 0.137355 4 6 0 -1.882032 1.412568 -0.119537 5 1 0 -1.888699 -2.500741 -0.116654 6 1 0 -3.982709 -1.241804 0.346810 7 1 0 -3.982769 1.241418 0.347548 8 1 0 -1.888815 2.500730 -0.115153 9 6 0 -0.703090 0.712168 -0.347495 10 6 0 0.655760 1.321754 -0.463450 11 1 0 0.895897 1.620497 -1.501752 12 1 0 0.752599 2.257300 0.118684 13 6 0 -0.703058 -0.711986 -0.347927 14 6 0 0.655819 -1.321439 -0.464266 15 1 0 0.895964 -1.619526 -1.502754 16 1 0 0.752703 -2.257342 0.117287 17 16 0 1.693922 -0.000007 0.141234 18 8 0 1.664363 -0.000457 1.586107 19 8 0 2.972026 0.000233 -0.531167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404080 0.000000 3 C 2.431391 1.394698 0.000000 4 C 2.825145 2.431391 1.404080 0.000000 5 H 1.088192 2.166592 3.416088 3.913316 0.000000 6 H 2.158832 1.089501 2.156469 3.417019 2.486886 7 H 3.417019 2.156469 1.089501 2.158832 4.313278 8 H 3.913316 3.416088 2.166592 1.088192 5.001472 9 C 2.440465 2.790855 2.408860 1.390118 3.432454 10 C 3.746240 4.273602 3.818013 2.562599 4.604999 11 H 4.338690 4.871108 4.382786 3.109765 5.163049 12 H 4.523946 4.825604 4.121882 2.776977 5.447090 13 C 1.390118 2.408861 2.790855 2.440465 2.158443 14 C 2.562599 3.818014 4.273603 3.746241 2.825979 15 H 3.109770 4.382785 4.871101 4.338680 3.232980 16 H 2.776976 4.121886 4.825611 4.523953 2.662888 17 S 3.853671 4.807358 4.807360 3.853676 4.376683 18 O 4.181226 4.992976 4.992983 4.181241 4.666376 19 O 5.072081 6.111424 6.111424 5.072081 5.482092 6 7 8 9 10 6 H 0.000000 7 H 2.483223 0.000000 8 H 4.313278 2.486886 0.000000 9 C 3.880202 3.394036 2.158443 0.000000 10 C 5.361320 4.709578 2.825979 1.493826 0.000000 11 H 5.950693 5.231155 3.232969 2.171205 1.106790 12 H 5.892276 4.848515 2.662894 2.173427 1.106121 13 C 3.394036 3.880202 3.432455 1.424154 2.448639 14 C 4.709578 5.361322 4.604999 2.448639 2.643194 15 H 5.231158 5.950685 5.163036 3.054243 3.128735 16 H 4.848518 5.892285 5.447099 3.339663 3.627200 17 S 5.814505 5.814509 4.376691 2.547885 1.786190 18 O 5.913225 5.913237 4.666401 3.138708 2.639357 19 O 7.119118 7.119118 5.482091 3.747942 2.667600 11 12 13 14 15 11 H 0.000000 12 H 1.746959 0.000000 13 C 3.054250 3.339659 0.000000 14 C 3.128738 3.627199 1.493826 0.000000 15 H 3.240023 4.204687 2.171204 1.106790 0.000000 16 H 4.204690 4.514642 2.173428 1.106121 1.746959 17 S 2.441777 2.445819 2.547883 1.786190 2.441778 18 O 3.571120 2.842905 3.138701 2.639353 3.571118 19 O 2.806706 3.231488 3.747943 2.667603 2.806712 16 17 18 19 16 H 0.000000 17 S 2.445819 0.000000 18 O 2.842901 1.445176 0.000000 19 O 3.231490 1.444185 2.488540 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809263 0.7111513 0.6342723 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9643779494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.948088939649E-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= 41 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.96D-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 -0.000404729 0.000038988 -0.000145103 2 6 -0.000663543 -0.000011428 -0.001388205 3 6 -0.000663497 0.000012224 -0.001388043 4 6 -0.000404673 -0.000038933 -0.000144892 5 1 -0.000033491 0.000003302 -0.000013503 6 1 -0.000061784 0.000004237 -0.000204470 7 1 -0.000061779 -0.000004115 -0.000204445 8 1 -0.000033483 -0.000003297 -0.000013469 9 6 -0.000190020 -0.000002147 0.000938811 10 6 -0.000203468 0.000136286 0.001432501 11 1 -0.000035325 0.000092069 0.000152741 12 1 -0.000026480 -0.000041500 0.000184742 13 6 -0.000190039 0.000001545 0.000938770 14 6 -0.000203471 -0.000137208 0.001432522 15 1 -0.000035316 -0.000092177 0.000152700 16 1 -0.000026488 0.000041391 0.000184784 17 16 0.000947866 -0.000000017 0.000211082 18 8 0.003084306 0.000000214 0.000097220 19 8 -0.000794586 0.000000563 -0.002223743 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084306 RMS 0.000693850 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 = 0.004916633 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.47646 # 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 -1.884878 -1.412438 -0.121485 2 6 0 -3.067477 -0.697465 0.126722 3 6 0 -3.067510 0.697253 0.127138 4 6 0 -1.884943 1.412430 -0.120636 5 1 0 -1.891595 -2.500612 -0.117864 6 1 0 -3.989260 -1.241839 0.329157 7 1 0 -3.989318 1.241463 0.329898 8 1 0 -1.891710 2.500601 -0.116360 9 6 0 -0.704351 0.712079 -0.340606 10 6 0 0.654200 1.322725 -0.452835 11 1 0 0.893026 1.628978 -1.489388 12 1 0 0.750299 2.254580 0.135555 13 6 0 -0.704319 -0.711901 -0.341039 14 6 0 0.654258 -1.322417 -0.453651 15 1 0 0.893094 -1.628016 -1.490395 16 1 0 0.750403 -2.254632 0.134160 17 16 0 1.696423 -0.000007 0.141775 18 8 0 1.681420 -0.000456 1.586860 19 8 0 2.967773 0.000236 -0.543591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404042 0.000000 3 C 2.431302 1.394718 0.000000 4 C 2.824868 2.431302 1.404042 0.000000 5 H 1.088201 2.166532 3.416013 3.913048 0.000000 6 H 2.158843 1.089498 2.156505 3.416958 2.486872 7 H 3.416958 2.156505 1.089498 2.158843 4.313242 8 H 3.913048 3.416013 2.166532 1.088201 5.001213 9 C 2.440334 2.790981 2.409051 1.390208 3.432280 10 C 3.746708 4.274100 3.818207 2.562353 4.605560 11 H 4.340290 4.869264 4.378026 3.104431 5.166111 12 H 4.522969 4.825978 4.123227 2.778373 5.445703 13 C 1.390208 2.409051 2.790981 2.440334 2.158453 14 C 2.562353 3.818208 4.274101 3.746709 2.825290 15 H 3.104435 4.378026 4.869258 4.340281 3.224865 16 H 2.778372 4.123231 4.825985 4.522976 2.665365 17 S 3.858754 4.814708 4.814711 3.858759 4.381131 18 O 4.198884 5.016957 5.016964 4.198897 4.682233 19 O 5.071690 6.112311 6.112311 5.071690 5.481691 6 7 8 9 10 6 H 0.000000 7 H 2.483302 0.000000 8 H 4.313242 2.486872 0.000000 9 C 3.880336 3.394235 2.158453 0.000000 10 C 5.361923 4.709728 2.825290 1.493701 0.000000 11 H 5.948564 5.224677 3.224855 2.170718 1.106919 12 H 5.892864 4.850583 2.665371 2.173027 1.106251 13 C 3.394236 3.880336 3.432280 1.423980 2.449035 14 C 4.709728 5.361924 4.605561 2.449035 2.645142 15 H 5.224679 5.948556 5.166100 3.057759 3.136953 16 H 4.850585 5.892873 5.445711 3.338126 3.626473 17 S 5.822735 5.822739 4.381138 2.550190 1.785891 18 O 5.939652 5.939663 4.682255 3.148768 2.639384 19 O 7.120726 7.120727 5.481691 3.745987 2.666428 11 12 13 14 15 11 H 0.000000 12 H 1.747051 0.000000 13 C 3.057765 3.338123 0.000000 14 C 3.136956 3.626471 1.493701 0.000000 15 H 3.256995 4.211729 2.170717 1.106919 0.000000 16 H 4.211731 4.509213 2.173028 1.106251 1.747051 17 S 2.441255 2.445066 2.550189 1.785891 2.441256 18 O 3.569303 2.838743 3.148762 2.639380 3.569301 19 O 2.802126 3.234269 3.745988 2.666430 2.802131 16 17 18 19 16 H 0.000000 17 S 2.445066 0.000000 18 O 2.838740 1.445163 0.000000 19 O 3.234271 1.444319 2.488679 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834383 0.7095242 0.6326883 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8733636783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.951598754125E-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= 41 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 -0.000384224 0.000038164 -0.000144443 2 6 -0.000622899 -0.000011433 -0.001341660 3 6 -0.000622859 0.000012207 -0.001341514 4 6 -0.000384174 -0.000038106 -0.000144257 5 1 -0.000031759 0.000003236 -0.000013457 6 1 -0.000057109 0.000004192 -0.000197235 7 1 -0.000057106 -0.000004074 -0.000197213 8 1 -0.000031752 -0.000003231 -0.000013427 9 6 -0.000184144 -0.000001735 0.000903268 10 6 -0.000196396 0.000132086 0.001396368 11 1 -0.000033723 0.000089703 0.000150517 12 1 -0.000025942 -0.000042017 0.000179962 13 6 -0.000184160 0.000001155 0.000903231 14 6 -0.000196397 -0.000132980 0.001396383 15 1 -0.000033716 -0.000089808 0.000150477 16 1 -0.000025948 0.000041910 0.000180003 17 16 0.000897708 -0.000000021 0.000207431 18 8 0.002982450 0.000000199 0.000067935 19 8 -0.000807850 0.000000552 -0.002142369 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982450 RMS 0.000670667 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 = 0.005124788 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.72075 # 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 -1.887733 -1.412300 -0.122616 2 6 0 -3.072242 -0.697473 0.116512 3 6 0 -3.072274 0.697268 0.116930 4 6 0 -1.887798 1.412292 -0.121765 5 1 0 -1.894432 -2.500484 -0.119109 6 1 0 -3.995600 -1.241873 0.311549 7 1 0 -3.995658 1.241507 0.312292 8 1 0 -1.894547 2.500474 -0.117602 9 6 0 -0.705610 0.711990 -0.333754 10 6 0 0.652640 1.323695 -0.442139 11 1 0 0.890208 1.637548 -1.476843 12 1 0 0.747975 2.251755 0.152585 13 6 0 -0.705578 -0.711815 -0.334187 14 6 0 0.652699 -1.323393 -0.442955 15 1 0 0.890276 -1.636595 -1.477854 16 1 0 0.748078 -2.251817 0.151194 17 16 0 1.698864 -0.000007 0.142323 18 8 0 1.698473 -0.000455 1.587478 19 8 0 2.963308 0.000239 -0.555973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404001 0.000000 3 C 2.431213 1.394741 0.000000 4 C 2.824593 2.431213 1.404001 0.000000 5 H 1.088210 2.166471 3.415939 3.912783 0.000000 6 H 2.158853 1.089495 2.156542 3.416897 2.486860 7 H 3.416897 2.156542 1.089495 2.158853 4.313207 8 H 3.912783 3.415939 2.166471 1.088210 5.000957 9 C 2.440205 2.791106 2.409239 1.390299 3.432107 10 C 3.747167 4.274571 3.818371 2.562092 4.606112 11 H 4.341942 4.867454 4.373271 3.099080 5.169233 12 H 4.521945 4.826314 4.124561 2.779796 5.444254 13 C 1.390299 2.409239 2.791106 2.440205 2.158464 14 C 2.562092 3.818372 4.274572 3.747168 2.824587 15 H 3.099083 4.373271 4.867449 4.341934 3.216690 16 H 2.779795 4.124564 4.826320 4.521952 2.667913 17 S 3.863734 4.821885 4.821887 3.863738 4.385488 18 O 4.216468 5.040763 5.040769 4.216480 4.698037 19 O 5.071061 6.112847 6.112847 5.071061 5.481067 6 7 8 9 10 6 H 0.000000 7 H 2.483380 0.000000 8 H 4.313207 2.486860 0.000000 9 C 3.880468 3.394434 2.158464 0.000000 10 C 5.362492 4.709840 2.824587 1.493577 0.000000 11 H 5.946472 5.218193 3.216681 2.170241 1.107047 12 H 5.893404 4.852645 2.667918 2.172627 1.106382 13 C 3.394434 3.880468 3.432107 1.423805 2.449431 14 C 4.709841 5.362493 4.606113 2.449431 2.647088 15 H 5.218195 5.946465 5.169223 3.061318 3.145233 16 H 4.852646 5.893411 5.444261 3.336545 3.625664 17 S 5.830762 5.830765 4.385495 2.552466 1.785599 18 O 5.965868 5.965878 4.698056 3.158848 2.639410 19 O 7.121926 7.121926 5.481067 3.743918 2.665272 11 12 13 14 15 11 H 0.000000 12 H 1.747145 0.000000 13 C 3.061324 3.336542 0.000000 14 C 3.145236 3.625663 1.493577 0.000000 15 H 3.274144 4.218749 2.170240 1.107047 0.000000 16 H 4.218752 4.503572 2.172628 1.106382 1.747145 17 S 2.440739 2.444325 2.552464 1.785599 2.440740 18 O 3.567409 2.834574 3.158843 2.639407 3.567407 19 O 2.797593 3.237140 3.743919 2.665275 2.797597 16 17 18 19 16 H 0.000000 17 S 2.444325 0.000000 18 O 2.834571 1.445155 0.000000 19 O 3.237141 1.444450 2.488813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858584 0.7079371 0.6311443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7844189399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.954992776059E-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= 41 RMS=6.90D-08 Max=6.74D-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 -0.000364349 0.000037348 -0.000143361 2 6 -0.000583902 -0.000011482 -0.001295977 3 6 -0.000583866 0.000012234 -0.001295845 4 6 -0.000364305 -0.000037288 -0.000143194 5 1 -0.000030075 0.000003170 -0.000013360 6 1 -0.000052646 0.000004149 -0.000190166 7 1 -0.000052643 -0.000004034 -0.000190148 8 1 -0.000030068 -0.000003165 -0.000013334 9 6 -0.000178191 -0.000001367 0.000868708 10 6 -0.000189381 0.000127842 0.001360121 11 1 -0.000032195 0.000087276 0.000148236 12 1 -0.000025381 -0.000042498 0.000175116 13 6 -0.000178207 0.000000809 0.000868673 14 6 -0.000189383 -0.000128714 0.001360127 15 1 -0.000032187 -0.000087379 0.000148197 16 1 -0.000025388 0.000042395 0.000175157 17 16 0.000849474 -0.000000024 0.000203343 18 8 0.002881569 0.000000189 0.000039866 19 8 -0.000818875 0.000000538 -0.002062160 ------------------------------------------------------------------- Cartesian Forces: Max 0.002881569 RMS 0.000647886 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 = 0.005346534 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.96504 # 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 -1.890531 -1.412163 -0.123774 2 6 0 -3.076866 -0.697483 0.106310 3 6 0 -3.076899 0.697283 0.106729 4 6 0 -1.890595 1.412156 -0.122922 5 1 0 -1.897210 -2.500357 -0.120385 6 1 0 -4.001732 -1.241906 0.293985 7 1 0 -4.001790 1.241550 0.294729 8 1 0 -1.897324 2.500347 -0.118876 9 6 0 -0.706866 0.711900 -0.326936 10 6 0 0.651082 1.324663 -0.431364 11 1 0 0.887441 1.646203 -1.464118 12 1 0 0.745627 2.248820 0.169770 13 6 0 -0.706835 -0.711730 -0.327369 14 6 0 0.651141 -1.324368 -0.432179 15 1 0 0.887510 -1.645260 -1.465133 16 1 0 0.745730 -2.248893 0.168382 17 16 0 1.701246 -0.000007 0.142878 18 8 0 1.715517 -0.000454 1.587957 19 8 0 2.958630 0.000242 -0.568312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403959 0.000000 3 C 2.431124 1.394766 0.000000 4 C 2.824320 2.431124 1.403959 0.000000 5 H 1.088219 2.166411 3.415867 3.912519 0.000000 6 H 2.158861 1.089493 2.156579 3.416834 2.486848 7 H 3.416834 2.156579 1.089493 2.158861 4.313171 8 H 3.912519 3.415867 2.166411 1.088219 5.000704 9 C 2.440078 2.791230 2.409425 1.390393 3.431934 10 C 3.747616 4.275016 3.818506 2.561819 4.606655 11 H 4.343645 4.865680 4.368524 3.093714 5.172413 12 H 4.520874 4.826612 4.125887 2.781249 5.442744 13 C 1.390393 2.409426 2.791230 2.440078 2.158476 14 C 2.561819 3.818507 4.275017 3.747616 2.823872 15 H 3.093717 4.368523 4.865675 4.343638 3.208458 16 H 2.781248 4.125890 4.826618 4.520879 2.670533 17 S 3.868611 4.828889 4.828891 3.868614 4.389754 18 O 4.233973 5.064391 5.064397 4.233983 4.713782 19 O 5.070194 6.113031 6.113031 5.070193 5.480220 6 7 8 9 10 6 H 0.000000 7 H 2.483456 0.000000 8 H 4.313171 2.486848 0.000000 9 C 3.880598 3.394630 2.158476 0.000000 10 C 5.363029 4.709918 2.823872 1.493455 0.000000 11 H 5.944418 5.211704 3.208450 2.169775 1.107174 12 H 5.893897 4.854706 2.670538 2.172229 1.106512 13 C 3.394630 3.880598 3.431934 1.423631 2.449826 14 C 4.709919 5.363030 4.606656 2.449826 2.649031 15 H 5.211706 5.944412 5.172404 3.064920 3.153572 16 H 4.854708 5.893903 5.442750 3.334917 3.624770 17 S 5.838587 5.838590 4.389759 2.554710 1.785314 18 O 5.991869 5.991878 4.713799 3.168943 2.639433 19 O 7.122719 7.122719 5.480219 3.741735 2.664136 11 12 13 14 15 11 H 0.000000 12 H 1.747240 0.000000 13 C 3.064925 3.334914 0.000000 14 C 3.153574 3.624769 1.493455 0.000000 15 H 3.291463 4.225743 2.169774 1.107174 0.000000 16 H 4.225745 4.497714 2.172230 1.106512 1.747240 17 S 2.440230 2.443594 2.554708 1.785314 2.440230 18 O 3.565438 2.830401 3.168938 2.639431 3.565437 19 O 2.793113 3.240100 3.741736 2.664138 2.793117 16 17 18 19 16 H 0.000000 17 S 2.443594 0.000000 18 O 2.830399 1.445149 0.000000 19 O 3.240101 1.444578 2.488941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881890 0.7063899 0.6296399 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6975508146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.958272950290E-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= 41 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 -0.000344939 0.000036539 -0.000141955 2 6 -0.000546589 -0.000011423 -0.001251107 3 6 -0.000546558 0.000012152 -0.001250990 4 6 -0.000344901 -0.000036477 -0.000141810 5 1 -0.000028439 0.000003106 -0.000013224 6 1 -0.000048388 0.000004109 -0.000183257 7 1 -0.000048385 -0.000003998 -0.000183241 8 1 -0.000028434 -0.000003100 -0.000013200 9 6 -0.000172273 -0.000000886 0.000835091 10 6 -0.000182426 0.000123547 0.001323804 11 1 -0.000030732 0.000084798 0.000145906 12 1 -0.000024803 -0.000042944 0.000170213 13 6 -0.000172286 0.000000350 0.000835060 14 6 -0.000182426 -0.000124392 0.001323807 15 1 -0.000030725 -0.000084898 0.000145867 16 1 -0.000024810 0.000042844 0.000170252 17 16 0.000803103 -0.000000026 0.000198906 18 8 0.002781783 0.000000177 0.000013043 19 8 -0.000827770 0.000000523 -0.001983166 ------------------------------------------------------------------- Cartesian Forces: Max 0.002781783 RMS 0.000625509 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 = 0.005583522 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.20932 # 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 -1.893270 -1.412028 -0.124961 2 6 0 -3.081351 -0.697493 0.096117 3 6 0 -3.081383 0.697299 0.096537 4 6 0 -1.893334 1.412022 -0.124107 5 1 0 -1.899926 -2.500231 -0.121692 6 1 0 -4.007658 -1.241938 0.276463 7 1 0 -4.007715 1.241593 0.277209 8 1 0 -1.900040 2.500222 -0.120180 9 6 0 -0.708120 0.711811 -0.320151 10 6 0 0.649526 1.325628 -0.420509 11 1 0 0.884724 1.654941 -1.451212 12 1 0 0.743257 2.245775 0.187107 13 6 0 -0.708088 -0.711645 -0.320584 14 6 0 0.649584 -1.325341 -0.421325 15 1 0 0.884794 -1.654006 -1.452232 16 1 0 0.743359 -2.245859 0.185722 17 16 0 1.703569 -0.000007 0.143438 18 8 0 1.732547 -0.000453 1.588295 19 8 0 2.953741 0.000245 -0.580603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403914 0.000000 3 C 2.431036 1.394792 0.000000 4 C 2.824050 2.431036 1.403914 0.000000 5 H 1.088228 2.166349 3.415796 3.912259 0.000000 6 H 2.158867 1.089490 2.156617 3.416771 2.486837 7 H 3.416771 2.156617 1.089490 2.158867 4.313136 8 H 3.912259 3.415796 2.166349 1.088228 5.000453 9 C 2.439953 2.791352 2.409610 1.390489 3.431764 10 C 3.748055 4.275437 3.818614 2.561533 4.607189 11 H 4.345399 4.863941 4.363784 3.088337 5.175650 12 H 4.519755 4.826877 4.127209 2.782735 5.441172 13 C 1.390489 2.409610 2.791352 2.439953 2.158489 14 C 2.561533 3.818615 4.275438 3.748056 2.823146 15 H 3.088339 4.363784 4.863937 4.345392 3.200172 16 H 2.782734 4.127211 4.826881 4.519760 2.673231 17 S 3.873382 4.835720 4.835721 3.873385 4.393927 18 O 4.251392 5.087836 5.087841 4.251402 4.729462 19 O 5.069086 6.112865 6.112865 5.069086 5.479148 6 7 8 9 10 6 H 0.000000 7 H 2.483531 0.000000 8 H 4.313136 2.486837 0.000000 9 C 3.880726 3.394825 2.158489 0.000000 10 C 5.363537 4.709964 2.823146 1.493333 0.000000 11 H 5.942404 5.205214 3.200165 2.169319 1.107300 12 H 5.894347 4.856773 2.673235 2.171832 1.106641 13 C 3.394825 3.880726 3.431764 1.423457 2.450221 14 C 4.709965 5.363538 4.607190 2.450221 2.650969 15 H 5.205216 5.942399 5.175642 3.068562 3.161965 16 H 4.856774 5.894353 5.441178 3.333243 3.623788 17 S 5.846212 5.846215 4.393931 2.556920 1.785036 18 O 6.017653 6.017660 4.729477 3.179047 2.639455 19 O 7.123107 7.123107 5.479147 3.739436 2.663020 11 12 13 14 15 11 H 0.000000 12 H 1.747337 0.000000 13 C 3.068566 3.333240 0.000000 14 C 3.161967 3.623787 1.493333 0.000000 15 H 3.308947 4.232701 2.169318 1.107300 0.000000 16 H 4.232703 4.491634 2.171832 1.106641 1.747337 17 S 2.439727 2.442876 2.556919 1.785035 2.439727 18 O 3.563388 2.826228 3.179043 2.639452 3.563387 19 O 2.788692 3.243150 3.739437 2.663022 2.788696 16 17 18 19 16 H 0.000000 17 S 2.442876 0.000000 18 O 2.826226 1.445147 0.000000 19 O 3.243151 1.444703 2.489063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904321 0.7048825 0.6281749 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6127657218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.961441223791E-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=1.21D-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=8.09D-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= 41 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 -0.000326153 0.000035739 -0.000140245 2 6 -0.000510835 -0.000011389 -0.001207054 3 6 -0.000510809 0.000012095 -0.001206949 4 6 -0.000326121 -0.000035676 -0.000140120 5 1 -0.000026854 0.000003042 -0.000013052 6 1 -0.000044327 0.000004069 -0.000176497 7 1 -0.000044325 -0.000003962 -0.000176483 8 1 -0.000026849 -0.000003036 -0.000013032 9 6 -0.000166329 -0.000000431 0.000802358 10 6 -0.000175544 0.000119219 0.001287458 11 1 -0.000029333 0.000082270 0.000143528 12 1 -0.000024211 -0.000043352 0.000165259 13 6 -0.000166341 -0.000000083 0.000802329 14 6 -0.000175543 -0.000120040 0.001287456 15 1 -0.000029326 -0.000082368 0.000143489 16 1 -0.000024217 0.000043255 0.000165297 17 16 0.000758542 -0.000000028 0.000194195 18 8 0.002683189 0.000000169 -0.000012490 19 8 -0.000834614 0.000000508 -0.001905446 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683189 RMS 0.000603539 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 = 0.005836510 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.45361 # 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 -1.895949 -1.411894 -0.126173 2 6 0 -3.085697 -0.697504 0.085933 3 6 0 -3.085729 0.697316 0.086353 4 6 0 -1.896012 1.411888 -0.125318 5 1 0 -1.902581 -2.500106 -0.123026 6 1 0 -4.013379 -1.241969 0.258982 7 1 0 -4.013436 1.241634 0.259730 8 1 0 -1.902694 2.500098 -0.121513 9 6 0 -0.709369 0.711722 -0.313399 10 6 0 0.647972 1.326590 -0.409577 11 1 0 0.882057 1.663756 -1.438125 12 1 0 0.740866 2.242617 0.204591 13 6 0 -0.709337 -0.711561 -0.313833 14 6 0 0.648030 -1.326309 -0.410393 15 1 0 0.882128 -1.662831 -1.439150 16 1 0 0.740967 -2.242711 0.203210 17 16 0 1.705833 -0.000007 0.144004 18 8 0 1.749561 -0.000452 1.588491 19 8 0 2.948640 0.000249 -0.592845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403867 0.000000 3 C 2.430949 1.394819 0.000000 4 C 2.823783 2.430949 1.403867 0.000000 5 H 1.088237 2.166288 3.415726 3.912001 0.000000 6 H 2.158873 1.089488 2.156655 3.416707 2.486827 7 H 3.416707 2.156655 1.089488 2.158873 4.313100 8 H 3.912001 3.415726 2.166288 1.088237 5.000205 9 C 2.439830 2.791472 2.409792 1.390586 3.431594 10 C 3.748486 4.275835 3.818698 2.561237 4.607715 11 H 4.347202 4.862239 4.359056 3.082948 5.178943 12 H 4.518590 4.827108 4.128531 2.784256 5.439538 13 C 1.390586 2.409792 2.791472 2.439830 2.158502 14 C 2.561237 3.818698 4.275836 3.748486 2.822410 15 H 3.082951 4.359055 4.862235 4.347196 3.191836 16 H 2.784255 4.128532 4.827113 4.518594 2.676010 17 S 3.878047 4.842379 4.842380 3.878050 4.398005 18 O 4.268721 5.111094 5.111098 4.268730 4.745071 19 O 5.067739 6.112350 6.112350 5.067738 5.477851 6 7 8 9 10 6 H 0.000000 7 H 2.483604 0.000000 8 H 4.313100 2.486827 0.000000 9 C 3.880852 3.395017 2.158502 0.000000 10 C 5.364015 4.709980 2.822410 1.493213 0.000000 11 H 5.940430 5.198726 3.191829 2.168874 1.107424 12 H 5.894756 4.858847 2.676014 2.171436 1.106769 13 C 3.395017 3.880852 3.431594 1.423283 2.450615 14 C 4.709980 5.364016 4.607715 2.450615 2.652899 15 H 5.198727 5.940425 5.178936 3.072243 3.170408 16 H 4.858848 5.894761 5.439543 3.331521 3.622715 17 S 5.853638 5.853640 4.398009 2.559096 1.784764 18 O 6.043214 6.043221 4.745084 3.189156 2.639473 19 O 7.123091 7.123091 5.477850 3.737020 2.661925 11 12 13 14 15 11 H 0.000000 12 H 1.747436 0.000000 13 C 3.072247 3.331519 0.000000 14 C 3.170409 3.622714 1.493213 0.000000 15 H 3.326587 4.239618 2.168874 1.107424 0.000000 16 H 4.239620 4.485328 2.171437 1.106769 1.747436 17 S 2.439231 2.442170 2.559095 1.784763 2.439231 18 O 3.561258 2.822056 3.189152 2.639471 3.561257 19 O 2.784336 3.246288 3.737020 2.661926 2.784338 16 17 18 19 16 H 0.000000 17 S 2.442170 0.000000 18 O 2.822054 1.445149 0.000000 19 O 3.246289 1.444824 2.489180 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925897 0.7034146 0.6267490 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5300688940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.964499544367E-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= 41 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 -0.000307952 0.000034948 -0.000138282 2 6 -0.000476619 -0.000011344 -0.001163796 3 6 -0.000476597 0.000012026 -0.001163703 4 6 -0.000307924 -0.000034884 -0.000138174 5 1 -0.000025319 0.000002979 -0.000012852 6 1 -0.000040457 0.000004031 -0.000169883 7 1 -0.000040456 -0.000003928 -0.000169870 8 1 -0.000025315 -0.000002973 -0.000012834 9 6 -0.000160397 0.000000032 0.000770476 10 6 -0.000168742 0.000114866 0.001251118 11 1 -0.000027993 0.000079699 0.000141104 12 1 -0.000023607 -0.000043722 0.000160261 13 6 -0.000160407 -0.000000524 0.000770453 14 6 -0.000168741 -0.000115661 0.001251111 15 1 -0.000027987 -0.000079794 0.000141067 16 1 -0.000023612 0.000043627 0.000160297 17 16 0.000715744 -0.000000029 0.000189268 18 8 0.002585869 0.000000161 -0.000036709 19 8 -0.000839487 0.000000490 -0.001829051 ------------------------------------------------------------------- Cartesian Forces: Max 0.002585869 RMS 0.000581976 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 = 0.006106440 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.69790 # 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 -1.898567 -1.411762 -0.127410 2 6 0 -3.089904 -0.697515 0.075757 3 6 0 -3.089935 0.697333 0.076178 4 6 0 -1.898631 1.411757 -0.126554 5 1 0 -1.905173 -2.499983 -0.124386 6 1 0 -4.018897 -1.241999 0.241543 7 1 0 -4.018954 1.241675 0.242292 8 1 0 -1.905285 2.499976 -0.122871 9 6 0 -0.710613 0.711634 -0.306680 10 6 0 0.646421 1.327547 -0.398570 11 1 0 0.879438 1.672647 -1.424858 12 1 0 0.738455 2.239343 0.222218 13 6 0 -0.710581 -0.711477 -0.307113 14 6 0 0.646479 -1.327273 -0.399386 15 1 0 0.879510 -1.671730 -1.425887 16 1 0 0.738556 -2.239448 0.220840 17 16 0 1.708038 -0.000007 0.144573 18 8 0 1.766555 -0.000451 1.588542 19 8 0 2.943330 0.000252 -0.605034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403819 0.000000 3 C 2.430862 1.394848 0.000000 4 C 2.823519 2.430862 1.403819 0.000000 5 H 1.088245 2.166227 3.415658 3.911746 0.000000 6 H 2.158876 1.089485 2.156693 3.416643 2.486818 7 H 3.416643 2.156693 1.089485 2.158876 4.313065 8 H 3.911746 3.415658 2.166227 1.088245 4.999959 9 C 2.439710 2.791591 2.409971 1.390685 3.431427 10 C 3.748907 4.276211 3.818758 2.560931 4.608231 11 H 4.349053 4.860575 4.354340 3.077552 5.182290 12 H 4.517377 4.827309 4.129854 2.785814 5.437841 13 C 1.390685 2.409971 2.791591 2.439710 2.158517 14 C 2.560931 3.818758 4.276211 3.748907 2.821666 15 H 3.077554 4.354340 4.860572 4.349048 3.183451 16 H 2.785814 4.129856 4.827313 4.517381 2.678873 17 S 3.882606 4.848865 4.848866 3.882608 4.401989 18 O 4.285955 5.134161 5.134164 4.285962 4.760606 19 O 5.066150 6.111486 6.111486 5.066149 5.476329 6 7 8 9 10 6 H 0.000000 7 H 2.483675 0.000000 8 H 4.313065 2.486818 0.000000 9 C 3.880976 3.395208 2.158517 0.000000 10 C 5.364467 4.709968 2.821666 1.493095 0.000000 11 H 5.938497 5.192242 3.183446 2.168440 1.107547 12 H 5.895127 4.860935 2.678876 2.171043 1.106897 13 C 3.395208 3.880976 3.431427 1.423110 2.451007 14 C 4.709968 5.364467 4.608231 2.451007 2.654820 15 H 5.192243 5.938493 5.182284 3.075962 3.178895 16 H 4.860936 5.895131 5.437846 3.329752 3.621547 17 S 5.860865 5.860866 4.401993 2.561236 1.784498 18 O 6.068551 6.068557 4.760617 3.199264 2.639487 19 O 7.122674 7.122674 5.476328 3.734485 2.660852 11 12 13 14 15 11 H 0.000000 12 H 1.747536 0.000000 13 C 3.075965 3.329750 0.000000 14 C 3.178897 3.621547 1.493095 0.000000 15 H 3.344377 4.246486 2.168440 1.107547 0.000000 16 H 4.246487 4.478791 2.171043 1.106896 1.747536 17 S 2.438742 2.441476 2.561236 1.784498 2.438742 18 O 3.559046 2.817890 3.199261 2.639485 3.559046 19 O 2.780047 3.249515 3.734485 2.660853 2.780050 16 17 18 19 16 H 0.000000 17 S 2.441476 0.000000 18 O 2.817889 1.445154 0.000000 19 O 3.249515 1.444942 2.489292 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946638 0.7019862 0.6253620 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4494647820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.967449858848E-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= 41 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 -0.000290338 0.000034167 -0.000136098 2 6 -0.000443899 -0.000011289 -0.001121326 3 6 -0.000443878 0.000011949 -0.001121242 4 6 -0.000290315 -0.000034103 -0.000136004 5 1 -0.000023836 0.000002916 -0.000012628 6 1 -0.000036774 0.000003994 -0.000163411 7 1 -0.000036772 -0.000003895 -0.000163400 8 1 -0.000023833 -0.000002910 -0.000012613 9 6 -0.000154490 0.000000503 0.000739420 10 6 -0.000162028 0.000110500 0.001214817 11 1 -0.000026711 0.000077088 0.000138640 12 1 -0.000022993 -0.000044052 0.000155225 13 6 -0.000154498 -0.000000974 0.000739400 14 6 -0.000162028 -0.000111270 0.001214806 15 1 -0.000026705 -0.000077181 0.000138602 16 1 -0.000022998 0.000043959 0.000155260 17 16 0.000674669 -0.000000031 0.000184168 18 8 0.002489893 0.000000154 -0.000059601 19 8 -0.000842464 0.000000475 -0.001754016 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489893 RMS 0.000560821 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 = 0.006394737 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.94219 # 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 -1.901124 -1.411632 -0.128672 2 6 0 -3.093972 -0.697527 0.065591 3 6 0 -3.094003 0.697351 0.066013 4 6 0 -1.901187 1.411627 -0.127815 5 1 0 -1.907700 -2.499862 -0.125772 6 1 0 -4.024214 -1.242029 0.224146 7 1 0 -4.024270 1.241715 0.224896 8 1 0 -1.907812 2.499855 -0.124255 9 6 0 -0.711851 0.711546 -0.299992 10 6 0 0.644873 1.328498 -0.387487 11 1 0 0.876868 1.681608 -1.411410 12 1 0 0.736025 2.235951 0.239984 13 6 0 -0.711819 -0.711393 -0.300426 14 6 0 0.644931 -1.328231 -0.388303 15 1 0 0.876940 -1.680701 -1.412444 16 1 0 0.736125 -2.236066 0.238609 17 16 0 1.710183 -0.000007 0.145147 18 8 0 1.783525 -0.000450 1.588446 19 8 0 2.937809 0.000255 -0.617168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403770 0.000000 3 C 2.430776 1.394878 0.000000 4 C 2.823259 2.430776 1.403770 0.000000 5 H 1.088254 2.166165 3.415592 3.911495 0.000000 6 H 2.158879 1.089483 2.156732 3.416579 2.486809 7 H 3.416579 2.156732 1.089483 2.158879 4.313031 8 H 3.911495 3.415592 2.166165 1.088254 4.999718 9 C 2.439591 2.791709 2.410148 1.390784 3.431261 10 C 3.749319 4.276566 3.818796 2.560617 4.608738 11 H 4.350953 4.858949 4.349639 3.072148 5.185690 12 H 4.516118 4.827482 4.131183 2.787413 5.436082 13 C 1.390784 2.410148 2.791709 2.439591 2.158531 14 C 2.560617 3.818796 4.276566 3.749319 2.820917 15 H 3.072150 4.349639 4.858946 4.350949 3.175023 16 H 2.787413 4.131184 4.827485 4.516121 2.681823 17 S 3.887056 4.855180 4.855181 3.887058 4.405878 18 O 4.303088 5.157032 5.157035 4.303094 4.776060 19 O 5.064319 6.110274 6.110274 5.064319 5.474580 6 7 8 9 10 6 H 0.000000 7 H 2.483744 0.000000 8 H 4.313031 2.486809 0.000000 9 C 3.881098 3.395395 2.158531 0.000000 10 C 5.364893 4.709930 2.820917 1.492978 0.000000 11 H 5.936607 5.185765 3.175018 2.168017 1.107668 12 H 5.895462 4.863039 2.681826 2.170652 1.107023 13 C 3.395395 3.881098 3.431261 1.422939 2.451397 14 C 4.709930 5.364893 4.608738 2.451397 2.656729 15 H 5.185766 5.936603 5.185685 3.079716 3.187423 16 H 4.863039 5.895466 5.436086 3.327934 3.620282 17 S 5.867894 5.867895 4.405880 2.563339 1.784240 18 O 6.093658 6.093663 4.776070 3.209367 2.639497 19 O 7.121857 7.121857 5.474579 3.731830 2.659801 11 12 13 14 15 11 H 0.000000 12 H 1.747637 0.000000 13 C 3.079719 3.327932 0.000000 14 C 3.187425 3.620281 1.492978 0.000000 15 H 3.362309 4.253297 2.168017 1.107668 0.000000 16 H 4.253298 4.472017 2.170652 1.107023 1.747637 17 S 2.438261 2.440796 2.563338 1.784239 2.438261 18 O 3.556752 2.813734 3.209365 2.639496 3.556752 19 O 2.775833 3.252829 3.731830 2.659802 2.775835 16 17 18 19 16 H 0.000000 17 S 2.440796 0.000000 18 O 2.813732 1.445161 0.000000 19 O 3.252830 1.445057 2.489399 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966561 0.7005972 0.6240136 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3709572188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.970294110913E-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= 39 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 -0.000273311 0.000033397 -0.000133718 2 6 -0.000412634 -0.000011223 -0.001079635 3 6 -0.000412619 0.000011860 -0.001079563 4 6 -0.000273291 -0.000033333 -0.000133639 5 1 -0.000022404 0.000002855 -0.000012384 6 1 -0.000033270 0.000003959 -0.000157077 7 1 -0.000033269 -0.000003863 -0.000157068 8 1 -0.000022401 -0.000002849 -0.000012370 9 6 -0.000148620 0.000000979 0.000709168 10 6 -0.000155409 0.000106130 0.001178586 11 1 -0.000025484 0.000074442 0.000136135 12 1 -0.000022371 -0.000044340 0.000150157 13 6 -0.000148627 -0.000001430 0.000709152 14 6 -0.000155408 -0.000106875 0.001178571 15 1 -0.000025479 -0.000074532 0.000136099 16 1 -0.000022376 0.000044251 0.000150191 17 16 0.000635274 -0.000000032 0.000178935 18 8 0.002395317 0.000000147 -0.000081161 19 8 -0.000843616 0.000000457 -0.001680377 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395317 RMS 0.000540074 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 = 0.006702478 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.18648 # 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 -1.903618 -1.411504 -0.129957 2 6 0 -3.097902 -0.697540 0.055434 3 6 0 -3.097933 0.697370 0.055856 4 6 0 -1.903681 1.411499 -0.129100 5 1 0 -1.910164 -2.499743 -0.127181 6 1 0 -4.029330 -1.242057 0.206789 7 1 0 -4.029386 1.241754 0.207541 8 1 0 -1.910275 2.499736 -0.125663 9 6 0 -0.713082 0.711459 -0.293336 10 6 0 0.643328 1.329441 -0.376332 11 1 0 0.874345 1.690637 -1.397782 12 1 0 0.733577 2.232438 0.257884 13 6 0 -0.713050 -0.711310 -0.293770 14 6 0 0.643387 -1.329182 -0.377148 15 1 0 0.874417 -1.689739 -1.398820 16 1 0 0.733677 -2.232565 0.256512 17 16 0 1.712270 -0.000007 0.145724 18 8 0 1.800468 -0.000449 1.588202 19 8 0 2.932080 0.000259 -0.629245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403719 0.000000 3 C 2.430691 1.394909 0.000000 4 C 2.823003 2.430691 1.403719 0.000000 5 H 1.088262 2.166104 3.415527 3.911248 0.000000 6 H 2.158880 1.089480 2.156770 3.416514 2.486800 7 H 3.416514 2.156770 1.089480 2.158880 4.312996 8 H 3.911248 3.415527 2.166104 1.088262 4.999479 9 C 2.439475 2.791824 2.410322 1.390884 3.431097 10 C 3.749722 4.276900 3.818814 2.560296 4.609235 11 H 4.352900 4.857362 4.344955 3.066741 5.189142 12 H 4.514812 4.827627 4.132520 2.789055 5.434259 13 C 1.390884 2.410322 2.791824 2.439475 2.158547 14 C 2.560296 3.818814 4.276901 3.749722 2.820163 15 H 3.066743 4.344955 4.857359 4.352896 3.166554 16 H 2.789054 4.132521 4.827630 4.514815 2.684864 17 S 3.891397 4.861323 4.861324 3.891399 4.409669 18 O 4.320116 5.179705 5.179708 4.320121 4.791430 19 O 5.062246 6.108714 6.108714 5.062246 5.472604 6 7 8 9 10 6 H 0.000000 7 H 2.483811 0.000000 8 H 4.312996 2.486800 0.000000 9 C 3.881218 3.395581 2.158547 0.000000 10 C 5.365294 4.709868 2.820163 1.492863 0.000000 11 H 5.934760 5.179299 3.166549 2.167605 1.107787 12 H 5.895762 4.865163 2.684867 2.170263 1.107148 13 C 3.395581 3.881218 3.431097 1.422769 2.451784 14 C 4.709869 5.365294 4.609235 2.451784 2.658623 15 H 5.179299 5.934757 5.189137 3.083504 3.195987 16 H 4.865163 5.895766 5.434263 3.326066 3.618915 17 S 5.874725 5.874727 4.409672 2.565402 1.783988 18 O 6.118533 6.118537 4.791438 3.219462 2.639503 19 O 7.120641 7.120641 5.472603 3.729054 2.658773 11 12 13 14 15 11 H 0.000000 12 H 1.747739 0.000000 13 C 3.083507 3.326065 0.000000 14 C 3.195989 3.618914 1.492863 0.000000 15 H 3.380376 4.260045 2.167605 1.107787 0.000000 16 H 4.260046 4.465004 2.170264 1.107148 1.747739 17 S 2.437787 2.440130 2.565402 1.783987 2.437788 18 O 3.554375 2.809589 3.219459 2.639502 3.554374 19 O 2.771697 3.256231 3.729054 2.658774 2.771699 16 17 18 19 16 H 0.000000 17 S 2.440130 0.000000 18 O 2.809588 1.445172 0.000000 19 O 3.256231 1.445168 2.489501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985684 0.6992474 0.6227037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2945499431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.973034238989E-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= 39 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 -0.000256843 0.000032634 -0.000131168 2 6 -0.000382805 -0.000011123 -0.001038724 3 6 -0.000382790 0.000011737 -0.001038659 4 6 -0.000256827 -0.000032570 -0.000131101 5 1 -0.000021022 0.000002795 -0.000012122 6 1 -0.000029947 0.000003923 -0.000150879 7 1 -0.000029947 -0.000003831 -0.000150871 8 1 -0.000021019 -0.000002789 -0.000012111 9 6 -0.000142810 0.000001478 0.000679702 10 6 -0.000148893 0.000101768 0.001142454 11 1 -0.000024312 0.000071764 0.000133594 12 1 -0.000021743 -0.000044586 0.000145061 13 6 -0.000142816 -0.000001910 0.000679685 14 6 -0.000148892 -0.000102488 0.001142435 15 1 -0.000024307 -0.000071852 0.000133557 16 1 -0.000021747 0.000044500 0.000145095 17 16 0.000597555 -0.000000032 0.000173587 18 8 0.002302191 0.000000142 -0.000101382 19 8 -0.000843027 0.000000440 -0.001608153 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302191 RMS 0.000519733 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 = 0.007031018 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.43076 # 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 -1.906049 -1.411377 -0.131265 2 6 0 -3.101694 -0.697553 0.045287 3 6 0 -3.101725 0.697388 0.045710 4 6 0 -1.906112 1.411374 -0.130407 5 1 0 -1.912562 -2.499625 -0.128614 6 1 0 -4.034248 -1.242085 0.189475 7 1 0 -4.034303 1.241792 0.190228 8 1 0 -1.912673 2.499619 -0.127094 9 6 0 -0.714305 0.711372 -0.286711 10 6 0 0.641788 1.330377 -0.365104 11 1 0 0.871868 1.699730 -1.383972 12 1 0 0.731111 2.228804 0.275914 13 6 0 -0.714273 -0.711228 -0.287145 14 6 0 0.641847 -1.330125 -0.365920 15 1 0 0.871941 -1.698841 -1.385016 16 1 0 0.731211 -2.228941 0.274545 17 16 0 1.714298 -0.000007 0.146304 18 8 0 1.817381 -0.000448 1.587809 19 8 0 2.926142 0.000262 -0.641261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403668 0.000000 3 C 2.430608 1.394941 0.000000 4 C 2.822751 2.430608 1.403668 0.000000 5 H 1.088271 2.166043 3.415464 3.911004 0.000000 6 H 2.158880 1.089478 2.156809 3.416450 2.486793 7 H 3.416450 2.156809 1.089478 2.158880 4.312962 8 H 3.911004 3.415464 2.166043 1.088271 4.999244 9 C 2.439361 2.791938 2.410493 1.390984 3.430935 10 C 3.750116 4.277216 3.818813 2.559969 4.609723 11 H 4.354892 4.855815 4.340291 3.061331 5.192644 12 H 4.513460 4.827747 4.133868 2.790741 5.432374 13 C 1.390984 2.410493 2.791938 2.439361 2.158562 14 C 2.559969 3.818813 4.277216 3.750116 2.819406 15 H 3.061333 4.340290 4.855812 4.354889 3.158047 16 H 2.790740 4.133868 4.827750 4.513463 2.687999 17 S 3.895629 4.867294 4.867295 3.895630 4.413364 18 O 4.337034 5.202175 5.202178 4.337039 4.806710 19 O 5.059930 6.106807 6.106807 5.059929 5.470401 6 7 8 9 10 6 H 0.000000 7 H 2.483876 0.000000 8 H 4.312962 2.486793 0.000000 9 C 3.881336 3.395763 2.158562 0.000000 10 C 5.365671 4.709785 2.819406 1.492749 0.000000 11 H 5.932957 5.172846 3.158043 2.167205 1.107904 12 H 5.896031 4.867310 2.688001 2.169878 1.107273 13 C 3.395763 3.881336 3.430935 1.422600 2.452169 14 C 4.709785 5.365672 4.609723 2.452169 2.660502 15 H 5.172846 5.932954 5.192640 3.087325 3.204583 16 H 4.867311 5.896034 5.432377 3.324149 3.617443 17 S 5.881360 5.881361 4.413366 2.567426 1.783742 18 O 6.143172 6.143175 4.806717 3.229543 2.639504 19 O 7.119029 7.119028 5.470400 3.726155 2.657770 11 12 13 14 15 11 H 0.000000 12 H 1.747843 0.000000 13 C 3.087328 3.324147 0.000000 14 C 3.204584 3.617442 1.492749 0.000000 15 H 3.398570 4.266721 2.167205 1.107904 0.000000 16 H 4.266722 4.457745 2.169879 1.107273 1.747843 17 S 2.437322 2.439478 2.567425 1.783742 2.437322 18 O 3.551913 2.805461 3.229541 2.639503 3.551912 19 O 2.767643 3.259719 3.726156 2.657770 2.767645 16 17 18 19 16 H 0.000000 17 S 2.439478 0.000000 18 O 2.805460 1.445186 0.000000 19 O 3.259719 1.445276 2.489599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5004024 0.6979366 0.6214320 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2202452969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.975672173737E-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= 39 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 -0.000240990 0.000031888 -0.000128457 2 6 -0.000354341 -0.000011042 -0.000998587 3 6 -0.000354330 0.000011634 -0.000998531 4 6 -0.000240976 -0.000031824 -0.000128403 5 1 -0.000019693 0.000002735 -0.000011846 6 1 -0.000026787 0.000003888 -0.000144818 7 1 -0.000026787 -0.000003800 -0.000144812 8 1 -0.000019691 -0.000002729 -0.000011836 9 6 -0.000137044 0.000001958 0.000651007 10 6 -0.000142479 0.000097418 0.001106442 11 1 -0.000023189 0.000069059 0.000131015 12 1 -0.000021109 -0.000044788 0.000139947 13 6 -0.000137050 -0.000002371 0.000650991 14 6 -0.000142477 -0.000098114 0.001106419 15 1 -0.000023185 -0.000069144 0.000130980 16 1 -0.000021114 0.000044705 0.000139980 17 16 0.000561401 -0.000000033 0.000168170 18 8 0.002210564 0.000000137 -0.000120276 19 8 -0.000840723 0.000000424 -0.001537384 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210564 RMS 0.000499797 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 = 0.007382460 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.67505 # 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 -1.908416 -1.411253 -0.132595 2 6 0 -3.105348 -0.697566 0.035150 3 6 0 -3.105379 0.697408 0.035574 4 6 0 -1.908479 1.411250 -0.131736 5 1 0 -1.914893 -2.499509 -0.130067 6 1 0 -4.038967 -1.242112 0.172202 7 1 0 -4.039023 1.241828 0.172956 8 1 0 -1.915004 2.499504 -0.128546 9 6 0 -0.715519 0.711287 -0.280116 10 6 0 0.640253 1.331303 -0.353805 11 1 0 0.869438 1.708882 -1.369982 12 1 0 0.728630 2.225044 0.294070 13 6 0 -0.715488 -0.711147 -0.280550 14 6 0 0.640311 -1.331058 -0.354622 15 1 0 0.869512 -1.708002 -1.371031 16 1 0 0.728729 -2.225192 0.292704 17 16 0 1.716267 -0.000007 0.146886 18 8 0 1.834260 -0.000447 1.587264 19 8 0 2.919995 0.000265 -0.653215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403615 0.000000 3 C 2.430525 1.394974 0.000000 4 C 2.822503 2.430525 1.403615 0.000000 5 H 1.088279 2.165982 3.415402 3.910765 0.000000 6 H 2.158879 1.089476 2.156847 3.416385 2.486786 7 H 3.416385 2.156847 1.089476 2.158879 4.312929 8 H 3.910765 3.415402 2.165982 1.088279 4.999014 9 C 2.439250 2.792050 2.410661 1.391085 3.430776 10 C 3.750501 4.277514 3.818795 2.559636 4.610201 11 H 4.356930 4.854308 4.335647 3.055922 5.196195 12 H 4.512062 4.827844 4.135229 2.792474 5.430424 13 C 1.391085 2.410661 2.792050 2.439250 2.158578 14 C 2.559636 3.818796 4.277514 3.750501 2.818647 15 H 3.055923 4.335647 4.854306 4.356927 3.149506 16 H 2.792474 4.135230 4.827846 4.512064 2.691231 17 S 3.899750 4.873094 4.873095 3.899751 4.416960 18 O 4.353839 5.224439 5.224441 4.353842 4.821897 19 O 5.057369 6.104554 6.104554 5.057369 5.467971 6 7 8 9 10 6 H 0.000000 7 H 2.483940 0.000000 8 H 4.312929 2.486786 0.000000 9 C 3.881451 3.395942 2.158578 0.000000 10 C 5.366027 4.709682 2.818647 1.492638 0.000000 11 H 5.931200 5.166409 3.149502 2.166816 1.108019 12 H 5.896270 4.869486 2.691233 2.169497 1.107396 13 C 3.395942 3.881451 3.430776 1.422434 2.452550 14 C 4.709682 5.366027 4.610201 2.452550 2.662362 15 H 5.166409 5.931197 5.196191 3.091177 3.213204 16 H 4.869486 5.896272 5.430427 3.322181 3.615863 17 S 5.887799 5.887800 4.416962 2.569407 1.783504 18 O 6.167571 6.167574 4.821903 3.239606 2.639501 19 O 7.117020 7.117020 5.467970 3.723133 2.656791 11 12 13 14 15 11 H 0.000000 12 H 1.747947 0.000000 13 C 3.091179 3.322180 0.000000 14 C 3.213205 3.615863 1.492638 0.000000 15 H 3.416883 4.273319 2.166816 1.108019 0.000000 16 H 4.273320 4.450237 2.169497 1.107396 1.747947 17 S 2.436865 2.438841 2.569407 1.783504 2.436865 18 O 3.549365 2.801353 3.239605 2.639500 3.549365 19 O 2.763677 3.263292 3.723133 2.656791 2.763679 16 17 18 19 16 H 0.000000 17 S 2.438841 0.000000 18 O 2.801353 1.445203 0.000000 19 O 3.263292 1.445380 2.489692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021599 0.6966649 0.6201984 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1480461794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.978209835584E-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= 39 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 -0.000225718 0.000031156 -0.000125605 2 6 -0.000327224 -0.000010956 -0.000959225 3 6 -0.000327216 0.000011526 -0.000959176 4 6 -0.000225706 -0.000031092 -0.000125560 5 1 -0.000018414 0.000002677 -0.000011557 6 1 -0.000023792 0.000003854 -0.000138890 7 1 -0.000023791 -0.000003770 -0.000138885 8 1 -0.000018413 -0.000002671 -0.000011549 9 6 -0.000131349 0.000002436 0.000623068 10 6 -0.000136175 0.000093094 0.001070575 11 1 -0.000022116 0.000066329 0.000128402 12 1 -0.000020471 -0.000044945 0.000134817 13 6 -0.000131352 -0.000002830 0.000623053 14 6 -0.000136173 -0.000093765 0.001070550 15 1 -0.000022111 -0.000066412 0.000128367 16 1 -0.000020475 0.000044865 0.000134849 17 16 0.000526815 -0.000000032 0.000162698 18 8 0.002120468 0.000000132 -0.000137847 19 8 -0.000836787 0.000000406 -0.001468084 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120468 RMS 0.000480262 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 = 0.007758274 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.91934 # 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 -1.910718 -1.411131 -0.133946 2 6 0 -3.108865 -0.697580 0.025025 3 6 0 -3.108896 0.697428 0.025449 4 6 0 -1.910780 1.411128 -0.133087 5 1 0 -1.917158 -2.499396 -0.131542 6 1 0 -4.043490 -1.242137 0.154971 7 1 0 -4.043545 1.241865 0.155726 8 1 0 -1.917269 2.499391 -0.130020 9 6 0 -0.716724 0.711202 -0.273552 10 6 0 0.638722 1.332219 -0.342438 11 1 0 0.867053 1.718089 -1.355812 12 1 0 0.726133 2.221158 0.312346 13 6 0 -0.716692 -0.711066 -0.273986 14 6 0 0.638780 -1.331981 -0.343255 15 1 0 0.867127 -1.717218 -1.356865 16 1 0 0.726232 -2.221317 0.310984 17 16 0 1.718177 -0.000007 0.147470 18 8 0 1.851102 -0.000446 1.586567 19 8 0 2.913642 0.000269 -0.665103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403561 0.000000 3 C 2.430444 1.395007 0.000000 4 C 2.822259 2.430444 1.403561 0.000000 5 H 1.088287 2.165922 3.415342 3.910529 0.000000 6 H 2.158877 1.089474 2.156885 3.416321 2.486780 7 H 3.416321 2.156885 1.089474 2.158877 4.312896 8 H 3.910529 3.415342 2.165922 1.088287 4.998787 9 C 2.439141 2.792160 2.410826 1.391186 3.430619 10 C 3.750877 4.277794 3.818762 2.559300 4.610669 11 H 4.359011 4.852843 4.331028 3.050514 5.199793 12 H 4.510618 4.827918 4.136606 2.794256 5.428411 13 C 1.391186 2.410826 2.792160 2.439141 2.158594 14 C 2.559300 3.818762 4.277794 3.750877 2.817889 15 H 3.050515 4.331028 4.852841 4.359009 3.140934 16 H 2.794256 4.136607 4.827920 4.510620 2.694562 17 S 3.903759 4.878722 4.878723 3.903760 4.420458 18 O 4.370525 5.246493 5.246494 4.370528 4.836986 19 O 5.054564 6.101956 6.101955 5.054564 5.465312 6 7 8 9 10 6 H 0.000000 7 H 2.484002 0.000000 8 H 4.312896 2.486780 0.000000 9 C 3.881564 3.396119 2.158594 0.000000 10 C 5.366361 4.709560 2.817889 1.492528 0.000000 11 H 5.929489 5.159991 3.140931 2.166438 1.108132 12 H 5.896480 4.871691 2.694564 2.169119 1.107517 13 C 3.396119 3.881564 3.430619 1.422269 2.452927 14 C 4.709560 5.366362 4.610670 2.452927 2.664201 15 H 5.159992 5.929486 5.199789 3.095057 3.221848 16 H 4.871691 5.896482 5.428413 3.320162 3.614172 17 S 5.894043 5.894044 4.420459 2.571346 1.783273 18 O 6.191727 6.191729 4.836991 3.249649 2.639493 19 O 7.114617 7.114617 5.465312 3.719986 2.655837 11 12 13 14 15 11 H 0.000000 12 H 1.748053 0.000000 13 C 3.095059 3.320161 0.000000 14 C 3.221848 3.614172 1.492528 0.000000 15 H 3.435307 4.279831 2.166438 1.108132 0.000000 16 H 4.279832 4.442475 2.169119 1.107517 1.748053 17 S 2.436416 2.438219 2.571345 1.783273 2.436416 18 O 3.546732 2.797270 3.249647 2.639493 3.546732 19 O 2.759803 3.266949 3.719986 2.655837 2.759804 16 17 18 19 16 H 0.000000 17 S 2.438218 0.000000 18 O 2.797269 1.445223 0.000000 19 O 3.266949 1.445480 2.489781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038426 0.6954320 0.6190027 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0779548511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.980649131795E-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= 39 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 -0.000211020 0.000030438 -0.000122625 2 6 -0.000301421 -0.000010860 -0.000920634 3 6 -0.000301413 0.000011408 -0.000920590 4 6 -0.000211011 -0.000030375 -0.000122589 5 1 -0.000017187 0.000002620 -0.000011257 6 1 -0.000020955 0.000003821 -0.000133095 7 1 -0.000020954 -0.000003740 -0.000133091 8 1 -0.000017185 -0.000002614 -0.000011251 9 6 -0.000125731 0.000002918 0.000595870 10 6 -0.000129983 0.000088801 0.001034876 11 1 -0.000021090 0.000063580 0.000125755 12 1 -0.000019830 -0.000045056 0.000129677 13 6 -0.000125734 -0.000003294 0.000595858 14 6 -0.000129980 -0.000089449 0.001034849 15 1 -0.000021087 -0.000063661 0.000125721 16 1 -0.000019834 0.000044978 0.000129708 17 16 0.000493756 -0.000000033 0.000157186 18 8 0.002031937 0.000000129 -0.000154105 19 8 -0.000831278 0.000000389 -0.001400263 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031937 RMS 0.000461126 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 = 0.008160335 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.16363 # 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 -1.912953 -1.411011 -0.135319 2 6 0 -3.112245 -0.697594 0.014911 3 6 0 -3.112276 0.697447 0.015335 4 6 0 -1.913016 1.411009 -0.134459 5 1 0 -1.919356 -2.499284 -0.133036 6 1 0 -4.047817 -1.242162 0.137783 7 1 0 -4.047873 1.241900 0.138538 8 1 0 -1.919466 2.499281 -0.131513 9 6 0 -0.717918 0.711119 -0.267017 10 6 0 0.637196 1.333124 -0.331003 11 1 0 0.864713 1.727347 -1.341461 12 1 0 0.723622 2.217143 0.330739 13 6 0 -0.717887 -0.710987 -0.267451 14 6 0 0.637255 -1.332893 -0.331820 15 1 0 0.864788 -1.726486 -1.342520 16 1 0 0.723720 -2.217314 0.329379 17 16 0 1.720027 -0.000008 0.148056 18 8 0 1.867904 -0.000445 1.585716 19 8 0 2.907082 0.000272 -0.676924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403508 0.000000 3 C 2.430364 1.395041 0.000000 4 C 2.822020 2.430364 1.403508 0.000000 5 H 1.088294 2.165863 3.415284 3.910299 0.000000 6 H 2.158874 1.089471 2.156923 3.416257 2.486775 7 H 3.416257 2.156923 1.089471 2.158874 4.312864 8 H 3.910299 3.415284 2.165863 1.088294 4.998565 9 C 2.439035 2.792267 2.410987 1.391286 3.430465 10 C 3.751244 4.278058 3.818714 2.558960 4.611128 11 H 4.361135 4.851420 4.326434 3.045111 5.203435 12 H 4.509128 4.827971 4.138002 2.796090 5.426334 13 C 1.391286 2.410987 2.792267 2.439035 2.158611 14 C 2.558960 3.818714 4.278058 3.751244 2.817133 15 H 3.045112 4.326434 4.851418 4.361133 3.132335 16 H 2.796089 4.138003 4.827973 4.509130 2.697996 17 S 3.907657 4.884179 4.884180 3.907657 4.423856 18 O 4.387088 5.268333 5.268334 4.387090 4.851973 19 O 5.051514 6.099012 6.099012 5.051514 5.462426 6 7 8 9 10 6 H 0.000000 7 H 2.484062 0.000000 8 H 4.312864 2.486775 0.000000 9 C 3.881675 3.396292 2.158611 0.000000 10 C 5.366676 4.709422 2.817133 1.492420 0.000000 11 H 5.927824 5.153596 3.132333 2.166073 1.108243 12 H 5.896664 4.873930 2.697998 2.168745 1.107637 13 C 3.396292 3.881675 3.430465 1.422106 2.453299 14 C 4.709422 5.366676 4.611128 2.453299 2.666017 15 H 5.153596 5.927822 5.203433 3.098965 3.230507 16 H 4.873931 5.896666 5.426336 3.318091 3.612367 17 S 5.900092 5.900093 4.423857 2.573240 1.783048 18 O 6.215636 6.215638 4.851977 3.259666 2.639481 19 O 7.111822 7.111822 5.462425 3.716713 2.654908 11 12 13 14 15 11 H 0.000000 12 H 1.748158 0.000000 13 C 3.098966 3.318090 0.000000 14 C 3.230508 3.612367 1.492421 0.000000 15 H 3.453833 4.286249 2.166072 1.108243 0.000000 16 H 4.286250 4.434456 2.168745 1.107637 1.748158 17 S 2.435976 2.437612 2.573240 1.783048 2.435976 18 O 3.544013 2.793215 3.259665 2.639480 3.544012 19 O 2.756024 3.270688 3.716713 2.654909 2.756025 16 17 18 19 16 H 0.000000 17 S 2.437612 0.000000 18 O 2.793214 1.445246 0.000000 19 O 3.270688 1.445577 2.489866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054522 0.6942378 0.6178447 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0099732208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.982991954014E-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=1.65D-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= 37 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 -0.000196898 0.000029735 -0.000119527 2 6 -0.000276892 -0.000010761 -0.000882811 3 6 -0.000276886 0.000011288 -0.000882773 4 6 -0.000196890 -0.000029672 -0.000119499 5 1 -0.000016009 0.000002564 -0.000010947 6 1 -0.000018271 0.000003788 -0.000127430 7 1 -0.000018271 -0.000003711 -0.000127427 8 1 -0.000016008 -0.000002558 -0.000010942 9 6 -0.000120196 0.000003394 0.000569403 10 6 -0.000123906 0.000084551 0.000999363 11 1 -0.000020112 0.000060815 0.000123075 12 1 -0.000019186 -0.000045118 0.000124531 13 6 -0.000120200 -0.000003753 0.000569392 14 6 -0.000123904 -0.000085175 0.000999334 15 1 -0.000020109 -0.000060894 0.000123043 16 1 -0.000019189 0.000045043 0.000124562 17 16 0.000462188 -0.000000033 0.000151650 18 8 0.001944996 0.000000125 -0.000169064 19 8 -0.000824255 0.000000372 -0.001333934 ------------------------------------------------------------------- Cartesian Forces: Max 0.001944996 RMS 0.000442386 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 = 0.008587984 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.40792 # 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 -1.915123 -1.410894 -0.136711 2 6 0 -3.115488 -0.697608 0.004808 3 6 0 -3.115519 0.697468 0.005233 4 6 0 -1.915185 1.410893 -0.135851 5 1 0 -1.921485 -2.499175 -0.134550 6 1 0 -4.051950 -1.242186 0.120636 7 1 0 -4.052005 1.241934 0.121392 8 1 0 -1.921595 2.499172 -0.133026 9 6 0 -0.719101 0.711037 -0.260512 10 6 0 0.635676 1.334016 -0.319501 11 1 0 0.862417 1.736653 -1.326930 12 1 0 0.721097 2.212997 0.349242 13 6 0 -0.719070 -0.710909 -0.260946 14 6 0 0.635735 -1.333792 -0.320318 15 1 0 0.862493 -1.735801 -1.327994 16 1 0 0.721195 -2.213179 0.347886 17 16 0 1.721819 -0.000008 0.148643 18 8 0 1.884662 -0.000445 1.584710 19 8 0 2.900316 0.000275 -0.688675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403453 0.000000 3 C 2.430285 1.395075 0.000000 4 C 2.821787 2.430285 1.403453 0.000000 5 H 1.088302 2.165804 3.415228 3.910073 0.000000 6 H 2.158871 1.089469 2.156960 3.416194 2.486770 7 H 3.416194 2.156960 1.089469 2.158871 4.312832 8 H 3.910073 3.415228 2.165804 1.088302 4.998347 9 C 2.438931 2.792372 2.411145 1.391386 3.430314 10 C 3.751601 4.278306 3.818653 2.558619 4.611576 11 H 4.363301 4.850039 4.321868 3.039715 5.207122 12 H 4.507592 4.828006 4.139419 2.797976 5.424192 13 C 1.391386 2.411145 2.792372 2.438931 2.158627 14 C 2.558619 3.818653 4.278306 3.751602 2.816381 15 H 3.039715 4.321868 4.850038 4.363300 3.123713 16 H 2.797976 4.139420 4.828007 4.507594 2.701536 17 S 3.911441 4.889465 4.889466 3.911442 4.427155 18 O 4.403524 5.289955 5.289956 4.403526 4.866854 19 O 5.048219 6.095725 6.095725 5.048219 5.459311 6 7 8 9 10 6 H 0.000000 7 H 2.484120 0.000000 8 H 4.312832 2.486770 0.000000 9 C 3.881783 3.396462 2.158627 0.000000 10 C 5.366971 4.709270 2.816381 1.492315 0.000000 11 H 5.926208 5.147226 3.123711 2.165719 1.108351 12 H 5.896824 4.876206 2.701537 2.168376 1.107756 13 C 3.396462 3.881783 3.430314 1.421946 2.453667 14 C 4.709270 5.366971 4.611576 2.453667 2.667807 15 H 5.147226 5.926206 5.207120 3.102898 3.239179 16 H 4.876206 5.896825 5.424194 3.315968 3.610445 17 S 5.905946 5.905947 4.427156 2.575089 1.782830 18 O 6.239295 6.239297 4.866857 3.269654 2.639464 19 O 7.108636 7.108636 5.459310 3.713313 2.654006 11 12 13 14 15 11 H 0.000000 12 H 1.748264 0.000000 13 C 3.102899 3.315967 0.000000 14 C 3.239179 3.610444 1.492315 0.000000 15 H 3.472454 4.292566 2.165719 1.108351 0.000000 16 H 4.292566 4.426177 2.168376 1.107756 1.748264 17 S 2.435545 2.437022 2.575089 1.782830 2.435545 18 O 3.541206 2.789192 3.269653 2.639464 3.541206 19 O 2.752346 3.274509 3.713313 2.654006 2.752347 16 17 18 19 16 H 0.000000 17 S 2.437022 0.000000 18 O 2.789191 1.445271 0.000000 19 O 3.274509 1.445669 2.489947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069904 0.6930822 0.6167242 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9441054550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.985240175419E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-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= 37 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 -0.000183339 0.000029048 -0.000116327 2 6 -0.000253606 -0.000010653 -0.000845757 3 6 -0.000253601 0.000011158 -0.000845725 4 6 -0.000183333 -0.000028986 -0.000116306 5 1 -0.000014883 0.000002506 -0.000010628 6 1 -0.000015738 0.000003756 -0.000121893 7 1 -0.000015738 -0.000003682 -0.000121891 8 1 -0.000014883 -0.000002500 -0.000010623 9 6 -0.000114754 0.000003857 0.000543660 10 6 -0.000117971 0.000080394 0.000964053 11 1 -0.000019178 0.000058027 0.000120338 12 1 -0.000018538 -0.000045130 0.000119399 13 6 -0.000114757 -0.000004199 0.000543651 14 6 -0.000117969 -0.000080995 0.000964024 15 1 -0.000019174 -0.000058103 0.000120306 16 1 -0.000018541 0.000045058 0.000119429 17 16 0.000432079 -0.000000033 0.000146089 18 8 0.001859680 0.000000123 -0.000182677 19 8 -0.000815756 0.000000355 -0.001269122 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859680 RMS 0.000424038 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 = 0.009040532 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.65221 # 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 -1.917225 -1.410779 -0.138123 2 6 0 -3.118594 -0.697622 -0.005282 3 6 0 -3.118625 0.697488 -0.004857 4 6 0 -1.917287 1.410779 -0.137262 5 1 0 -1.923546 -2.499068 -0.136082 6 1 0 -4.055890 -1.242209 0.103532 7 1 0 -4.055945 1.241967 0.104288 8 1 0 -1.923656 2.499066 -0.134557 9 6 0 -0.720273 0.710956 -0.254035 10 6 0 0.634162 1.334893 -0.307935 11 1 0 0.860165 1.746001 -1.312221 12 1 0 0.718560 2.208719 0.367851 13 6 0 -0.720241 -0.710832 -0.254470 14 6 0 0.634221 -1.334677 -0.308752 15 1 0 0.860241 -1.745158 -1.313290 16 1 0 0.718658 -2.208913 0.366497 17 16 0 1.723551 -0.000008 0.149232 18 8 0 1.901374 -0.000444 1.583549 19 8 0 2.893346 0.000278 -0.700354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403399 0.000000 3 C 2.430208 1.395110 0.000000 4 C 2.821558 2.430208 1.403399 0.000000 5 H 1.088309 2.165746 3.415173 3.909852 0.000000 6 H 2.158866 1.089467 2.156998 3.416131 2.486766 7 H 3.416131 2.156998 1.089467 2.158866 4.312801 8 H 3.909852 3.415173 2.165746 1.088309 4.998135 9 C 2.438830 2.792475 2.411299 1.391485 3.430165 10 C 3.751950 4.278539 3.818580 2.558277 4.612013 11 H 4.365508 4.848701 4.317331 3.034327 5.210850 12 H 4.506011 4.828022 4.140860 2.799918 5.421986 13 C 1.391485 2.411299 2.792475 2.438830 2.158644 14 C 2.558277 3.818580 4.278539 3.751950 2.815633 15 H 3.034328 4.317331 4.848700 4.365506 3.115071 16 H 2.799917 4.140860 4.828024 4.506013 2.705183 17 S 3.915111 4.894580 4.894580 3.915112 4.430352 18 O 4.419829 5.311357 5.311358 4.419831 4.881625 19 O 5.044678 6.092094 6.092094 5.044677 5.455967 6 7 8 9 10 6 H 0.000000 7 H 2.484176 0.000000 8 H 4.312801 2.486766 0.000000 9 C 3.881888 3.396628 2.158644 0.000000 10 C 5.367248 4.709105 2.815633 1.492212 0.000000 11 H 5.924639 5.140884 3.115070 2.165377 1.108457 12 H 5.896961 4.878522 2.705184 2.168012 1.107872 13 C 3.396628 3.881888 3.430165 1.421789 2.454030 14 C 4.709105 5.367248 4.612013 2.454029 2.669570 15 H 5.140884 5.924638 5.210848 3.106854 3.247856 16 H 4.878522 5.896962 5.421987 3.313792 3.608402 17 S 5.911607 5.911607 4.430353 2.576892 1.782619 18 O 6.262701 6.262703 4.881628 3.279609 2.639443 19 O 7.105061 7.105060 5.455967 3.709784 2.653130 11 12 13 14 15 11 H 0.000000 12 H 1.748371 0.000000 13 C 3.106855 3.313792 0.000000 14 C 3.247856 3.608401 1.492212 0.000000 15 H 3.491159 4.298774 2.165377 1.108457 0.000000 16 H 4.298774 4.417632 2.168012 1.107872 1.748371 17 S 2.435123 2.436448 2.576891 1.782619 2.435123 18 O 3.538314 2.785205 3.279608 2.639443 3.538313 19 O 2.748772 3.278409 3.709785 2.653131 2.748773 16 17 18 19 16 H 0.000000 17 S 2.436448 0.000000 18 O 2.785205 1.445298 0.000000 19 O 3.278409 1.445757 2.490024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084589 0.6919651 0.6156411 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8803479283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.987395646688E-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= 37 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 -0.000170345 0.000028378 -0.000113025 2 6 -0.000231527 -0.000010543 -0.000809457 3 6 -0.000231524 0.000011027 -0.000809430 4 6 -0.000170340 -0.000028318 -0.000113010 5 1 -0.000013805 0.000002454 -0.000010302 6 1 -0.000013348 0.000003724 -0.000116486 7 1 -0.000013348 -0.000003653 -0.000116484 8 1 -0.000013804 -0.000002448 -0.000010299 9 6 -0.000109419 0.000004336 0.000518616 10 6 -0.000112124 0.000076246 0.000928965 11 1 -0.000018287 0.000055242 0.000117594 12 1 -0.000017892 -0.000045091 0.000114258 13 6 -0.000109420 -0.000004662 0.000518607 14 6 -0.000112121 -0.000076824 0.000928935 15 1 -0.000018284 -0.000055316 0.000117563 16 1 -0.000017895 0.000045022 0.000114287 17 16 0.000403381 -0.000000032 0.000140554 18 8 0.001775976 0.000000120 -0.000195089 19 8 -0.000805876 0.000000338 -0.001205798 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775976 RMS 0.000406074 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 = 0.009534083 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.89649 # 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 -1.919259 -1.410667 -0.139553 2 6 0 -3.121564 -0.697636 -0.015360 3 6 0 -3.121595 0.697508 -0.014934 4 6 0 -1.919321 1.410668 -0.138693 5 1 0 -1.925537 -2.498964 -0.137631 6 1 0 -4.059638 -1.242231 0.086470 7 1 0 -4.059693 1.241999 0.087227 8 1 0 -1.925647 2.498963 -0.136106 9 6 0 -0.721431 0.710877 -0.247587 10 6 0 0.632654 1.335756 -0.296305 11 1 0 0.857956 1.755386 -1.297333 12 1 0 0.716012 2.204308 0.386560 13 6 0 -0.721400 -0.710757 -0.248022 14 6 0 0.632713 -1.335547 -0.297123 15 1 0 0.858032 -1.754553 -1.298408 16 1 0 0.716110 -2.204513 0.385209 17 16 0 1.725225 -0.000008 0.149821 18 8 0 1.918035 -0.000443 1.582230 19 8 0 2.886171 0.000282 -0.711958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403344 0.000000 3 C 2.430133 1.395145 0.000000 4 C 2.821334 2.430133 1.403344 0.000000 5 H 1.088317 2.165689 3.415120 3.909636 0.000000 6 H 2.158861 1.089466 2.157034 3.416069 2.486762 7 H 3.416069 2.157034 1.089466 2.158861 4.312770 8 H 3.909636 3.415120 2.165689 1.088317 4.997927 9 C 2.438731 2.792575 2.411450 1.391584 3.430020 10 C 3.752289 4.278758 3.818497 2.557935 4.612439 11 H 4.367753 4.847407 4.312827 3.028951 5.214617 12 H 4.504385 4.828023 4.142326 2.801916 5.419716 13 C 1.391584 2.411450 2.792575 2.438731 2.158661 14 C 2.557935 3.818497 4.278758 3.752289 2.814893 15 H 3.028952 4.312827 4.847406 4.367751 3.106414 16 H 2.801916 4.142327 4.828024 4.504386 2.708941 17 S 3.918667 4.899523 4.899524 3.918668 4.433449 18 O 4.436000 5.332535 5.332536 4.436001 4.896282 19 O 5.040890 6.088121 6.088121 5.040890 5.452395 6 7 8 9 10 6 H 0.000000 7 H 2.484230 0.000000 8 H 4.312770 2.486762 0.000000 9 C 3.881990 3.396790 2.158661 0.000000 10 C 5.367508 4.708929 2.814893 1.492111 0.000000 11 H 5.923120 5.134573 3.106413 2.165047 1.108560 12 H 5.897077 4.880881 2.708942 2.167654 1.107987 13 C 3.396790 3.881990 3.430020 1.421634 2.454386 14 C 4.708929 5.367508 4.612439 2.454386 2.671303 15 H 5.134573 5.923118 5.214615 3.110831 3.256534 16 H 4.880881 5.897078 5.419717 3.311564 3.606235 17 S 5.917074 5.917075 4.433449 2.578646 1.782415 18 O 6.285850 6.285852 4.896284 3.289527 2.639418 19 O 7.101098 7.101097 5.452395 3.706127 2.652281 11 12 13 14 15 11 H 0.000000 12 H 1.748477 0.000000 13 C 3.110832 3.311563 0.000000 14 C 3.256534 3.606235 1.492111 0.000000 15 H 3.509939 4.304865 2.165047 1.108560 0.000000 16 H 4.304865 4.408821 2.167654 1.107987 1.748477 17 S 2.434710 2.435891 2.578646 1.782415 2.434710 18 O 3.535334 2.781261 3.289527 2.639417 3.535334 19 O 2.745307 3.282386 3.706127 2.652282 2.745307 16 17 18 19 16 H 0.000000 17 S 2.435891 0.000000 18 O 2.781260 1.445328 0.000000 19 O 3.282387 1.445842 2.490098 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098593 0.6908864 0.6145953 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8187042389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.989460186519E-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 -0.000157903 0.000027727 -0.000109633 2 6 -0.000210620 -0.000010430 -0.000773912 3 6 -0.000210617 0.000010893 -0.000773889 4 6 -0.000157899 -0.000027667 -0.000109624 5 1 -0.000012774 0.000002402 -0.000009969 6 1 -0.000011096 0.000003693 -0.000111204 7 1 -0.000011096 -0.000003625 -0.000111203 8 1 -0.000012773 -0.000002396 -0.000009967 9 6 -0.000104187 0.000004801 0.000494259 10 6 -0.000106407 0.000072169 0.000894112 11 1 -0.000017439 0.000052449 0.000114821 12 1 -0.000017244 -0.000045003 0.000109125 13 6 -0.000104188 -0.000005111 0.000494251 14 6 -0.000106405 -0.000072724 0.000894082 15 1 -0.000017437 -0.000052522 0.000114792 16 1 -0.000017247 0.000044937 0.000109155 17 16 0.000376058 -0.000000031 0.000135036 18 8 0.001693914 0.000000118 -0.000206252 19 8 -0.000794642 0.000000322 -0.001143980 ------------------------------------------------------------------- Cartesian Forces: Max 0.001693914 RMS 0.000388490 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 = 0.010064545 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 15.14078 # 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 -1.921224 -1.410558 -0.141002 2 6 0 -3.124398 -0.697651 -0.025425 3 6 0 -3.124429 0.697529 -0.024999 4 6 0 -1.921286 1.410559 -0.140141 5 1 0 -1.927459 -2.498862 -0.139197 6 1 0 -4.063195 -1.242252 0.069450 7 1 0 -4.063250 1.242031 0.070207 8 1 0 -1.927569 2.498862 -0.137671 9 6 0 -0.722576 0.710799 -0.241167 10 6 0 0.631153 1.336603 -0.284614 11 1 0 0.855789 1.764804 -1.282267 12 1 0 0.713454 2.199761 0.405364 13 6 0 -0.722545 -0.710683 -0.241602 14 6 0 0.631212 -1.336400 -0.285433 15 1 0 0.855866 -1.763980 -1.283348 16 1 0 0.713551 -2.199977 0.404016 17 16 0 1.726839 -0.000008 0.150410 18 8 0 1.934644 -0.000442 1.580754 19 8 0 2.878793 0.000285 -0.723485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403290 0.000000 3 C 2.430059 1.395180 0.000000 4 C 2.821117 2.430059 1.403290 0.000000 5 H 1.088324 2.165634 3.415069 3.909426 0.000000 6 H 2.158855 1.089464 2.157070 3.416008 2.486759 7 H 3.416008 2.157070 1.089464 2.158855 4.312741 8 H 3.909426 3.415069 2.165634 1.088324 4.997724 9 C 2.438635 2.792673 2.411597 1.391681 3.429878 10 C 3.752618 4.278964 3.818404 2.557594 4.612855 11 H 4.370035 4.846155 4.308356 3.023588 5.218421 12 H 4.502715 4.828010 4.143821 2.803974 5.417381 13 C 1.391681 2.411597 2.792673 2.438635 2.158677 14 C 2.557594 3.818404 4.278964 3.752618 2.814160 15 H 3.023589 4.308356 4.846155 4.370034 3.097746 16 H 2.803974 4.143822 4.828011 4.502716 2.712811 17 S 3.922108 4.904296 4.904296 3.922109 4.436444 18 O 4.452032 5.353486 5.353487 4.452033 4.910822 19 O 5.036857 6.083807 6.083807 5.036856 5.448595 6 7 8 9 10 6 H 0.000000 7 H 2.484283 0.000000 8 H 4.312741 2.486759 0.000000 9 C 3.882090 3.396948 2.158677 0.000000 10 C 5.367752 4.708743 2.814160 1.492013 0.000000 11 H 5.921649 5.128296 3.097744 2.164729 1.108661 12 H 5.897174 4.883285 2.712812 2.167301 1.108100 13 C 3.396948 3.882090 3.429878 1.421482 2.454736 14 C 4.708743 5.367752 4.612855 2.454736 2.673003 15 H 5.128296 5.921648 5.218420 3.114828 3.265208 16 H 4.883285 5.897175 5.417382 3.309282 3.603942 17 S 5.922349 5.922349 4.436444 2.580352 1.782218 18 O 6.308740 6.308741 4.910824 3.299406 2.639389 19 O 7.096748 7.096748 5.448594 3.702340 2.651459 11 12 13 14 15 11 H 0.000000 12 H 1.748584 0.000000 13 C 3.114829 3.309281 0.000000 14 C 3.265208 3.603942 1.492013 0.000000 15 H 3.528784 4.310832 2.164729 1.108661 0.000000 16 H 4.310832 4.399738 2.167301 1.108100 1.748584 17 S 2.434308 2.435351 2.580352 1.782218 2.434308 18 O 3.532267 2.777362 3.299405 2.639388 3.532267 19 O 2.741954 3.286440 3.702340 2.651460 2.741954 16 17 18 19 16 H 0.000000 17 S 2.435351 0.000000 18 O 2.777361 1.445360 0.000000 19 O 3.286440 1.445922 2.490168 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111933 0.6898459 0.6135866 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7591750282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000221 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) = -0.991435602955E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 -0.000146006 0.000027092 -0.000106161 2 6 -0.000190853 -0.000010310 -0.000739113 3 6 -0.000190851 0.000010753 -0.000739092 4 6 -0.000146003 -0.000027034 -0.000106156 5 1 -0.000011790 0.000002351 -0.000009631 6 1 -0.000008978 0.000003664 -0.000106046 7 1 -0.000008978 -0.000003599 -0.000106046 8 1 -0.000011789 -0.000002346 -0.000009629 9 6 -0.000099070 0.000005263 0.000470577 10 6 -0.000100814 0.000068166 0.000859506 11 1 -0.000016632 0.000049656 0.000112019 12 1 -0.000016596 -0.000044862 0.000104006 13 6 -0.000099071 -0.000005557 0.000470569 14 6 -0.000100811 -0.000068699 0.000859475 15 1 -0.000016630 -0.000049726 0.000111991 16 1 -0.000016599 0.000044798 0.000104035 17 16 0.000350087 -0.000000031 0.000129554 18 8 0.001613497 0.000000116 -0.000216198 19 8 -0.000782113 0.000000306 -0.001083661 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613497 RMS 0.000371280 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 = 0.010635617 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 15.38507 # 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 -1.923120 -1.410451 -0.142468 2 6 0 -3.127096 -0.697665 -0.035476 3 6 0 -3.127127 0.697549 -0.035051 4 6 0 -1.923182 1.410453 -0.141607 5 1 0 -1.929310 -2.498763 -0.140778 6 1 0 -4.066562 -1.242272 0.052471 7 1 0 -4.066617 1.242061 0.053229 8 1 0 -1.929420 2.498764 -0.139253 9 6 0 -0.723707 0.710723 -0.234774 10 6 0 0.629659 1.337432 -0.272864 11 1 0 0.853663 1.774250 -1.267026 12 1 0 0.710887 2.195077 0.424256 13 6 0 -0.723676 -0.710611 -0.235208 14 6 0 0.629718 -1.337237 -0.273682 15 1 0 0.853740 -1.773436 -1.268112 16 1 0 0.710983 -2.195305 0.422912 17 16 0 1.728394 -0.000008 0.150999 18 8 0 1.951196 -0.000441 1.579118 19 8 0 2.871213 0.000288 -0.734933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403235 0.000000 3 C 2.429987 1.395215 0.000000 4 C 2.820905 2.429987 1.403235 0.000000 5 H 1.088331 2.165579 3.415019 3.909221 0.000000 6 H 2.158849 1.089462 2.157106 3.415947 2.486757 7 H 3.415947 2.157106 1.089462 2.158849 4.312712 8 H 3.909221 3.415019 2.165579 1.088331 4.997527 9 C 2.438543 2.792768 2.411739 1.391777 3.429739 10 C 3.752938 4.279157 3.818304 2.557256 4.613259 11 H 4.372353 4.844948 4.303921 3.018242 5.222261 12 H 4.501000 4.827983 4.145346 2.806092 5.414983 13 C 1.391777 2.411739 2.792768 2.438543 2.158693 14 C 2.557256 3.818304 4.279157 3.752938 2.813437 15 H 3.018242 4.303920 4.844947 4.372352 3.089069 16 H 2.806092 4.145347 4.827984 4.501001 2.716797 17 S 3.925433 4.908898 4.908898 3.925433 4.439336 18 O 4.467920 5.374206 5.374206 4.467921 4.925240 19 O 5.032577 6.079152 6.079152 5.032576 5.444566 6 7 8 9 10 6 H 0.000000 7 H 2.484333 0.000000 8 H 4.312712 2.486757 0.000000 9 C 3.882187 3.397103 2.158693 0.000000 10 C 5.367980 4.708549 2.813437 1.491917 0.000000 11 H 5.920227 5.122055 3.089068 2.164424 1.108759 12 H 5.897254 4.885738 2.716797 2.166954 1.108210 13 C 3.397103 3.882187 3.429739 1.421334 2.455079 14 C 4.708549 5.367980 4.613259 2.455079 2.674669 15 H 5.122055 5.920226 5.222260 3.118842 3.273871 16 H 4.885738 5.897255 5.414983 3.306946 3.601521 17 S 5.927431 5.927431 4.439337 2.582007 1.782028 18 O 6.331367 6.331368 4.925241 3.309240 2.639356 19 O 7.092015 7.092015 5.444565 3.698422 2.650665 11 12 13 14 15 11 H 0.000000 12 H 1.748690 0.000000 13 C 3.118843 3.306945 0.000000 14 C 3.273871 3.601520 1.491917 0.000000 15 H 3.547687 4.316667 2.164424 1.108759 0.000000 16 H 4.316668 4.390383 2.166954 1.108210 1.748690 17 S 2.433915 2.434829 2.582007 1.782028 2.433915 18 O 3.529114 2.773513 3.309239 2.639356 3.529113 19 O 2.738717 3.290567 3.698423 2.650665 2.738718 16 17 18 19 16 H 0.000000 17 S 2.434829 0.000000 18 O 2.773512 1.445395 0.000000 19 O 3.290567 1.445998 2.490234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124626 0.6888435 0.6126148 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7017604657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.993323664659E-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 -0.000134628 0.000026476 -0.000102616 2 6 -0.000172200 -0.000010168 -0.000705040 3 6 -0.000172200 0.000010591 -0.000705031 4 6 -0.000134626 -0.000026420 -0.000102624 5 1 -0.000010853 0.000002302 -0.000009286 6 1 -0.000006989 0.000003634 -0.000101009 7 1 -0.000006989 -0.000003572 -0.000101013 8 1 -0.000010853 -0.000002297 -0.000009288 9 6 -0.000094082 0.000005738 0.000447554 10 6 -0.000095337 0.000064234 0.000825163 11 1 -0.000015865 0.000046866 0.000109189 12 1 -0.000015949 -0.000044668 0.000098905 13 6 -0.000094083 -0.000006019 0.000447545 14 6 -0.000095335 -0.000064745 0.000825130 15 1 -0.000015864 -0.000046932 0.000109161 16 1 -0.000015950 0.000044606 0.000098931 17 16 0.000325435 -0.000000028 0.000124111 18 8 0.001534728 0.000000108 -0.000224962 19 8 -0.000768358 0.000000293 -0.001024821 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534728 RMS 0.000354437 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 = 0.011252893 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 15.62936 # 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 -1.924946 -1.410348 -0.143950 2 6 0 -3.129658 -0.697680 -0.045514 3 6 0 -3.129689 0.697570 -0.045089 4 6 0 -1.925008 1.410351 -0.143089 5 1 0 -1.931091 -2.498667 -0.142375 6 1 0 -4.069740 -1.242291 0.035535 7 1 0 -4.069795 1.242090 0.036293 8 1 0 -1.931201 2.498668 -0.140849 9 6 0 -0.724824 0.710649 -0.228407 10 6 0 0.628172 1.338242 -0.261055 11 1 0 0.851578 1.783720 -1.251608 12 1 0 0.708311 2.190256 0.443233 13 6 0 -0.724792 -0.710541 -0.228842 14 6 0 0.628231 -1.338055 -0.261874 15 1 0 0.851656 -1.782916 -1.252700 16 1 0 0.708408 -2.190496 0.441892 17 16 0 1.729890 -0.000008 0.151588 18 8 0 1.967689 -0.000440 1.577324 19 8 0 2.863432 0.000292 -0.746299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403181 0.000000 3 C 2.429917 1.395250 0.000000 4 C 2.820699 2.429917 1.403181 0.000000 5 H 1.088337 2.165525 3.414972 3.909022 0.000000 6 H 2.158842 1.089460 2.157141 3.415888 2.486755 7 H 3.415888 2.157141 1.089460 2.158842 4.312683 8 H 3.909022 3.414972 2.165525 1.088337 4.997335 9 C 2.438453 2.792861 2.411878 1.391871 3.429604 10 C 3.753248 4.279337 3.818197 2.556921 4.613652 11 H 4.374706 4.843784 4.299523 3.012913 5.226134 12 H 4.499241 4.827945 4.146904 2.808272 5.412520 13 C 1.391871 2.411878 2.792861 2.438453 2.158710 14 C 2.556921 3.818197 4.279337 3.753248 2.812726 15 H 3.012913 4.299523 4.843784 4.374705 3.080389 16 H 2.808272 4.146905 4.827946 4.499242 2.720899 17 S 3.928641 4.913329 4.913329 3.928642 4.442126 18 O 4.483663 5.394692 5.394692 4.483664 4.939533 19 O 5.028050 6.074158 6.074158 5.028050 5.440309 6 7 8 9 10 6 H 0.000000 7 H 2.484382 0.000000 8 H 4.312683 2.486755 0.000000 9 C 3.882281 3.397253 2.158710 0.000000 10 C 5.368193 4.708349 2.812726 1.491823 0.000000 11 H 5.918855 5.115853 3.080388 2.164131 1.108853 12 H 5.897319 4.888242 2.720899 2.166613 1.108319 13 C 3.397253 3.882281 3.429604 1.421189 2.455415 14 C 4.708349 5.368193 4.613652 2.455415 2.676297 15 H 5.115853 5.918854 5.226133 3.122871 3.282519 16 H 4.888242 5.897319 5.412521 3.304556 3.598967 17 S 5.932322 5.932322 4.442127 2.583611 1.781845 18 O 6.353728 6.353729 4.939535 3.319026 2.639320 19 O 7.086900 7.086899 5.440309 3.694373 2.649898 11 12 13 14 15 11 H 0.000000 12 H 1.748795 0.000000 13 C 3.122872 3.304556 0.000000 14 C 3.282519 3.598967 1.491823 0.000000 15 H 3.566636 4.322363 2.164131 1.108853 0.000000 16 H 4.322364 4.380751 2.166613 1.108319 1.748795 17 S 2.433532 2.434325 2.583611 1.781845 2.433532 18 O 3.525874 2.769719 3.319026 2.639320 3.525874 19 O 2.735601 3.294765 3.694374 2.649898 2.735601 16 17 18 19 16 H 0.000000 17 S 2.434325 0.000000 18 O 2.769718 1.445431 0.000000 19 O 3.294765 1.446070 2.490297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136689 0.6878791 0.6116798 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6464611514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.995126106678E-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 -0.000123835 0.000025882 -0.000099001 2 6 -0.000154593 -0.000010077 -0.000671711 3 6 -0.000154592 0.000010479 -0.000671691 4 6 -0.000123833 -0.000025828 -0.000099006 5 1 -0.000009961 0.000002254 -0.000008942 6 1 -0.000005126 0.000003605 -0.000096094 7 1 -0.000005126 -0.000003547 -0.000096092 8 1 -0.000009960 -0.000002249 -0.000008938 9 6 -0.000089195 0.000006155 0.000425161 10 6 -0.000089995 0.000060404 0.000791090 11 1 -0.000015135 0.000044074 0.000106325 12 1 -0.000015301 -0.000044417 0.000093822 13 6 -0.000089195 -0.000006418 0.000425159 14 6 -0.000089992 -0.000060892 0.000791058 15 1 -0.000015132 -0.000044144 0.000106301 16 1 -0.000015305 0.000044361 0.000093853 17 16 0.000302093 -0.000000031 0.000118693 18 8 0.001457605 0.000000112 -0.000232528 19 8 -0.000753422 0.000000276 -0.000967461 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457605 RMS 0.000337955 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 = 0.011917504 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 15.87364 # 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 -1.926701 -1.410247 -0.145449 2 6 0 -3.132086 -0.697694 -0.055539 3 6 0 -3.132116 0.697590 -0.055113 4 6 0 -1.926763 1.410251 -0.144587 5 1 0 -1.932800 -2.498573 -0.143986 6 1 0 -4.072730 -1.242310 0.018640 7 1 0 -4.072785 1.242119 0.019398 8 1 0 -1.932910 2.498576 -0.142459 9 6 0 -0.725924 0.710576 -0.222067 10 6 0 0.626693 1.339033 -0.249190 11 1 0 0.849532 1.793208 -1.236017 12 1 0 0.705729 2.185295 0.462287 13 6 0 -0.725893 -0.710472 -0.222501 14 6 0 0.626752 -1.338853 -0.250009 15 1 0 0.849611 -1.792413 -1.237114 16 1 0 0.705826 -2.185547 0.460949 17 16 0 1.731327 -0.000008 0.152177 18 8 0 1.984120 -0.000439 1.575369 19 8 0 2.855451 0.000295 -0.757582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403128 0.000000 3 C 2.429849 1.395284 0.000000 4 C 2.820499 2.429849 1.403128 0.000000 5 H 1.088344 2.165473 3.414926 3.908829 0.000000 6 H 2.158835 1.089459 2.157175 3.415830 2.486754 7 H 3.415830 2.157175 1.089459 2.158835 4.312656 8 H 3.908829 3.414926 2.165473 1.088344 4.997149 9 C 2.438366 2.792950 2.412012 1.391964 3.429473 10 C 3.753548 4.279506 3.818084 2.556590 4.614032 11 H 4.377092 4.842665 4.295165 3.007605 5.230037 12 H 4.497439 4.827898 4.148497 2.810517 5.409993 13 C 1.391964 2.412012 2.792950 2.438366 2.158726 14 C 2.556590 3.818084 4.279506 3.753548 2.812028 15 H 3.007606 4.295164 4.842664 4.377091 3.071710 16 H 2.810517 4.148497 4.827898 4.497440 2.725120 17 S 3.931733 4.917590 4.917590 3.931733 4.444813 18 O 4.499255 5.414941 5.414941 4.499255 4.953698 19 O 5.023277 6.068826 6.068825 5.023276 5.435824 6 7 8 9 10 6 H 0.000000 7 H 2.484428 0.000000 8 H 4.312656 2.486754 0.000000 9 C 3.882372 3.397399 2.158726 0.000000 10 C 5.368392 4.708144 2.812028 1.491733 0.000000 11 H 5.917533 5.109694 3.071709 2.163851 1.108945 12 H 5.897370 4.890800 2.725120 2.166280 1.108425 13 C 3.397399 3.882372 3.429473 1.421048 2.455743 14 C 4.708144 5.368393 4.614033 2.455743 2.677886 15 H 5.109694 5.917532 5.230036 3.126914 3.291146 16 H 4.890800 5.897370 5.409994 3.302112 3.596279 17 S 5.937021 5.937021 4.444814 2.585164 1.781669 18 O 6.375820 6.375820 4.953699 3.328762 2.639282 19 O 7.081403 7.081403 5.435824 3.690193 2.649159 11 12 13 14 15 11 H 0.000000 12 H 1.748899 0.000000 13 C 3.126914 3.302112 0.000000 14 C 3.291146 3.596279 1.491733 0.000000 15 H 3.585621 4.327913 2.163850 1.108945 0.000000 16 H 4.327913 4.370842 2.166280 1.108425 1.748899 17 S 2.433160 2.433839 2.585163 1.781669 2.433160 18 O 3.522548 2.765984 3.328761 2.639281 3.522548 19 O 2.732608 3.299032 3.690193 2.649159 2.732608 16 17 18 19 16 H 0.000000 17 S 2.433839 0.000000 18 O 2.765984 1.445469 0.000000 19 O 3.299032 1.446138 2.490357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148138 0.6869526 0.6107815 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5932771264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.996844627765E-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 -0.000113556 0.000025307 -0.000095330 2 6 -0.000138020 -0.000009981 -0.000639084 3 6 -0.000138019 0.000010366 -0.000639070 4 6 -0.000113554 -0.000025255 -0.000095330 5 1 -0.000009115 0.000002208 -0.000008591 6 1 -0.000003383 0.000003578 -0.000091293 7 1 -0.000003383 -0.000003521 -0.000091294 8 1 -0.000009115 -0.000002203 -0.000008591 9 6 -0.000084429 0.000006558 0.000403385 10 6 -0.000084774 0.000056672 0.000757295 11 1 -0.000014464 0.000041293 0.000103436 12 1 -0.000014657 -0.000044112 0.000088771 13 6 -0.000084430 -0.000006811 0.000403378 14 6 -0.000084772 -0.000057142 0.000757270 15 1 -0.000014462 -0.000041356 0.000103413 16 1 -0.000014659 0.000044058 0.000088797 17 16 0.000279995 -0.000000027 0.000113303 18 8 0.001382129 0.000000113 -0.000238889 19 8 -0.000737332 0.000000256 -0.000911578 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382129 RMS 0.000321824 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 = 0.012635183 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 16.11793 # 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 -1.928385 -1.410150 -0.146962 2 6 0 -3.134378 -0.697708 -0.065550 3 6 0 -3.134409 0.697610 -0.065124 4 6 0 -1.928447 1.410155 -0.146100 5 1 0 -1.934438 -2.498483 -0.145610 6 1 0 -4.075533 -1.242327 0.001785 7 1 0 -4.075588 1.242146 0.002544 8 1 0 -1.934548 2.498486 -0.144083 9 6 0 -0.727008 0.710505 -0.215751 10 6 0 0.625222 1.339803 -0.237270 11 1 0 0.847526 1.802709 -1.220253 12 1 0 0.703142 2.180195 0.481412 13 6 0 -0.726977 -0.710405 -0.216185 14 6 0 0.625281 -1.339630 -0.238090 15 1 0 0.847605 -1.801924 -1.221356 16 1 0 0.703238 -2.180459 0.480078 17 16 0 1.732705 -0.000009 0.152765 18 8 0 2.000485 -0.000437 1.573253 19 8 0 2.847271 0.000298 -0.768779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403076 0.000000 3 C 2.429783 1.395319 0.000000 4 C 2.820306 2.429783 1.403076 0.000000 5 H 1.088350 2.165422 3.414882 3.908643 0.000000 6 H 2.158828 1.089457 2.157208 3.415774 2.486753 7 H 3.415774 2.157208 1.089457 2.158828 4.312630 8 H 3.908643 3.414882 2.165422 1.088350 4.996969 9 C 2.438282 2.793037 2.412142 1.392054 3.429346 10 C 3.753839 4.279665 3.817966 2.556264 4.614401 11 H 4.379509 4.841589 4.290847 3.002320 5.233969 12 H 4.495594 4.827841 4.150127 2.812826 5.407403 13 C 1.392054 2.412142 2.793037 2.438282 2.158741 14 C 2.556264 3.817966 4.279665 3.753839 2.811344 15 H 3.002320 4.290847 4.841588 4.379508 3.063036 16 H 2.812826 4.150127 4.827842 4.495595 2.729461 17 S 3.934706 4.921680 4.921681 3.934706 4.447397 18 O 4.514693 5.434950 5.434950 4.514693 4.967730 19 O 5.018257 6.063156 6.063156 5.018257 5.431112 6 7 8 9 10 6 H 0.000000 7 H 2.484473 0.000000 8 H 4.312630 2.486753 0.000000 9 C 3.882460 3.397540 2.158741 0.000000 10 C 5.368579 4.707936 2.811344 1.491645 0.000000 11 H 5.916260 5.103578 3.063035 2.163583 1.109034 12 H 5.897409 4.893415 2.729462 2.165953 1.108528 13 C 3.397540 3.882460 3.429346 1.420911 2.456062 14 C 4.707936 5.368579 4.614401 2.456062 2.679433 15 H 5.103578 5.916259 5.233968 3.130967 3.299747 16 H 4.893415 5.897409 5.407404 3.299614 3.593455 17 S 5.941530 5.941530 4.447397 2.586662 1.781500 18 O 6.397640 6.397641 4.967731 3.338443 2.639241 19 O 7.075528 7.075528 5.431112 3.685879 2.648448 11 12 13 14 15 11 H 0.000000 12 H 1.749002 0.000000 13 C 3.130967 3.299614 0.000000 14 C 3.299747 3.593455 1.491645 0.000000 15 H 3.604633 4.333309 2.163583 1.109034 0.000000 16 H 4.333309 4.360654 2.165953 1.108528 1.749002 17 S 2.432799 2.433372 2.586662 1.781500 2.432799 18 O 3.519138 2.762314 3.338442 2.639240 3.519138 19 O 2.729742 3.303365 3.685879 2.648448 2.729742 16 17 18 19 16 H 0.000000 17 S 2.433372 0.000000 18 O 2.762313 1.445509 0.000000 19 O 3.303365 1.446202 2.490414 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158989 0.6860639 0.6099198 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5422086344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.998480887268E-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 -0.000103720 0.000024753 -0.000091608 2 6 -0.000122496 -0.000009818 -0.000607143 3 6 -0.000122496 0.000010183 -0.000607137 4 6 -0.000103719 -0.000024702 -0.000091621 5 1 -0.000008314 0.000002165 -0.000008237 6 1 -0.000001755 0.000003550 -0.000086608 7 1 -0.000001755 -0.000003497 -0.000086611 8 1 -0.000008314 -0.000002160 -0.000008240 9 6 -0.000079837 0.000007033 0.000382227 10 6 -0.000079668 0.000053012 0.000723791 11 1 -0.000013806 0.000038530 0.000100520 12 1 -0.000014015 -0.000043752 0.000083742 13 6 -0.000079837 -0.000007272 0.000382218 14 6 -0.000079666 -0.000053459 0.000723761 15 1 -0.000013806 -0.000038591 0.000100497 16 1 -0.000014016 0.000043700 0.000083769 17 16 0.000259058 -0.000000026 0.000107965 18 8 0.001308293 0.000000104 -0.000244140 19 8 -0.000720133 0.000000247 -0.000857146 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308293 RMS 0.000306036 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 = 0.013416490 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 16.36222 # 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 -1.929997 -1.410056 -0.148490 2 6 0 -3.136535 -0.697722 -0.075546 3 6 0 -3.136566 0.697630 -0.075120 4 6 0 -1.930059 1.410062 -0.147628 5 1 0 -1.936004 -2.498395 -0.147246 6 1 0 -4.078150 -1.242343 -0.015028 7 1 0 -4.078205 1.242173 -0.014270 8 1 0 -1.936114 2.498400 -0.145720 9 6 0 -0.728076 0.710437 -0.209459 10 6 0 0.623759 1.340551 -0.225298 11 1 0 0.845557 1.812218 -1.204318 12 1 0 0.700550 2.174954 0.500603 13 6 0 -0.728045 -0.710341 -0.209894 14 6 0 0.623818 -1.340385 -0.226118 15 1 0 0.845637 -1.811443 -1.205427 16 1 0 0.700646 -2.175230 0.499272 17 16 0 1.734023 -0.000009 0.153351 18 8 0 2.016782 -0.000436 1.570977 19 8 0 2.838893 0.000301 -0.779888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403024 0.000000 3 C 2.429719 1.395352 0.000000 4 C 2.820119 2.429719 1.403024 0.000000 5 H 1.088356 2.165373 3.414840 3.908462 0.000000 6 H 2.158820 1.089455 2.157241 3.415719 2.486753 7 H 3.415719 2.157241 1.089455 2.158820 4.312605 8 H 3.908462 3.414840 2.165373 1.088356 4.996795 9 C 2.438201 2.793120 2.412268 1.392143 3.429222 10 C 3.754119 4.279812 3.817845 2.555944 4.614757 11 H 4.381955 4.840556 4.286572 2.997060 5.237926 12 H 4.493707 4.827778 4.151795 2.815203 5.404750 13 C 1.392143 2.412268 2.793120 2.438201 2.158757 14 C 2.555944 3.817845 4.279812 3.754119 2.810675 15 H 2.997060 4.286572 4.840556 4.381954 3.054370 16 H 2.815203 4.151796 4.827779 4.493707 2.733925 17 S 3.937561 4.925601 4.925601 3.937561 4.449876 18 O 4.529973 5.454716 5.454716 4.529974 4.981627 19 O 5.012991 6.057151 6.057151 5.012991 5.426174 6 7 8 9 10 6 H 0.000000 7 H 2.484516 0.000000 8 H 4.312605 2.486753 0.000000 9 C 3.882544 3.397677 2.158757 0.000000 10 C 5.368752 4.707725 2.810675 1.491560 0.000000 11 H 5.915036 5.097509 3.054369 2.163328 1.109119 12 H 5.897438 4.896088 2.733925 2.165634 1.108629 13 C 3.397677 3.882544 3.429222 1.420778 2.456373 14 C 4.707725 5.368753 4.614757 2.456373 2.680936 15 H 5.097510 5.915035 5.237925 3.135028 3.308315 16 H 4.896088 5.897438 5.404751 3.297062 3.590491 17 S 5.945848 5.945848 4.449876 2.588107 1.781337 18 O 6.419186 6.419186 4.981628 3.348065 2.639198 19 O 7.069276 7.069276 5.426173 3.681433 2.647765 11 12 13 14 15 11 H 0.000000 12 H 1.749104 0.000000 13 C 3.135029 3.297062 0.000000 14 C 3.308315 3.590491 1.491560 0.000000 15 H 3.623661 4.338543 2.163328 1.109119 0.000000 16 H 4.338543 4.350184 2.165635 1.108629 1.749104 17 S 2.432448 2.432923 2.588107 1.781337 2.432448 18 O 3.515643 2.758712 3.348065 2.639197 3.515643 19 O 2.727007 3.307761 3.681433 2.647765 2.727008 16 17 18 19 16 H 0.000000 17 S 2.432923 0.000000 18 O 2.758712 1.445550 0.000000 19 O 3.307761 1.446261 2.490468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169258 0.6852128 0.6090945 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4932545872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.100003650205 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 -0.000094494 0.000024220 -0.000087827 2 6 -0.000107891 -0.000009747 -0.000575900 3 6 -0.000107891 0.000010094 -0.000575883 4 6 -0.000094492 -0.000024170 -0.000087832 5 1 -0.000007555 0.000002123 -0.000007885 6 1 -0.000000241 0.000003523 -0.000082043 7 1 -0.000000240 -0.000003473 -0.000082041 8 1 -0.000007554 -0.000002118 -0.000007881 9 6 -0.000075337 0.000007392 0.000361632 10 6 -0.000074699 0.000049491 0.000690568 11 1 -0.000013177 0.000035772 0.000097571 12 1 -0.000013373 -0.000043333 0.000078748 13 6 -0.000075336 -0.000007617 0.000361632 14 6 -0.000074696 -0.000049917 0.000690542 15 1 -0.000013174 -0.000035835 0.000097550 16 1 -0.000013376 0.000043286 0.000078778 17 16 0.000239339 -0.000000027 0.000102711 18 8 0.001236070 0.000000112 -0.000248280 19 8 -0.000701884 0.000000225 -0.000804162 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236070 RMS 0.000290582 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 = 0.014259357 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 16.60651 # 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 -1.931537 -1.409966 -0.150031 2 6 0 -3.138559 -0.697736 -0.085529 3 6 0 -3.138589 0.697650 -0.085103 4 6 0 -1.931599 1.409972 -0.149169 5 1 0 -1.937498 -2.498311 -0.148895 6 1 0 -4.080583 -1.242359 -0.031802 7 1 0 -4.080637 1.242198 -0.031043 8 1 0 -1.937608 2.498316 -0.147368 9 6 0 -0.729126 0.710370 -0.203191 10 6 0 0.622304 1.341276 -0.213275 11 1 0 0.843626 1.821730 -1.188215 12 1 0 0.697955 2.169573 0.519853 13 6 0 -0.729095 -0.710278 -0.203626 14 6 0 0.622363 -1.341117 -0.214096 15 1 0 0.843706 -1.820965 -1.189329 16 1 0 0.698051 -2.169860 0.518526 17 16 0 1.735283 -0.000009 0.153936 18 8 0 2.033008 -0.000435 1.568538 19 8 0 2.830318 0.000304 -0.790907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402973 0.000000 3 C 2.429657 1.395385 0.000000 4 C 2.819939 2.429657 1.402973 0.000000 5 H 1.088362 2.165326 3.414800 3.908288 0.000000 6 H 2.158812 1.089454 2.157272 3.415665 2.486753 7 H 3.415665 2.157272 1.089454 2.158812 4.312580 8 H 3.908288 3.414800 2.165326 1.088362 4.996628 9 C 2.438123 2.793201 2.412389 1.392229 3.429103 10 C 3.754388 4.279950 3.817722 2.555631 4.615101 11 H 4.384428 4.839568 4.282342 2.991827 5.241907 12 H 4.491778 4.827710 4.153505 2.817647 5.402034 13 C 1.392229 2.412389 2.793201 2.438123 2.158772 14 C 2.555631 3.817722 4.279950 3.754388 2.810024 15 H 2.991828 4.282342 4.839567 4.384428 3.045717 16 H 2.817647 4.153505 4.827710 4.491778 2.738512 17 S 3.940297 4.929351 4.929351 3.940297 4.452251 18 O 4.545093 5.474236 5.474236 4.545093 4.995385 19 O 5.007479 6.050811 6.050811 5.007479 5.421008 6 7 8 9 10 6 H 0.000000 7 H 2.484557 0.000000 8 H 4.312580 2.486753 0.000000 9 C 3.882626 3.397808 2.158772 0.000000 10 C 5.368914 4.707513 2.810024 1.491478 0.000000 11 H 5.913861 5.091490 3.045717 2.163086 1.109201 12 H 5.897459 4.898822 2.738512 2.165324 1.108728 13 C 3.397808 3.882626 3.429103 1.420649 2.456674 14 C 4.707514 5.368914 4.615101 2.456674 2.682393 15 H 5.091490 5.913861 5.241906 3.139097 3.316846 16 H 4.898822 5.897459 5.402035 3.294455 3.587386 17 S 5.949977 5.949977 4.452251 2.589497 1.781182 18 O 6.440454 6.440454 4.995386 3.357626 2.639153 19 O 7.062648 7.062648 5.421008 3.676853 2.647110 11 12 13 14 15 11 H 0.000000 12 H 1.749203 0.000000 13 C 3.139097 3.294455 0.000000 14 C 3.316846 3.587386 1.491478 0.000000 15 H 3.642695 4.343609 2.163086 1.109201 0.000000 16 H 4.343609 4.339433 2.165324 1.108728 1.749203 17 S 2.432109 2.432494 2.589497 1.781182 2.432109 18 O 3.512065 2.755184 3.357626 2.639153 3.512065 19 O 2.724407 3.312218 3.676853 2.647110 2.724407 16 17 18 19 16 H 0.000000 17 S 2.432494 0.000000 18 O 2.755184 1.445593 0.000000 19 O 3.312218 1.446316 2.490519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178961 0.6843992 0.6083055 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4464152571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.100151304405 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 -0.000085694 0.000023708 -0.000084021 2 6 -0.000094269 -0.000009613 -0.000545312 3 6 -0.000094269 0.000009943 -0.000545302 4 6 -0.000085693 -0.000023661 -0.000084026 5 1 -0.000006838 0.000002082 -0.000007526 6 1 0.000001171 0.000003498 -0.000077573 7 1 0.000001170 -0.000003450 -0.000077576 8 1 -0.000006838 -0.000002078 -0.000007527 9 6 -0.000070997 0.000007812 0.000341626 10 6 -0.000069842 0.000046057 0.000657638 11 1 -0.000012581 0.000033041 0.000094596 12 1 -0.000012736 -0.000042858 0.000073791 13 6 -0.000070998 -0.000008026 0.000341616 14 6 -0.000069841 -0.000046464 0.000657616 15 1 -0.000012580 -0.000033098 0.000094577 16 1 -0.000012738 0.000042813 0.000073816 17 16 0.000220695 -0.000000024 0.000097511 18 8 0.001165463 0.000000108 -0.000251310 19 8 -0.000682584 0.000000211 -0.000752612 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165463 RMS 0.000275452 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 = 0.015176612 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 16.85079 # 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 -1.933004 -1.409879 -0.151584 2 6 0 -3.140447 -0.697749 -0.095497 3 6 0 -3.140478 0.697669 -0.095071 4 6 0 -1.933066 1.409886 -0.150723 5 1 0 -1.938919 -2.498230 -0.150554 6 1 0 -4.082831 -1.242373 -0.048537 7 1 0 -4.082885 1.242223 -0.047778 8 1 0 -1.939029 2.498236 -0.149027 9 6 0 -0.730159 0.710306 -0.196946 10 6 0 0.620859 1.341976 -0.201203 11 1 0 0.841731 1.831239 -1.171944 12 1 0 0.695359 2.164050 0.539157 13 6 0 -0.730127 -0.710218 -0.197380 14 6 0 0.620918 -1.341825 -0.202024 15 1 0 0.841811 -1.830485 -1.173064 16 1 0 0.695454 -2.164348 0.537833 17 16 0 1.736484 -0.000009 0.154520 18 8 0 2.049159 -0.000434 1.565937 19 8 0 2.821549 0.000307 -0.801834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402924 0.000000 3 C 2.429598 1.395418 0.000000 4 C 2.819765 2.429598 1.402924 0.000000 5 H 1.088368 2.165280 3.414761 3.908121 0.000000 6 H 2.158804 1.089453 2.157303 3.415613 2.486754 7 H 3.415613 2.157303 1.089453 2.158804 4.312557 8 H 3.908121 3.414761 2.165280 1.088368 4.996467 9 C 2.438048 2.793278 2.412505 1.392313 3.428988 10 C 3.754648 4.280079 3.817597 2.555326 4.615431 11 H 4.386927 4.838622 4.278157 2.986625 5.245908 12 H 4.489808 4.827638 4.155257 2.820161 5.399256 13 C 1.392313 2.412505 2.793278 2.438048 2.158786 14 C 2.555326 3.817597 4.280079 3.754648 2.809392 15 H 2.986625 4.278157 4.838622 4.386927 3.037082 16 H 2.820161 4.155257 4.827638 4.489808 2.743223 17 S 3.942914 4.932931 4.932931 3.942914 4.454522 18 O 4.560048 5.493508 5.493508 4.560048 5.009001 19 O 5.001722 6.044137 6.044137 5.001721 5.415617 6 7 8 9 10 6 H 0.000000 7 H 2.484596 0.000000 8 H 4.312557 2.486754 0.000000 9 C 3.882704 3.397935 2.158786 0.000000 10 C 5.369065 4.707303 2.809392 1.491399 0.000000 11 H 5.912736 5.085522 3.037082 2.162857 1.109280 12 H 5.897473 4.901620 2.743223 2.165021 1.108823 13 C 3.397935 3.882704 3.428988 1.420524 2.456965 14 C 4.707303 5.369065 4.615431 2.456965 2.683801 15 H 5.085522 5.912735 5.245908 3.143170 3.325333 16 H 4.901620 5.897474 5.399257 3.291794 3.584139 17 S 5.953917 5.953917 4.454522 2.590830 1.781034 18 O 6.461442 6.461442 5.009001 3.367122 2.639108 19 O 7.055648 7.055648 5.415617 3.672140 2.646482 11 12 13 14 15 11 H 0.000000 12 H 1.749301 0.000000 13 C 3.143170 3.291794 0.000000 14 C 3.325333 3.584139 1.491399 0.000000 15 H 3.661724 4.348500 2.162857 1.109280 0.000000 16 H 4.348500 4.328398 2.165021 1.108823 1.749301 17 S 2.431781 2.432085 2.590830 1.781034 2.431781 18 O 3.508405 2.751734 3.367122 2.639108 3.508405 19 O 2.721943 3.316733 3.672140 2.646482 2.721943 16 17 18 19 16 H 0.000000 17 S 2.432085 0.000000 18 O 2.751734 1.445637 0.000000 19 O 3.316733 1.446367 2.490567 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188113 0.6836231 0.6075527 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4016901202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.100291203764 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 -0.000077401 0.000023218 -0.000080177 2 6 -0.000081550 -0.000009500 -0.000515379 3 6 -0.000081549 0.000009811 -0.000515369 4 6 -0.000077400 -0.000023172 -0.000080188 5 1 -0.000006164 0.000002043 -0.000007167 6 1 0.000002477 0.000003474 -0.000073209 7 1 0.000002477 -0.000003429 -0.000073211 8 1 -0.000006164 -0.000002039 -0.000007168 9 6 -0.000066790 0.000008198 0.000322153 10 6 -0.000065113 0.000042752 0.000625005 11 1 -0.000012014 0.000030325 0.000091591 12 1 -0.000012102 -0.000042324 0.000068870 13 6 -0.000066789 -0.000008398 0.000322146 14 6 -0.000065112 -0.000043137 0.000624981 15 1 -0.000012013 -0.000030383 0.000091573 16 1 -0.000012103 0.000042282 0.000068896 17 16 0.000203151 -0.000000024 0.000092387 18 8 0.001096442 0.000000104 -0.000253256 19 8 -0.000662284 0.000000198 -0.000702478 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096442 RMS 0.000260636 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 = 0.016175846 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 17.09508 # 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 -1.934397 -1.409795 -0.153150 2 6 0 -3.142202 -0.697762 -0.105451 3 6 0 -3.142233 0.697688 -0.105025 4 6 0 -1.934459 1.409804 -0.152288 5 1 0 -1.940267 -2.498152 -0.152223 6 1 0 -4.084896 -1.242386 -0.065233 7 1 0 -4.084950 1.242246 -0.064474 8 1 0 -1.940377 2.498160 -0.150696 9 6 0 -0.731172 0.710244 -0.190722 10 6 0 0.619422 1.342651 -0.189085 11 1 0 0.839871 1.840741 -1.155509 12 1 0 0.692762 2.158385 0.558507 13 6 0 -0.731141 -0.710160 -0.191156 14 6 0 0.619481 -1.342508 -0.189906 15 1 0 0.839952 -1.839997 -1.156635 16 1 0 0.692857 -2.158696 0.557187 17 16 0 1.737626 -0.000009 0.155101 18 8 0 2.065233 -0.000433 1.563174 19 8 0 2.812585 0.000310 -0.812666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402876 0.000000 3 C 2.429541 1.395450 0.000000 4 C 2.819599 2.429541 1.402876 0.000000 5 H 1.088373 2.165235 3.414725 3.907960 0.000000 6 H 2.158796 1.089451 2.157333 3.415563 2.486755 7 H 3.415563 2.157333 1.089451 2.158796 4.312534 8 H 3.907960 3.414725 2.165235 1.088373 4.996312 9 C 2.437977 2.793353 2.412616 1.392394 3.428877 10 C 3.754896 4.280198 3.817472 2.555029 4.615749 11 H 4.389451 4.837719 4.274019 2.981454 5.249928 12 H 4.487798 4.827563 4.157054 2.822746 5.396417 13 C 1.392394 2.412616 2.793353 2.437977 2.158800 14 C 2.555029 3.817472 4.280198 3.754896 2.808780 15 H 2.981454 4.274019 4.837719 4.389450 3.028469 16 H 2.822746 4.157054 4.827563 4.487798 2.748060 17 S 3.945411 4.936342 4.936342 3.945411 4.456687 18 O 4.574834 5.512527 5.512528 4.574835 5.022471 19 O 4.995719 6.037131 6.037131 4.995718 5.410000 6 7 8 9 10 6 H 0.000000 7 H 2.484633 0.000000 8 H 4.312534 2.486755 0.000000 9 C 3.882779 3.398057 2.158800 0.000000 10 C 5.369205 4.707093 2.808780 1.491323 0.000000 11 H 5.911658 5.079608 3.028469 2.162641 1.109354 12 H 5.897483 4.904483 2.748060 2.164727 1.108916 13 C 3.398057 3.882779 3.428877 1.420404 2.457246 14 C 4.707093 5.369205 4.615749 2.457246 2.685159 15 H 5.079608 5.911658 5.249928 3.147245 3.333772 16 H 4.904483 5.897484 5.396417 3.289079 3.580746 17 S 5.957668 5.957668 4.456687 2.592107 1.780893 18 O 6.482148 6.482148 5.022471 3.376551 2.639063 19 O 7.048276 7.048276 5.410000 3.667293 2.645883 11 12 13 14 15 11 H 0.000000 12 H 1.749397 0.000000 13 C 3.147245 3.289079 0.000000 14 C 3.333772 3.580746 1.491323 0.000000 15 H 3.680738 4.353209 2.162641 1.109354 0.000000 16 H 4.353209 4.317080 2.164727 1.108916 1.749397 17 S 2.431466 2.431695 2.592107 1.780893 2.431466 18 O 3.504664 2.748368 3.376550 2.639063 3.504664 19 O 2.719619 3.321303 3.667293 2.645883 2.719619 16 17 18 19 16 H 0.000000 17 S 2.431695 0.000000 18 O 2.748367 1.445681 0.000000 19 O 3.321303 1.446414 2.490613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196728 0.6828842 0.6068361 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3590778683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.100423495672 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 -0.000069581 0.000022749 -0.000076309 2 6 -0.000069716 -0.000009384 -0.000486072 3 6 -0.000069717 0.000009679 -0.000486064 4 6 -0.000069580 -0.000022706 -0.000076320 5 1 -0.000005529 0.000002006 -0.000006808 6 1 0.000003685 0.000003451 -0.000068944 7 1 0.000003685 -0.000003408 -0.000068946 8 1 -0.000005529 -0.000002002 -0.000006808 9 6 -0.000062726 0.000008574 0.000303202 10 6 -0.000060502 0.000039569 0.000592662 11 1 -0.000011476 0.000027635 0.000088558 12 1 -0.000011471 -0.000041733 0.000063992 13 6 -0.000062726 -0.000008763 0.000303194 14 6 -0.000060500 -0.000039935 0.000592641 15 1 -0.000011475 -0.000027689 0.000088541 16 1 -0.000011472 0.000041693 0.000064017 17 16 0.000186670 -0.000000023 0.000087337 18 8 0.001028987 0.000000103 -0.000254146 19 8 -0.000641027 0.000000185 -0.000653728 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028987 RMS 0.000246125 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 = 0.017270444 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 17.33937 # 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 -1.935717 -1.409715 -0.154726 2 6 0 -3.143824 -0.697774 -0.115391 3 6 0 -3.143855 0.697706 -0.114964 4 6 0 -1.935779 1.409725 -0.153865 5 1 0 -1.941542 -2.498078 -0.153901 6 1 0 -4.086778 -1.242399 -0.081892 7 1 0 -4.086833 1.242269 -0.081132 8 1 0 -1.941651 2.498086 -0.152374 9 6 0 -0.732167 0.710185 -0.184519 10 6 0 0.617995 1.343300 -0.176921 11 1 0 0.838046 1.850230 -1.138911 12 1 0 0.690166 2.152578 0.577898 13 6 0 -0.732136 -0.710104 -0.184953 14 6 0 0.618054 -1.343164 -0.177743 15 1 0 0.838127 -1.849496 -1.140042 16 1 0 0.690261 -2.152901 0.576581 17 16 0 1.738709 -0.000009 0.155681 18 8 0 2.081226 -0.000431 1.560248 19 8 0 2.803429 0.000314 -0.823402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402829 0.000000 3 C 2.429486 1.395480 0.000000 4 C 2.819440 2.429486 1.402829 0.000000 5 H 1.088378 2.165193 3.414690 3.907807 0.000000 6 H 2.158787 1.089450 2.157361 3.415514 2.486756 7 H 3.415514 2.157361 1.089450 2.158787 4.312513 8 H 3.907807 3.414690 2.165193 1.088378 4.996164 9 C 2.437908 2.793424 2.412723 1.392472 3.428771 10 C 3.755134 4.280309 3.817347 2.554742 4.616052 11 H 4.391996 4.836859 4.269931 2.976318 5.253964 12 H 4.485748 4.827488 4.158897 2.825402 5.393516 13 C 1.392472 2.412723 2.793424 2.437908 2.158814 14 C 2.554742 3.817347 4.280309 3.755134 2.808189 15 H 2.976318 4.269931 4.836859 4.391995 3.019883 16 H 2.825402 4.158897 4.827488 4.485749 2.753023 17 S 3.947788 4.939583 4.939583 3.947788 4.458747 18 O 4.589450 5.531293 5.531293 4.589450 5.035793 19 O 4.989471 6.029795 6.029795 4.989471 5.404159 6 7 8 9 10 6 H 0.000000 7 H 2.484668 0.000000 8 H 4.312513 2.486756 0.000000 9 C 3.882851 3.398174 2.158814 0.000000 10 C 5.369335 4.706887 2.808189 1.491251 0.000000 11 H 5.910629 5.073750 3.019882 2.162438 1.109426 12 H 5.897490 4.907413 2.753024 2.164442 1.109005 13 C 3.398174 3.882851 3.428771 1.420289 2.457516 14 C 4.706887 5.369335 4.616052 2.457516 2.686464 15 H 5.073750 5.910629 5.253963 3.151320 3.342156 16 H 4.907413 5.897490 5.393517 3.286310 3.577207 17 S 5.961230 5.961230 4.458747 2.593326 1.780759 18 O 6.502567 6.502568 5.035793 3.385907 2.639018 19 O 7.040535 7.040535 5.404159 3.662312 2.645312 11 12 13 14 15 11 H 0.000000 12 H 1.749490 0.000000 13 C 3.151320 3.286310 0.000000 14 C 3.342156 3.577207 1.491251 0.000000 15 H 3.699727 4.357730 2.162438 1.109426 0.000000 16 H 4.357730 4.305479 2.164442 1.109005 1.749490 17 S 2.431162 2.431325 2.593326 1.780759 2.431162 18 O 3.500844 2.745088 3.385907 2.639018 3.500844 19 O 2.717438 3.325923 3.662312 2.645312 2.717438 16 17 18 19 16 H 0.000000 17 S 2.431325 0.000000 18 O 2.745088 1.445727 0.000000 19 O 3.325923 1.446456 2.490656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204821 0.6821826 0.6061554 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3185776442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.100548322229 A.U. after 12 cycles NFock= 11 Conv=0.96D-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=4.29D-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 -0.000062205 0.000022304 -0.000072416 2 6 -0.000058751 -0.000009250 -0.000457368 3 6 -0.000058751 0.000009526 -0.000457362 4 6 -0.000062205 -0.000022262 -0.000072430 5 1 -0.000004933 0.000001970 -0.000006448 6 1 0.000004797 0.000003428 -0.000064776 7 1 0.000004797 -0.000003388 -0.000064779 8 1 -0.000004934 -0.000001966 -0.000006449 9 6 -0.000058816 0.000008961 0.000284747 10 6 -0.000056006 0.000036508 0.000560612 11 1 -0.000010964 0.000024971 0.000085496 12 1 -0.000010844 -0.000041082 0.000059157 13 6 -0.000058815 -0.000009138 0.000284739 14 6 -0.000056004 -0.000036853 0.000560591 15 1 -0.000010963 -0.000025024 0.000085481 16 1 -0.000010846 0.000041046 0.000059182 17 16 0.000171218 -0.000000021 0.000082362 18 8 0.000963071 0.000000099 -0.000254005 19 8 -0.000618846 0.000000172 -0.000606332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963071 RMS 0.000231905 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 = 0.018481663 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 17.58366 # 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 -1.936963 -1.409639 -0.156313 2 6 0 -3.145312 -0.697786 -0.125315 3 6 0 -3.145342 0.697724 -0.124889 4 6 0 -1.937025 1.409649 -0.155451 5 1 0 -1.942743 -2.498007 -0.155588 6 1 0 -4.088479 -1.242411 -0.098513 7 1 0 -4.088534 1.242291 -0.097753 8 1 0 -1.942853 2.498016 -0.154061 9 6 0 -0.733142 0.710128 -0.178335 10 6 0 0.616577 1.343921 -0.164715 11 1 0 0.836254 1.859701 -1.122153 12 1 0 0.687573 2.146630 0.597323 13 6 0 -0.733111 -0.710051 -0.178770 14 6 0 0.616636 -1.343793 -0.165537 15 1 0 0.836336 -1.858978 -1.123290 16 1 0 0.687668 -2.146965 0.596009 17 16 0 1.739733 -0.000010 0.156258 18 8 0 2.097137 -0.000430 1.557159 19 8 0 2.794082 0.000317 -0.834040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402784 0.000000 3 C 2.429434 1.395510 0.000000 4 C 2.819289 2.429434 1.402784 0.000000 5 H 1.088383 2.165152 3.414657 3.907660 0.000000 6 H 2.158779 1.089449 2.157388 3.415468 2.486757 7 H 3.415468 2.157388 1.089449 2.158779 4.312492 8 H 3.907660 3.414657 2.165152 1.088383 4.996023 9 C 2.437843 2.793491 2.412824 1.392547 3.428670 10 C 3.755360 4.280412 3.817224 2.554465 4.616342 11 H 4.394561 4.836041 4.265892 2.971218 5.258012 12 H 4.483660 4.827413 4.160789 2.828131 5.390556 13 C 1.392547 2.412824 2.793491 2.437843 2.158827 14 C 2.554465 3.817224 4.280412 3.755360 2.807620 15 H 2.971218 4.265892 4.836041 4.394561 3.011326 16 H 2.828131 4.160789 4.827413 4.483660 2.758114 17 S 3.950043 4.942655 4.942655 3.950044 4.460702 18 O 4.603891 5.549801 5.549801 4.603892 5.048962 19 O 4.982978 6.022129 6.022129 4.982978 5.398095 6 7 8 9 10 6 H 0.000000 7 H 2.484702 0.000000 8 H 4.312492 2.486757 0.000000 9 C 3.882919 3.398285 2.158827 0.000000 10 C 5.369455 4.706685 2.807620 1.491182 0.000000 11 H 5.909648 5.067951 3.011326 2.162248 1.109493 12 H 5.897496 4.910413 2.758114 2.164167 1.109091 13 C 3.398285 3.882919 3.428670 1.420179 2.457775 14 C 4.706685 5.369455 4.616342 2.457775 2.687714 15 H 5.067951 5.909647 5.258012 3.155393 3.350481 16 H 4.910413 5.897496 5.390556 3.283488 3.573519 17 S 5.964605 5.964605 4.460702 2.594486 1.780632 18 O 6.522699 6.522700 5.048963 3.395190 2.638975 19 O 7.032426 7.032426 5.398095 3.657197 2.644768 11 12 13 14 15 11 H 0.000000 12 H 1.749580 0.000000 13 C 3.155393 3.283487 0.000000 14 C 3.350481 3.573519 1.491182 0.000000 15 H 3.718679 4.362056 2.162248 1.109493 0.000000 16 H 4.362056 4.293595 2.164167 1.109091 1.749580 17 S 2.430871 2.430975 2.594486 1.780632 2.430871 18 O 3.496945 2.741901 3.395190 2.638975 3.496945 19 O 2.715402 3.330592 3.657197 2.644768 2.715402 16 17 18 19 16 H 0.000000 17 S 2.430975 0.000000 18 O 2.741901 1.445774 0.000000 19 O 3.330592 1.446494 2.490696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212406 0.6815180 0.6055107 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2801887536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.100665820005 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=7.92D-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 -0.000055339 0.000021882 -0.000068506 2 6 -0.000048588 -0.000009167 -0.000429255 3 6 -0.000048588 0.000009427 -0.000429245 4 6 -0.000055337 -0.000021842 -0.000068517 5 1 -0.000004378 0.000001936 -0.000006089 6 1 0.000005816 0.000003406 -0.000060701 7 1 0.000005817 -0.000003369 -0.000060702 8 1 -0.000004378 -0.000001933 -0.000006088 9 6 -0.000055026 0.000009283 0.000266765 10 6 -0.000051633 0.000033592 0.000528845 11 1 -0.000010476 0.000022333 0.000082401 12 1 -0.000010221 -0.000040372 0.000054369 13 6 -0.000055025 -0.000009449 0.000266759 14 6 -0.000051631 -0.000033918 0.000528827 15 1 -0.000010475 -0.000022384 0.000082388 16 1 -0.000010223 0.000040339 0.000054394 17 16 0.000156766 -0.000000021 0.000077473 18 8 0.000898669 0.000000101 -0.000252826 19 8 -0.000595750 0.000000156 -0.000560290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898669 RMS 0.000217968 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 = 0.019808799 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 17.82794 # 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 -1.938134 -1.409567 -0.157909 2 6 0 -3.146667 -0.697797 -0.135226 3 6 0 -3.146697 0.697742 -0.134799 4 6 0 -1.938196 1.409578 -0.157047 5 1 0 -1.943871 -2.497939 -0.157282 6 1 0 -4.089999 -1.242421 -0.115098 7 1 0 -4.090053 1.242312 -0.114338 8 1 0 -1.943980 2.497949 -0.155755 9 6 0 -0.734098 0.710073 -0.172171 10 6 0 0.615170 1.344514 -0.152468 11 1 0 0.834495 1.869149 -1.105238 12 1 0 0.684984 2.140541 0.616775 13 6 0 -0.734066 -0.710000 -0.172605 14 6 0 0.615229 -1.344393 -0.153290 15 1 0 0.834577 -1.868436 -1.106381 16 1 0 0.685079 -2.140888 0.615466 17 16 0 1.740698 -0.000010 0.156833 18 8 0 2.112962 -0.000429 1.553907 19 8 0 2.784545 0.000320 -0.844578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402741 0.000000 3 C 2.429384 1.395539 0.000000 4 C 2.819144 2.429384 1.402741 0.000000 5 H 1.088388 2.165113 3.414626 3.907521 0.000000 6 H 2.158771 1.089448 2.157415 3.415423 2.486759 7 H 3.415423 2.157415 1.089448 2.158771 4.312473 8 H 3.907521 3.414626 2.165113 1.088388 4.995889 9 C 2.437782 2.793556 2.412921 1.392619 3.428574 10 C 3.755576 4.280508 3.817102 2.554198 4.616618 11 H 4.397144 4.835265 4.261906 2.966157 5.262071 12 H 4.481534 4.827341 4.162730 2.830933 5.387536 13 C 1.392619 2.412921 2.793556 2.437782 2.158839 14 C 2.554198 3.817102 4.280508 3.755576 2.807076 15 H 2.966157 4.261905 4.835264 4.397144 3.002805 16 H 2.830933 4.162730 4.827341 4.481534 2.763331 17 S 3.952178 4.945557 4.945557 3.952178 4.462551 18 O 4.618155 5.568050 5.568050 4.618155 5.061977 19 O 4.976243 6.014135 6.014135 4.976243 5.391808 6 7 8 9 10 6 H 0.000000 7 H 2.484733 0.000000 8 H 4.312473 2.486759 0.000000 9 C 3.882984 3.398391 2.158839 0.000000 10 C 5.369566 4.706488 2.807076 1.491116 0.000000 11 H 5.908713 5.062211 3.002805 2.162072 1.109557 12 H 5.897503 4.913484 2.763331 2.163901 1.109174 13 C 3.398391 3.882984 3.428574 1.420073 2.458022 14 C 4.706488 5.369566 4.616618 2.458022 2.688907 15 H 5.062212 5.908713 5.262071 3.159462 3.358740 16 H 4.913484 5.897503 5.387536 3.280611 3.569683 17 S 5.967793 5.967793 4.462551 2.595587 1.780512 18 O 6.542541 6.542541 5.061978 3.404395 2.638933 19 O 7.023952 7.023952 5.391808 3.651949 2.644251 11 12 13 14 15 11 H 0.000000 12 H 1.749667 0.000000 13 C 3.159462 3.280611 0.000000 14 C 3.358740 3.569683 1.491116 0.000000 15 H 3.737584 4.366181 2.162072 1.109557 0.000000 16 H 4.366181 4.281429 2.163901 1.109174 1.749667 17 S 2.430592 2.430645 2.595587 1.780512 2.430592 18 O 3.492971 2.738811 3.404395 2.638933 3.492971 19 O 2.713514 3.335305 3.651949 2.644251 2.713515 16 17 18 19 16 H 0.000000 17 S 2.430645 0.000000 18 O 2.738811 1.445821 0.000000 19 O 3.335305 1.446527 2.490734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219496 0.6808904 0.6049017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2439092963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000153 0.000000 0.000408 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100776119804 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 -0.000048908 0.000021478 -0.000064581 2 6 -0.000039235 -0.000009071 -0.000401692 3 6 -0.000039235 0.000009314 -0.000401692 4 6 -0.000048908 -0.000021440 -0.000064598 5 1 -0.000003858 0.000001904 -0.000005729 6 1 0.000006747 0.000003387 -0.000056712 7 1 0.000006747 -0.000003351 -0.000056718 8 1 -0.000003858 -0.000001901 -0.000005733 9 6 -0.000051384 0.000009601 0.000249238 10 6 -0.000047372 0.000030812 0.000497364 11 1 -0.000010011 0.000019728 0.000079277 12 1 -0.000009604 -0.000039604 0.000049630 13 6 -0.000051384 -0.000009757 0.000249225 14 6 -0.000047371 -0.000031118 0.000497344 15 1 -0.000010011 -0.000019776 0.000079265 16 1 -0.000009605 0.000039573 0.000049653 17 16 0.000143276 -0.000000018 0.000072658 18 8 0.000835750 0.000000092 -0.000250647 19 8 -0.000571774 0.000000147 -0.000515552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835750 RMS 0.000204301 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 = 0.021282114 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 18.07223 # 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 -1.939230 -1.409498 -0.159513 2 6 0 -3.147888 -0.697808 -0.145122 3 6 0 -3.147919 0.697758 -0.144695 4 6 0 -1.939292 1.409510 -0.158651 5 1 0 -1.944924 -2.497875 -0.158982 6 1 0 -4.091338 -1.242431 -0.131647 7 1 0 -4.091393 1.242331 -0.130888 8 1 0 -1.945034 2.497886 -0.157456 9 6 0 -0.735033 0.710021 -0.166024 10 6 0 0.613772 1.345078 -0.140182 11 1 0 0.832768 1.878568 -1.088168 12 1 0 0.682401 2.134311 0.636249 13 6 0 -0.735001 -0.709952 -0.166458 14 6 0 0.613832 -1.344965 -0.141004 15 1 0 0.832850 -1.877865 -1.089317 16 1 0 0.682495 -2.134670 0.634943 17 16 0 1.741604 -0.000010 0.157405 18 8 0 2.128698 -0.000427 1.550492 19 8 0 2.774820 0.000323 -0.855014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402699 0.000000 3 C 2.429337 1.395567 0.000000 4 C 2.819008 2.429337 1.402699 0.000000 5 H 1.088392 2.165076 3.414597 3.907389 0.000000 6 H 2.158764 1.089447 2.157440 3.415381 2.486761 7 H 3.415381 2.157440 1.089447 2.158764 4.312455 8 H 3.907389 3.414597 2.165076 1.088392 4.995762 9 C 2.437723 2.793617 2.413012 1.392687 3.428482 10 C 3.755780 4.280596 3.816984 2.553944 4.616879 11 H 4.399744 4.834529 4.257971 2.961137 5.266138 12 H 4.479371 4.827272 4.164722 2.833809 5.384457 13 C 1.392687 2.413012 2.793617 2.437723 2.158851 14 C 2.553944 3.816984 4.280596 3.755780 2.806556 15 H 2.961137 4.257971 4.834529 4.399743 2.994323 16 H 2.833809 4.164722 4.827272 4.479371 2.768676 17 S 3.954191 4.948290 4.948290 3.954191 4.464294 18 O 4.632238 5.586037 5.586037 4.632238 5.074835 19 O 4.969264 6.005815 6.005815 4.969264 5.385299 6 7 8 9 10 6 H 0.000000 7 H 2.484763 0.000000 8 H 4.312454 2.486761 0.000000 9 C 3.883045 3.398491 2.158851 0.000000 10 C 5.369669 4.706296 2.806556 1.491053 0.000000 11 H 5.907824 5.056535 2.994322 2.161909 1.109616 12 H 5.897511 4.916628 2.768676 2.163645 1.109254 13 C 3.398491 3.883045 3.428482 1.419973 2.458257 14 C 4.706296 5.369669 4.616879 2.458257 2.690042 15 H 5.056535 5.907824 5.266138 3.163524 3.366929 16 H 4.916628 5.897512 5.384458 3.277682 3.565695 17 S 5.970794 5.970794 4.464294 2.596628 1.780399 18 O 6.562089 6.562090 5.074835 3.413520 2.638894 19 O 7.015114 7.015114 5.385298 3.646566 2.643762 11 12 13 14 15 11 H 0.000000 12 H 1.749751 0.000000 13 C 3.163524 3.277682 0.000000 14 C 3.366929 3.565695 1.491053 0.000000 15 H 3.756432 4.370099 2.161908 1.109616 0.000000 16 H 4.370099 4.268981 2.163645 1.109254 1.749751 17 S 2.430326 2.430335 2.596628 1.780399 2.430326 18 O 3.488923 2.735823 3.413520 2.638894 3.488923 19 O 2.711777 3.340058 3.646566 2.643762 2.711777 16 17 18 19 16 H 0.000000 17 S 2.430335 0.000000 18 O 2.735823 1.445868 0.000000 19 O 3.340058 1.446557 2.490769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226104 0.6802997 0.6043285 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2097380502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.100879346443 A.U. after 12 cycles NFock= 11 Conv=0.72D-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 -0.000042898 0.000021102 -0.000060647 2 6 -0.000030671 -0.000008964 -0.000374686 3 6 -0.000030671 0.000009192 -0.000374663 4 6 -0.000042896 -0.000021067 -0.000060650 5 1 -0.000003376 0.000001874 -0.000005376 6 1 0.000007593 0.000003366 -0.000052815 7 1 0.000007594 -0.000003333 -0.000052810 8 1 -0.000003376 -0.000001871 -0.000005370 9 6 -0.000047896 0.000009925 0.000232119 10 6 -0.000043222 0.000028164 0.000466151 11 1 -0.000009569 0.000017154 0.000076123 12 1 -0.000008991 -0.000038774 0.000044937 13 6 -0.000047895 -0.000010068 0.000232122 14 6 -0.000043220 -0.000028450 0.000466137 15 1 -0.000009567 -0.000017206 0.000076114 16 1 -0.000008995 0.000038749 0.000044966 17 16 0.000130733 -0.000000020 0.000067921 18 8 0.000774275 0.000000101 -0.000247482 19 8 -0.000546951 0.000000127 -0.000472091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774275 RMS 0.000190891 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 = 0.022928905 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 18.31652 # 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 -1.940250 -1.409433 -0.161124 2 6 0 -3.148978 -0.697818 -0.155004 3 6 0 -3.149008 0.697774 -0.154577 4 6 0 -1.940312 1.409446 -0.160262 5 1 0 -1.945904 -2.497815 -0.160689 6 1 0 -4.092499 -1.242440 -0.148163 7 1 0 -4.092553 1.242350 -0.147403 8 1 0 -1.946014 2.497827 -0.159161 9 6 0 -0.735947 0.709972 -0.159893 10 6 0 0.612386 1.345611 -0.127859 11 1 0 0.831071 1.887952 -1.070947 12 1 0 0.679824 2.127942 0.655737 13 6 0 -0.735916 -0.709907 -0.160327 14 6 0 0.612445 -1.345506 -0.128682 15 1 0 0.831154 -1.887261 -1.072101 16 1 0 0.679918 -2.128312 0.654436 17 16 0 1.742451 -0.000010 0.157974 18 8 0 2.144343 -0.000426 1.546914 19 8 0 2.764908 0.000325 -0.865345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402660 0.000000 3 C 2.429293 1.395593 0.000000 4 C 2.818879 2.429293 1.402660 0.000000 5 H 1.088397 2.165042 3.414570 3.907265 0.000000 6 H 2.158756 1.089446 2.157463 3.415341 2.486763 7 H 3.415341 2.157463 1.089446 2.158756 4.312437 8 H 3.907265 3.414570 2.165042 1.088397 4.995642 9 C 2.437668 2.793674 2.413098 1.392753 3.428395 10 C 3.755972 4.280677 3.816869 2.553702 4.617125 11 H 4.402357 4.833834 4.254091 2.956160 5.270210 12 H 4.477172 4.827209 4.166767 2.836760 5.381322 13 C 1.392753 2.413098 2.793674 2.437668 2.158863 14 C 2.553702 3.816869 4.280677 3.755972 2.806063 15 H 2.956160 4.254091 4.833834 4.402357 2.985884 16 H 2.836760 4.166767 4.827208 4.477172 2.774149 17 S 3.956082 4.950855 4.950855 3.956082 4.465931 18 O 4.646138 5.603759 5.603759 4.646138 5.087532 19 O 4.962042 5.997169 5.997169 4.962042 5.378568 6 7 8 9 10 6 H 0.000000 7 H 2.484791 0.000000 8 H 4.312437 2.486763 0.000000 9 C 3.883103 3.398586 2.158863 0.000000 10 C 5.369763 4.706112 2.806063 1.490994 0.000000 11 H 5.906981 5.050922 2.985884 2.161759 1.109672 12 H 5.897524 4.919847 2.774149 2.163400 1.109330 13 C 3.398586 3.883103 3.428395 1.419879 2.458480 14 C 4.706112 5.369763 4.617125 2.458480 2.691117 15 H 5.050922 5.906981 5.270210 3.167578 3.375042 16 H 4.919847 5.897524 5.381322 3.274700 3.561557 17 S 5.973608 5.973608 4.465931 2.597609 1.780293 18 O 6.581343 6.581343 5.087532 3.422561 2.638858 19 O 7.005915 7.005915 5.378569 3.641051 2.643300 11 12 13 14 15 11 H 0.000000 12 H 1.749831 0.000000 13 C 3.167577 3.274701 0.000000 14 C 3.375042 3.561557 1.490994 0.000000 15 H 3.775213 4.373805 2.161759 1.109672 0.000000 16 H 4.373805 4.256254 2.163400 1.109330 1.749831 17 S 2.430074 2.430046 2.597609 1.780293 2.430074 18 O 3.484802 2.732939 3.422561 2.638858 3.484802 19 O 2.710191 3.344849 3.641051 2.643300 2.710191 16 17 18 19 16 H 0.000000 17 S 2.430046 0.000000 18 O 2.732939 1.445916 0.000000 19 O 3.344850 1.446582 2.490802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232242 0.6797458 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 341.1776748047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.100975618575 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 -0.000037398 0.000020748 -0.000056702 2 6 -0.000022818 -0.000008929 -0.000348157 3 6 -0.000022817 0.000009141 -0.000348171 4 6 -0.000037399 -0.000020715 -0.000056718 5 1 -0.000002929 0.000001846 -0.000005013 6 1 0.000008356 0.000003349 -0.000048986 7 1 0.000008355 -0.000003317 -0.000048996 8 1 -0.000002930 -0.000001843 -0.000005021 9 6 -0.000044512 0.000010164 0.000215424 10 6 -0.000039180 0.000025668 0.000435208 11 1 -0.000009144 0.000014624 0.000072939 12 1 -0.000008388 -0.000037891 0.000040305 13 6 -0.000044512 -0.000010301 0.000215402 14 6 -0.000039180 -0.000025938 0.000435192 15 1 -0.000009146 -0.000014661 0.000072929 16 1 -0.000008388 0.000037862 0.000040320 17 16 0.000119063 -0.000000013 0.000063299 18 8 0.000714218 0.000000084 -0.000243341 19 8 -0.000521251 0.000000121 -0.000429913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714218 RMS 0.000177728 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 = 0.024779590 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 18.56081 # 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 -1.941195 -1.409372 -0.162742 2 6 0 -3.149934 -0.697828 -0.164870 3 6 0 -3.149965 0.697790 -0.164444 4 6 0 -1.941257 1.409386 -0.161880 5 1 0 -1.946810 -2.497758 -0.162400 6 1 0 -4.093480 -1.242448 -0.164644 7 1 0 -4.093534 1.242368 -0.163885 8 1 0 -1.946919 2.497771 -0.160873 9 6 0 -0.736840 0.709926 -0.153778 10 6 0 0.611010 1.346113 -0.115502 11 1 0 0.829405 1.897298 -1.053577 12 1 0 0.677256 2.121432 0.675235 13 6 0 -0.736809 -0.709864 -0.154212 14 6 0 0.611069 -1.346015 -0.116325 15 1 0 0.829488 -1.896617 -1.054738 16 1 0 0.677350 -2.121816 0.673936 17 16 0 1.743240 -0.000010 0.158539 18 8 0 2.159893 -0.000425 1.543173 19 8 0 2.754811 0.000328 -0.875571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402622 0.000000 3 C 2.429251 1.395618 0.000000 4 C 2.818758 2.429251 1.402622 0.000000 5 H 1.088400 2.165009 3.414545 3.907148 0.000000 6 H 2.158749 1.089445 2.157486 3.415303 2.486765 7 H 3.415303 2.157486 1.089445 2.158749 4.312421 8 H 3.907148 3.414545 2.165009 1.088400 4.995530 9 C 2.437617 2.793728 2.413179 1.392814 3.428314 10 C 3.756152 4.280751 3.816759 2.553472 4.617357 11 H 4.404984 4.833179 4.250266 2.951228 5.274285 12 H 4.474938 4.827151 4.168865 2.839786 5.378129 13 C 1.392814 2.413179 2.793728 2.437617 2.158873 14 C 2.553472 3.816759 4.280751 3.756152 2.805597 15 H 2.951228 4.250266 4.833178 4.404983 2.977493 16 H 2.839786 4.168865 4.827152 4.474939 2.779749 17 S 3.957851 4.953251 4.953251 3.957851 4.467461 18 O 4.659850 5.621214 5.621214 4.659851 5.100065 19 O 4.954580 5.988200 5.988200 4.954580 5.371619 6 7 8 9 10 6 H 0.000000 7 H 2.484817 0.000000 8 H 4.312421 2.486765 0.000000 9 C 3.883157 3.398675 2.158873 0.000000 10 C 5.369850 4.705936 2.805597 1.490939 0.000000 11 H 5.906183 5.045375 2.977493 2.161623 1.109723 12 H 5.897543 4.923141 2.779749 2.163165 1.109402 13 C 3.398675 3.883157 3.428314 1.419790 2.458690 14 C 4.705936 5.369850 4.617357 2.458690 2.692129 15 H 5.045375 5.906183 5.274284 3.171620 3.383075 16 H 4.923141 5.897543 5.378130 3.271667 3.557266 17 S 5.976236 5.976236 4.467461 2.598528 1.780194 18 O 6.600298 6.600298 5.100065 3.431516 2.638827 19 O 6.996356 6.996356 5.371619 3.635402 2.642864 11 12 13 14 15 11 H 0.000000 12 H 1.749907 0.000000 13 C 3.171621 3.271667 0.000000 14 C 3.383075 3.557266 1.490939 0.000000 15 H 3.793915 4.377293 2.161623 1.109723 0.000000 16 H 4.377294 4.243248 2.163165 1.109402 1.749907 17 S 2.429835 2.429777 2.598528 1.780194 2.429835 18 O 3.480612 2.730166 3.431516 2.638827 3.480612 19 O 2.708759 3.349674 3.635402 2.642864 2.708758 16 17 18 19 16 H 0.000000 17 S 2.429777 0.000000 18 O 2.730166 1.445963 0.000000 19 O 3.349674 1.446604 2.490833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237923 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 341.1477159561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.101065048427 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 -0.000032292 0.000020417 -0.000052763 2 6 -0.000015715 -0.000008872 -0.000322150 3 6 -0.000015714 0.000009068 -0.000322124 4 6 -0.000032288 -0.000020385 -0.000052770 5 1 -0.000002517 0.000001819 -0.000004668 6 1 0.000009039 0.000003330 -0.000045250 7 1 0.000009041 -0.000003303 -0.000045243 8 1 -0.000002516 -0.000001817 -0.000004660 9 6 -0.000041291 0.000010421 0.000199071 10 6 -0.000035232 0.000023308 0.000404519 11 1 -0.000008745 0.000012117 0.000069722 12 1 -0.000007788 -0.000036942 0.000035709 13 6 -0.000041289 -0.000010540 0.000199091 14 6 -0.000035229 -0.000023555 0.000404502 15 1 -0.000008742 -0.000012171 0.000069715 16 1 -0.000007792 0.000036923 0.000035742 17 16 0.000108322 -0.000000021 0.000058775 18 8 0.000655518 0.000000094 -0.000238302 19 8 -0.000494770 0.000000109 -0.000388914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655518 RMS 0.000164800 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 = 0.026888039 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 18.80510 # 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 -1.942064 -1.409315 -0.164366 2 6 0 -3.150759 -0.697837 -0.174724 3 6 0 -3.150789 0.697805 -0.174297 4 6 0 -1.942126 1.409330 -0.163504 5 1 0 -1.947641 -2.497705 -0.164116 6 1 0 -4.094283 -1.242455 -0.181094 7 1 0 -4.094337 1.242386 -0.180334 8 1 0 -1.947751 2.497719 -0.162588 9 6 0 -0.737712 0.709882 -0.147678 10 6 0 0.609644 1.346584 -0.103113 11 1 0 0.827767 1.906600 -1.036063 12 1 0 0.674698 2.114786 0.694733 13 6 0 -0.737681 -0.709824 -0.148112 14 6 0 0.609704 -1.346493 -0.103936 15 1 0 0.827851 -1.905930 -1.037228 16 1 0 0.674791 -2.115181 0.693440 17 16 0 1.743969 -0.000010 0.159101 18 8 0 2.175347 -0.000423 1.539268 19 8 0 2.744531 0.000331 -0.885690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402587 0.000000 3 C 2.429212 1.395641 0.000000 4 C 2.818645 2.429212 1.402587 0.000000 5 H 1.088404 2.164978 3.414521 3.907039 0.000000 6 H 2.158742 1.089444 2.157506 3.415267 2.486767 7 H 3.415267 2.157506 1.089444 2.158742 4.312406 8 H 3.907039 3.414521 2.164978 1.088404 4.995425 9 C 2.437569 2.793778 2.413254 1.392872 3.428238 10 C 3.756321 4.280819 3.816653 2.553257 4.617573 11 H 4.407620 4.832562 4.246497 2.946344 5.278359 12 H 4.472671 4.827103 4.171019 2.842887 5.374882 13 C 1.392872 2.413254 2.793778 2.437569 2.158883 14 C 2.553257 3.816653 4.280819 3.756321 2.805160 15 H 2.946344 4.246497 4.832562 4.407620 2.969154 16 H 2.842887 4.171019 4.827102 4.472671 2.785476 17 S 3.959497 4.955478 4.955478 3.959497 4.468885 18 O 4.673374 5.638400 5.638400 4.673374 5.112432 19 O 4.946877 5.978909 5.978909 4.946877 5.364450 6 7 8 9 10 6 H 0.000000 7 H 2.484841 0.000000 8 H 4.312406 2.486767 0.000000 9 C 3.883208 3.398759 2.158883 0.000000 10 C 5.369929 4.705769 2.805160 1.490887 0.000000 11 H 5.905428 5.039897 2.969154 2.161500 1.109771 12 H 5.897569 4.926512 2.785476 2.162941 1.109471 13 C 3.398759 3.883208 3.428238 1.419707 2.458887 14 C 4.705769 5.369929 4.617573 2.458887 2.693077 15 H 5.039897 5.905429 5.278360 3.175651 3.391022 16 H 4.926512 5.897569 5.374882 3.268581 3.552823 17 S 5.978678 5.978678 4.468885 2.599385 1.780102 18 O 6.618954 6.618954 5.112432 3.440383 2.638800 19 O 6.986440 6.986440 5.364451 3.629620 2.642454 11 12 13 14 15 11 H 0.000000 12 H 1.749979 0.000000 13 C 3.175651 3.268581 0.000000 14 C 3.391021 3.552823 1.490887 0.000000 15 H 3.812529 4.380559 2.161500 1.109771 0.000000 16 H 4.380559 4.229967 2.162941 1.109471 1.749979 17 S 2.429610 2.429528 2.599385 1.780102 2.429610 18 O 3.476354 2.727507 3.440383 2.638800 3.476354 19 O 2.707482 3.354529 3.629620 2.642454 2.707482 16 17 18 19 16 H 0.000000 17 S 2.429528 0.000000 18 O 2.727507 1.446011 0.000000 19 O 3.354529 1.446621 2.490862 0.000000 Symmetry turned off 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 0.6787481 0.6028225 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1198614107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.101147741702 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 -0.000027594 0.000020106 -0.000048832 2 6 -0.000009323 -0.000008820 -0.000296558 3 6 -0.000009323 0.000009001 -0.000296573 4 6 -0.000027597 -0.000020078 -0.000048842 5 1 -0.000002138 0.000001795 -0.000004304 6 1 0.000009646 0.000003315 -0.000041568 7 1 0.000009644 -0.000003288 -0.000041577 8 1 -0.000002139 -0.000001792 -0.000004311 9 6 -0.000038206 0.000010647 0.000183106 10 6 -0.000031398 0.000021103 0.000374080 11 1 -0.000008358 0.000009665 0.000066469 12 1 -0.000007194 -0.000035939 0.000031185 13 6 -0.000038207 -0.000010764 0.000183089 14 6 -0.000031398 -0.000021336 0.000374067 15 1 -0.000008359 -0.000009697 0.000066464 16 1 -0.000007194 0.000035919 0.000031199 17 16 0.000098473 -0.000000006 0.000054296 18 8 0.000598157 0.000000077 -0.000232299 19 8 -0.000467493 0.000000094 -0.000349091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598157 RMS 0.000152096 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 = 0.029301424 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 19.04939 # 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 -1.942857 -1.409262 -0.165994 2 6 0 -3.151451 -0.697845 -0.184562 3 6 0 -3.151482 0.697819 -0.184135 4 6 0 -1.942919 1.409278 -0.165132 5 1 0 -1.948397 -2.497656 -0.165834 6 1 0 -4.094908 -1.242461 -0.197512 7 1 0 -4.094962 1.242402 -0.196752 8 1 0 -1.948507 2.497671 -0.164308 9 6 0 -0.738562 0.709842 -0.141590 10 6 0 0.608291 1.347021 -0.090693 11 1 0 0.826157 1.915852 -1.018406 12 1 0 0.672151 2.108002 0.714229 13 6 0 -0.738531 -0.709787 -0.142024 14 6 0 0.608350 -1.346939 -0.091517 15 1 0 0.826241 -1.915193 -1.019578 16 1 0 0.672244 -2.108409 0.712939 17 16 0 1.744640 -0.000010 0.159660 18 8 0 2.190701 -0.000421 1.535201 19 8 0 2.734069 0.000334 -0.895699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402554 0.000000 3 C 2.429175 1.395664 0.000000 4 C 2.818541 2.429175 1.402554 0.000000 5 H 1.088408 2.164950 3.414499 3.906938 0.000000 6 H 2.158735 1.089443 2.157526 3.415234 2.486770 7 H 3.415234 2.157526 1.089443 2.158735 4.312392 8 H 3.906938 3.414499 2.164950 1.088408 4.995327 9 C 2.437524 2.793825 2.413324 1.392926 3.428167 10 C 3.756478 4.280881 3.816554 2.553055 4.617774 11 H 4.410265 4.831984 4.242785 2.941509 5.282432 12 H 4.470370 4.827063 4.173229 2.846065 5.371580 13 C 1.392926 2.413324 2.793825 2.437524 2.158893 14 C 2.553055 3.816554 4.280881 3.756478 2.804751 15 H 2.941510 4.242785 4.831984 4.410264 2.960871 16 H 2.846065 4.173230 4.827063 4.470371 2.791329 17 S 3.961020 4.957537 4.957537 3.961020 4.470202 18 O 4.686705 5.655314 5.655314 4.686705 5.124631 19 O 4.938934 5.969297 5.969297 4.938934 5.357065 6 7 8 9 10 6 H 0.000000 7 H 2.484863 0.000000 8 H 4.312392 2.486770 0.000000 9 C 3.883255 3.398836 2.158893 0.000000 10 C 5.370000 4.705612 2.804751 1.490839 0.000000 11 H 5.904718 5.034488 2.960871 2.161392 1.109814 12 H 5.897604 4.929962 2.791329 2.162728 1.109536 13 C 3.398836 3.883255 3.428167 1.419629 2.459070 14 C 4.705612 5.370000 4.617774 2.459070 2.693960 15 H 5.034488 5.904717 5.282431 3.179666 3.398878 16 H 4.929962 5.897604 5.371580 3.265445 3.548227 17 S 5.980935 5.980935 4.470202 2.600180 1.780018 18 O 6.637307 6.637307 5.124631 3.449158 2.638780 19 O 6.976168 6.976168 5.357065 3.623706 2.642070 11 12 13 14 15 11 H 0.000000 12 H 1.750046 0.000000 13 C 3.179666 3.265445 0.000000 14 C 3.398878 3.548227 1.490839 0.000000 15 H 3.831045 4.383597 2.161392 1.109814 0.000000 16 H 4.383597 4.216412 2.162728 1.109536 1.750046 17 S 2.429400 2.429300 2.600180 1.780018 2.429400 18 O 3.472031 2.724966 3.449157 2.638780 3.472031 19 O 2.706362 3.359410 3.623706 2.642070 2.706362 16 17 18 19 16 H 0.000000 17 S 2.429300 0.000000 18 O 2.724966 1.446058 0.000000 19 O 3.359409 1.446634 2.490888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247952 0.6783040 0.6023914 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0941093017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.101223797364 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 -0.000023246 0.000019821 -0.000044898 2 6 -0.000003653 -0.000008718 -0.000271439 3 6 -0.000003654 0.000008884 -0.000271409 4 6 -0.000023243 -0.000019794 -0.000044908 5 1 -0.000001795 0.000001772 -0.000003957 6 1 0.000010175 0.000003298 -0.000037972 7 1 0.000010177 -0.000003275 -0.000037966 8 1 -0.000001794 -0.000001770 -0.000003951 9 6 -0.000035298 0.000010919 0.000167430 10 6 -0.000027651 0.000019041 0.000343875 11 1 -0.000007993 0.000007237 0.000063185 12 1 -0.000006605 -0.000034873 0.000026698 13 6 -0.000035297 -0.000011020 0.000167435 14 6 -0.000027650 -0.000019249 0.000343863 15 1 -0.000007991 -0.000007285 0.000063180 16 1 -0.000006609 0.000034857 0.000026726 17 16 0.000089459 -0.000000024 0.000049890 18 8 0.000542088 0.000000091 -0.000225373 19 8 -0.000439422 0.000000088 -0.000310409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542088 RMS 0.000139604 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 = 0.032096213 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 19.29367 # 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 -1.943574 -1.409213 -0.167626 2 6 0 -3.152011 -0.697852 -0.194387 3 6 0 -3.152042 0.697832 -0.193960 4 6 0 -1.943636 1.409230 -0.166764 5 1 0 -1.949079 -2.497610 -0.167556 6 1 0 -4.095356 -1.242466 -0.213900 7 1 0 -4.095410 1.242417 -0.213140 8 1 0 -1.949189 2.497627 -0.166028 9 6 0 -0.739390 0.709804 -0.135515 10 6 0 0.606948 1.347426 -0.078246 11 1 0 0.824574 1.925050 -1.000613 12 1 0 0.669618 2.101084 0.733712 13 6 0 -0.739359 -0.709753 -0.135949 14 6 0 0.607007 -1.347351 -0.079070 15 1 0 0.824659 -1.924402 -1.001790 16 1 0 0.669711 -2.101502 0.732428 17 16 0 1.745253 -0.000011 0.160215 18 8 0 2.205954 -0.000419 1.530972 19 8 0 2.723426 0.000337 -0.905596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402523 0.000000 3 C 2.429142 1.395684 0.000000 4 C 2.818444 2.429142 1.402523 0.000000 5 H 1.088411 2.164924 3.414479 3.906844 0.000000 6 H 2.158729 1.089442 2.157544 3.415203 2.486772 7 H 3.415203 2.157544 1.089442 2.158729 4.312379 8 H 3.906844 3.414479 2.164924 1.088411 4.995237 9 C 2.437483 2.793868 2.413389 1.392976 3.428102 10 C 3.756622 4.280937 3.816460 2.552868 4.617960 11 H 4.412916 4.831444 4.239131 2.936726 5.286498 12 H 4.468039 4.827034 4.175497 2.849319 5.368226 13 C 1.392976 2.413389 2.793868 2.437483 2.158901 14 C 2.552868 3.816460 4.280937 3.756622 2.804373 15 H 2.936726 4.239131 4.831444 4.412916 2.952649 16 H 2.849319 4.175497 4.827034 4.468039 2.797308 17 S 3.962420 4.959427 4.959427 3.962420 4.471412 18 O 4.699842 5.671954 5.671954 4.699842 5.136658 19 O 4.930753 5.959367 5.959367 4.930753 5.349463 6 7 8 9 10 6 H 0.000000 7 H 2.484883 0.000000 8 H 4.312379 2.486772 0.000000 9 C 3.883298 3.398907 2.158901 0.000000 10 C 5.370065 4.705465 2.804373 1.490794 0.000000 11 H 5.904048 5.029150 2.952649 2.161296 1.109852 12 H 5.897650 4.933491 2.797308 2.162526 1.109596 13 C 3.398907 3.883298 3.428102 1.419557 2.459239 14 C 4.705465 5.370065 4.617960 2.459239 2.694776 15 H 5.029150 5.904048 5.286499 3.183665 3.406639 16 H 4.933491 5.897649 5.368226 3.262259 3.543478 17 S 5.983006 5.983006 4.471412 2.600912 1.779940 18 O 6.655355 6.655355 5.136658 3.457838 2.638766 19 O 6.965543 6.965543 5.349463 3.617660 2.641711 11 12 13 14 15 11 H 0.000000 12 H 1.750109 0.000000 13 C 3.183665 3.262259 0.000000 14 C 3.406638 3.543478 1.490794 0.000000 15 H 3.849452 4.386404 2.161296 1.109852 0.000000 16 H 4.386404 4.202586 2.162526 1.109596 1.750109 17 S 2.429204 2.429092 2.600912 1.779940 2.429204 18 O 3.467645 2.722547 3.457838 2.638766 3.467645 19 O 2.705400 3.364312 3.617660 2.641711 2.705400 16 17 18 19 16 H 0.000000 17 S 2.429092 0.000000 18 O 2.722547 1.446105 0.000000 19 O 3.364312 1.446644 2.490912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252322 0.6778964 0.6019957 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0704567363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.101293307463 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019319 0.000019557 -0.000040988 2 6 0.000001354 -0.000008646 -0.000246681 3 6 0.000001355 0.000008796 -0.000246697 4 6 -0.000019321 -0.000019533 -0.000040998 5 1 -0.000001480 0.000001752 -0.000003596 6 1 0.000010636 0.000003285 -0.000034418 7 1 0.000010635 -0.000003263 -0.000034426 8 1 -0.000001482 -0.000001749 -0.000003603 9 6 -0.000032514 0.000011143 0.000152084 10 6 -0.000023999 0.000017127 0.000313886 11 1 -0.000007639 0.000004867 0.000059864 12 1 -0.000006025 -0.000033751 0.000022280 13 6 -0.000032514 -0.000011240 0.000152072 14 6 -0.000023999 -0.000017323 0.000313876 15 1 -0.000007641 -0.000004896 0.000059861 16 1 -0.000006025 0.000033736 0.000022293 17 16 0.000081322 -0.000000001 0.000045623 18 8 0.000487240 0.000000068 -0.000217612 19 8 -0.000410585 0.000000071 -0.000272823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487240 RMS 0.000127316 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 = 0.035378022 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 19.53796 # 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 -1.944214 -1.409169 -0.169260 2 6 0 -3.152440 -0.697859 -0.204197 3 6 0 -3.152470 0.697845 -0.203770 4 6 0 -1.944276 1.409186 -0.168399 5 1 0 -1.949687 -2.497569 -0.169278 6 1 0 -4.095626 -1.242471 -0.230258 7 1 0 -4.095681 1.242431 -0.229499 8 1 0 -1.949797 2.497586 -0.167751 9 6 0 -0.740196 0.709769 -0.129451 10 6 0 0.605618 1.347796 -0.065773 11 1 0 0.823017 1.934190 -0.982685 12 1 0 0.667100 2.094031 0.753180 13 6 0 -0.740165 -0.709722 -0.129885 14 6 0 0.605677 -1.347729 -0.066597 15 1 0 0.823102 -1.933552 -0.983868 16 1 0 0.667192 -2.094462 0.751899 17 16 0 1.745807 -0.000011 0.160766 18 8 0 2.221101 -0.000418 1.526580 19 8 0 2.712605 0.000340 -0.915381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402495 0.000000 3 C 2.429111 1.395703 0.000000 4 C 2.818355 2.429111 1.402495 0.000000 5 H 1.088414 2.164900 3.414461 3.906759 0.000000 6 H 2.158723 1.089441 2.157561 3.415175 2.486774 7 H 3.415175 2.157561 1.089441 2.158723 4.312368 8 H 3.906759 3.414461 2.164900 1.088414 4.995155 9 C 2.437446 2.793908 2.413448 1.393022 3.428042 10 C 3.756754 4.280988 3.816373 2.552696 4.618130 11 H 4.415572 4.830940 4.235535 2.931996 5.290558 12 H 4.465676 4.827018 4.177823 2.852648 5.364819 13 C 1.393022 2.413448 2.793908 2.437446 2.158909 14 C 2.552696 3.816373 4.280988 3.756754 2.804025 15 H 2.931996 4.235535 4.830940 4.415571 2.944492 16 H 2.852648 4.177823 4.827018 4.465676 2.803412 17 S 3.963697 4.961150 4.961150 3.963697 4.472516 18 O 4.712781 5.688317 5.688317 4.712781 5.148511 19 O 4.922334 5.949119 5.949119 4.922334 5.341646 6 7 8 9 10 6 H 0.000000 7 H 2.484902 0.000000 8 H 4.312368 2.486774 0.000000 9 C 3.883338 3.398973 2.158909 0.000000 10 C 5.370124 4.705328 2.804025 1.490754 0.000000 11 H 5.903420 5.023884 2.944491 2.161215 1.109887 12 H 5.897708 4.937100 2.803412 2.162337 1.109653 13 C 3.398973 3.883338 3.428042 1.419492 2.459395 14 C 4.705328 5.370124 4.618130 2.459395 2.695524 15 H 5.023884 5.903420 5.290557 3.187644 3.414299 16 H 4.937100 5.897708 5.364820 3.259023 3.538576 17 S 5.984893 5.984893 4.472516 2.601581 1.779869 18 O 6.673097 6.673097 5.148511 3.466423 2.638760 19 O 6.954566 6.954566 5.341646 3.611484 2.641377 11 12 13 14 15 11 H 0.000000 12 H 1.750168 0.000000 13 C 3.187645 3.259023 0.000000 14 C 3.414299 3.538576 1.490754 0.000000 15 H 3.867742 4.388974 2.161215 1.109887 0.000000 16 H 4.388974 4.188493 2.162337 1.109653 1.750168 17 S 2.429023 2.428904 2.601581 1.779869 2.429023 18 O 3.463200 2.720254 3.466423 2.638760 3.463200 19 O 2.704597 3.369233 3.611484 2.641377 2.704597 16 17 18 19 16 H 0.000000 17 S 2.428904 0.000000 18 O 2.720255 1.446150 0.000000 19 O 3.369233 1.446649 2.490934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256274 0.6775252 0.6016353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0489059980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.101356357091 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 -0.000015773 0.000019315 -0.000037076 2 6 0.000005700 -0.000008569 -0.000222334 3 6 0.000005700 0.000008706 -0.000222312 4 6 -0.000015771 -0.000019293 -0.000037089 5 1 -0.000001202 0.000001732 -0.000003257 6 1 0.000011023 0.000003270 -0.000030938 7 1 0.000011025 -0.000003251 -0.000030935 8 1 -0.000001200 -0.000001730 -0.000003252 9 6 -0.000029873 0.000011362 0.000136994 10 6 -0.000020445 0.000015379 0.000284098 11 1 -0.000007303 0.000002526 0.000056507 12 1 -0.000005451 -0.000032567 0.000017903 13 6 -0.000029872 -0.000011445 0.000136988 14 6 -0.000020444 -0.000015551 0.000284087 15 1 -0.000007301 -0.000002569 0.000056505 16 1 -0.000005454 0.000032557 0.000017930 17 16 0.000073917 -0.000000021 0.000041438 18 8 0.000433623 0.000000083 -0.000208871 19 8 -0.000380898 0.000000067 -0.000236388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433623 RMS 0.000115220 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 = 0.039267133 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 19.78225 # 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 -1.944777 -1.409128 -0.170897 2 6 0 -3.152737 -0.697864 -0.213994 3 6 0 -3.152767 0.697856 -0.213566 4 6 0 -1.944839 1.409147 -0.170035 5 1 0 -1.950219 -2.497531 -0.171002 6 1 0 -4.095721 -1.242474 -0.246589 7 1 0 -4.095775 1.242445 -0.245829 8 1 0 -1.950329 2.497549 -0.169474 9 6 0 -0.740980 0.709738 -0.123397 10 6 0 0.604299 1.348131 -0.053276 11 1 0 0.821486 1.943264 -0.964627 12 1 0 0.664598 2.086847 0.772624 13 6 0 -0.740948 -0.709695 -0.123831 14 6 0 0.604358 -1.348072 -0.054100 15 1 0 0.821572 -1.942638 -0.965815 16 1 0 0.664690 -2.087290 0.771348 17 16 0 1.746302 -0.000011 0.161313 18 8 0 2.236142 -0.000416 1.522026 19 8 0 2.701607 0.000342 -0.925052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402469 0.000000 3 C 2.429083 1.395720 0.000000 4 C 2.818275 2.429083 1.402469 0.000000 5 H 1.088416 2.164878 3.414445 3.906682 0.000000 6 H 2.158718 1.089441 2.157576 3.415150 2.486776 7 H 3.415150 2.157576 1.089441 2.158718 4.312357 8 H 3.906682 3.414445 2.164878 1.088416 4.995080 9 C 2.437412 2.793944 2.413502 1.393063 3.427987 10 C 3.756874 4.281033 3.816294 2.552540 4.618283 11 H 4.418230 4.830472 4.232000 2.927322 5.294606 12 H 4.463285 4.827015 4.180209 2.856054 5.361364 13 C 1.393063 2.413502 2.793944 2.437412 2.158916 14 C 2.552540 3.816294 4.281033 3.756874 2.803710 15 H 2.927322 4.232000 4.830472 4.418230 2.936402 16 H 2.856054 4.180209 4.827015 4.463285 2.809639 17 S 3.964850 4.962704 4.962704 3.964850 4.473512 18 O 4.725520 5.704402 5.704402 4.725520 5.160188 19 O 4.913679 5.938555 5.938555 4.913679 5.333615 6 7 8 9 10 6 H 0.000000 7 H 2.484919 0.000000 8 H 4.312357 2.486776 0.000000 9 C 3.883374 3.399032 2.158916 0.000000 10 C 5.370176 4.705204 2.803710 1.490717 0.000000 11 H 5.902832 5.018693 2.936403 2.161147 1.109917 12 H 5.897780 4.940791 2.809639 2.162159 1.109706 13 C 3.399032 3.883374 3.427987 1.419432 2.459536 14 C 4.705204 5.370176 4.618283 2.459536 2.696203 15 H 5.018693 5.902833 5.294606 3.191603 3.421856 16 H 4.940791 5.897780 5.361363 3.255739 3.533521 17 S 5.986595 5.986595 4.473512 2.602186 1.779805 18 O 6.690530 6.690529 5.160188 3.474908 2.638762 19 O 6.943239 6.943239 5.333615 3.605177 2.641066 11 12 13 14 15 11 H 0.000000 12 H 1.750221 0.000000 13 C 3.191603 3.255739 0.000000 14 C 3.421856 3.533521 1.490717 0.000000 15 H 3.885903 4.391305 2.161147 1.109917 0.000000 16 H 4.391305 4.174137 2.162159 1.109706 1.750221 17 S 2.428857 2.428736 2.602186 1.779805 2.428857 18 O 3.458697 2.718091 3.474908 2.638762 3.458697 19 O 2.703954 3.374169 3.605177 2.641066 2.703954 16 17 18 19 16 H 0.000000 17 S 2.428736 0.000000 18 O 2.718091 1.446195 0.000000 19 O 3.374169 1.446651 2.490953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259816 0.6771903 0.6013101 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0294539692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.101413024118 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 -0.000012606 0.000019099 -0.000033178 2 6 0.000009403 -0.000008504 -0.000198298 3 6 0.000009402 0.000008624 -0.000198313 4 6 -0.000012607 -0.000019079 -0.000033189 5 1 -0.000000952 0.000001715 -0.000002900 6 1 0.000011343 0.000003259 -0.000027501 7 1 0.000011342 -0.000003242 -0.000027507 8 1 -0.000000953 -0.000001713 -0.000002906 9 6 -0.000027364 0.000011566 0.000122145 10 6 -0.000016982 0.000013781 0.000254497 11 1 -0.000006976 0.000000246 0.000053112 12 1 -0.000004886 -0.000031328 0.000013595 13 6 -0.000027364 -0.000011643 0.000122138 14 6 -0.000016982 -0.000013939 0.000254489 15 1 -0.000006978 -0.000000271 0.000053112 16 1 -0.000004887 0.000031318 0.000013607 17 16 0.000067281 0.000000000 0.000037323 18 8 0.000381179 0.000000059 -0.000199215 19 8 -0.000350414 0.000000052 -0.000201010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381179 RMS 0.000103310 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 = 0.043979055 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 20.02654 # 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 -1.945263 -1.409092 -0.172534 2 6 0 -3.152902 -0.697869 -0.223776 3 6 0 -3.152933 0.697867 -0.223349 4 6 0 -1.945325 1.409111 -0.171673 5 1 0 -1.950677 -2.497497 -0.172725 6 1 0 -4.095639 -1.242477 -0.262892 7 1 0 -4.095694 1.242457 -0.262133 8 1 0 -1.950787 2.497516 -0.171198 9 6 0 -0.741741 0.709709 -0.117351 10 6 0 0.602992 1.348431 -0.040758 11 1 0 0.819979 1.952271 -0.946443 12 1 0 0.662114 2.079533 0.792040 13 6 0 -0.741710 -0.709670 -0.117785 14 6 0 0.603052 -1.348380 -0.041583 15 1 0 0.820065 -1.951655 -0.947637 16 1 0 0.662206 -2.079988 0.790767 17 16 0 1.746738 -0.000011 0.161856 18 8 0 2.251072 -0.000415 1.517310 19 8 0 2.690435 0.000345 -0.934607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402446 0.000000 3 C 2.429058 1.395736 0.000000 4 C 2.818203 2.429058 1.402446 0.000000 5 H 1.088419 2.164858 3.414430 3.906612 0.000000 6 H 2.158713 1.089440 2.157589 3.415127 2.486778 7 H 3.415127 2.157589 1.089440 2.158713 4.312348 8 H 3.906612 3.414430 2.164858 1.088419 4.995013 9 C 2.437381 2.793976 2.413550 1.393101 3.427939 10 C 3.756981 4.281073 3.816222 2.552400 4.618421 11 H 4.420889 4.830039 4.228525 2.922704 5.298642 12 H 4.460865 4.827027 4.182654 2.859536 5.357859 13 C 1.393101 2.413550 2.793976 2.437381 2.158923 14 C 2.552400 3.816222 4.281073 3.756981 2.803427 15 H 2.922704 4.228525 4.830039 4.420889 2.928386 16 H 2.859536 4.182654 4.827027 4.460866 2.815988 17 S 3.965879 4.964090 4.964090 3.965879 4.474401 18 O 4.738056 5.720206 5.720207 4.738056 5.171686 19 O 4.904789 5.927678 5.927678 4.904789 5.325373 6 7 8 9 10 6 H 0.000000 7 H 2.484934 0.000000 8 H 4.312348 2.486778 0.000000 9 C 3.883406 3.399085 2.158923 0.000000 10 C 5.370222 4.705092 2.803427 1.490684 0.000000 11 H 5.902284 5.013577 2.928386 2.161093 1.109942 12 H 5.897867 4.944563 2.815988 2.161994 1.109755 13 C 3.399085 3.883406 3.427939 1.419379 2.459662 14 C 4.705092 5.370222 4.618421 2.459662 2.696811 15 H 5.013577 5.902284 5.298642 3.195540 3.429304 16 H 4.944563 5.897868 5.357859 3.252407 3.528314 17 S 5.988113 5.988113 4.474401 2.602727 1.779748 18 O 6.707651 6.707651 5.171686 3.483292 2.638774 19 O 6.931565 6.931565 5.325373 3.598740 2.640780 11 12 13 14 15 11 H 0.000000 12 H 1.750269 0.000000 13 C 3.195540 3.252407 0.000000 14 C 3.429304 3.528314 1.490684 0.000000 15 H 3.903926 4.393393 2.161093 1.109942 0.000000 16 H 4.393393 4.159521 2.161994 1.109755 1.750269 17 S 2.428706 2.428589 2.602727 1.779748 2.428706 18 O 3.454141 2.716061 3.483291 2.638774 3.454141 19 O 2.703472 3.379114 3.598740 2.640780 2.703471 16 17 18 19 16 H 0.000000 17 S 2.428589 0.000000 18 O 2.716061 1.446239 0.000000 19 O 3.379114 1.446649 2.490971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262957 0.6768917 0.6010201 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0120990782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.101463379158 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 -0.000009820 0.000018902 -0.000029299 2 6 0.000012478 -0.000008435 -0.000174613 3 6 0.000012478 0.000008544 -0.000174590 4 6 -0.000009818 -0.000018885 -0.000029309 5 1 -0.000000735 0.000001699 -0.000002559 6 1 0.000011593 0.000003248 -0.000024120 7 1 0.000011595 -0.000003233 -0.000024118 8 1 -0.000000734 -0.000001698 -0.000002557 9 6 -0.000024991 0.000011749 0.000107519 10 6 -0.000013605 0.000012343 0.000225066 11 1 -0.000006664 -0.000002002 0.000049680 12 1 -0.000004329 -0.000030026 0.000009327 13 6 -0.000024989 -0.000011814 0.000107513 14 6 -0.000013603 -0.000012480 0.000225057 15 1 -0.000006663 0.000001964 0.000049680 16 1 -0.000004331 0.000030021 0.000009352 17 16 0.000061427 -0.000000019 0.000033288 18 8 0.000329849 0.000000075 -0.000188658 19 8 -0.000319139 0.000000047 -0.000166659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329849 RMS 0.000091585 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 = 0.049805492 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 20.27083 # 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 -1.945672 -1.409060 -0.174172 2 6 0 -3.152936 -0.697873 -0.233545 3 6 0 -3.152967 0.697877 -0.233118 4 6 0 -1.945734 1.409080 -0.173310 5 1 0 -1.951060 -2.497467 -0.174448 6 1 0 -4.095381 -1.242478 -0.279171 7 1 0 -4.095436 1.242469 -0.278410 8 1 0 -1.951170 2.497487 -0.172920 9 6 0 -0.742479 0.709684 -0.111312 10 6 0 0.601698 1.348696 -0.028221 11 1 0 0.818496 1.961203 -0.928138 12 1 0 0.659650 2.072091 0.811419 13 6 0 -0.742448 -0.709648 -0.111746 14 6 0 0.601758 -1.348652 -0.029045 15 1 0 0.818582 -1.960600 -0.929337 16 1 0 0.659741 -2.072558 0.810152 17 16 0 1.747116 -0.000011 0.162395 18 8 0 2.265890 -0.000413 1.512433 19 8 0 2.679089 0.000348 -0.944043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402426 0.000000 3 C 2.429036 1.395750 0.000000 4 C 2.818140 2.429036 1.402426 0.000000 5 H 1.088421 2.164841 3.414417 3.906551 0.000000 6 H 2.158709 1.089440 2.157601 3.415106 2.486780 7 H 3.415106 2.157601 1.089440 2.158709 4.312340 8 H 3.906551 3.414417 2.164841 1.088421 4.994954 9 C 2.437355 2.794004 2.413592 1.393134 3.427896 10 C 3.757075 4.281108 3.816158 2.552276 4.618542 11 H 4.423546 4.829640 4.225111 2.918145 5.302663 12 H 4.458420 4.827056 4.185161 2.863093 5.354307 13 C 1.393134 2.413592 2.794004 2.437355 2.158929 14 C 2.552276 3.816158 4.281108 3.757075 2.803176 15 H 2.918145 4.225111 4.829640 4.423547 2.920446 16 H 2.863093 4.185161 4.827056 4.458419 2.822458 17 S 3.966785 4.965309 4.965309 3.966785 4.475182 18 O 4.750388 5.735728 5.735728 4.750388 5.183003 19 O 4.895666 5.916488 5.916488 4.895666 5.316920 6 7 8 9 10 6 H 0.000000 7 H 2.484947 0.000000 8 H 4.312340 2.486780 0.000000 9 C 3.883435 3.399132 2.158929 0.000000 10 C 5.370262 4.704992 2.803176 1.490656 0.000000 11 H 5.901773 5.008538 2.920446 2.161053 1.109963 12 H 5.897973 4.948418 2.822458 2.161840 1.109799 13 C 3.399132 3.883435 3.427896 1.419332 2.459773 14 C 4.704992 5.370262 4.618542 2.459773 2.697348 15 H 5.008538 5.901773 5.302663 3.199451 3.436639 16 H 4.948418 5.897972 5.354307 3.249028 3.522955 17 S 5.989447 5.989447 4.475182 2.603203 1.779698 18 O 6.724459 6.724459 5.183003 3.491571 2.638796 19 O 6.919546 6.919546 5.316920 3.592175 2.640516 11 12 13 14 15 11 H 0.000000 12 H 1.750311 0.000000 13 C 3.199451 3.249028 0.000000 14 C 3.436639 3.522956 1.490656 0.000000 15 H 3.921803 4.395235 2.161053 1.109963 0.000000 16 H 4.395235 4.144649 2.161840 1.109799 1.750311 17 S 2.428572 2.428461 2.603203 1.779698 2.428572 18 O 3.449533 2.714166 3.491572 2.638796 3.449533 19 O 2.703149 3.384066 3.592175 2.640516 2.703149 16 17 18 19 16 H 0.000000 17 S 2.428461 0.000000 18 O 2.714167 1.446282 0.000000 19 O 3.384066 1.446644 2.490986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265704 0.6766292 0.6007653 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9968431037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.101507485479 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=1.33D-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 -0.000007391 0.000018730 -0.000025435 2 6 0.000014926 -0.000008368 -0.000151180 3 6 0.000014926 0.000008460 -0.000151190 4 6 -0.000007392 -0.000018714 -0.000025453 5 1 -0.000000544 0.000001686 -0.000002223 6 1 0.000011784 0.000003239 -0.000020770 7 1 0.000011782 -0.000003225 -0.000020775 8 1 -0.000000545 -0.000001685 -0.000002225 9 6 -0.000022754 0.000011930 0.000093100 10 6 -0.000010319 0.000011081 0.000195774 11 1 -0.000006354 -0.000004189 0.000046208 12 1 -0.000003785 -0.000028669 0.000005129 13 6 -0.000022755 -0.000011990 0.000093090 14 6 -0.000010321 -0.000011203 0.000195770 15 1 -0.000006356 0.000004168 0.000046210 16 1 -0.000003785 0.000028664 0.000005140 17 16 0.000056247 0.000000004 0.000029245 18 8 0.000279654 0.000000048 -0.000177070 19 8 -0.000287019 0.000000032 -0.000133345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287019 RMS 0.000080044 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 = 0.057202331 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 20.51512 # 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 -1.946004 -1.409032 -0.175808 2 6 0 -3.152839 -0.697876 -0.243301 3 6 0 -3.152870 0.697886 -0.242874 4 6 0 -1.946066 1.409053 -0.174947 5 1 0 -1.951369 -2.497441 -0.176168 6 1 0 -4.094948 -1.242479 -0.295423 7 1 0 -4.095003 1.242479 -0.294664 8 1 0 -1.951479 2.497462 -0.174641 9 6 0 -0.743195 0.709661 -0.105280 10 6 0 0.600417 1.348924 -0.015667 11 1 0 0.817035 1.970059 -0.909715 12 1 0 0.657207 2.064524 0.830759 13 6 0 -0.743163 -0.709629 -0.105714 14 6 0 0.600476 -1.348888 -0.016492 15 1 0 0.817122 -1.969466 -0.910921 16 1 0 0.657298 -2.065003 0.829495 17 16 0 1.747435 -0.000011 0.162928 18 8 0 2.280594 -0.000411 1.507396 19 8 0 2.667571 0.000350 -0.953361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402408 0.000000 3 C 2.429017 1.395762 0.000000 4 C 2.818085 2.429017 1.402408 0.000000 5 H 1.088422 2.164826 3.414406 3.906498 0.000000 6 H 2.158705 1.089439 2.157612 3.415089 2.486782 7 H 3.415089 2.157612 1.089439 2.158705 4.312332 8 H 3.906498 3.414406 2.164826 1.088422 4.994903 9 C 2.437332 2.794029 2.413629 1.393163 3.427859 10 C 3.757157 4.281138 3.816102 2.552168 4.618647 11 H 4.426201 4.829274 4.221759 2.913647 5.306666 12 H 4.455948 4.827102 4.187729 2.866726 5.350709 13 C 1.393163 2.413629 2.794029 2.437332 2.158933 14 C 2.552168 3.816102 4.281138 3.757157 2.802960 15 H 2.913647 4.221758 4.829274 4.426201 2.912586 16 H 2.866726 4.187729 4.827102 4.455949 2.829047 17 S 3.967566 4.966360 4.966360 3.967566 4.475857 18 O 4.762512 5.750964 5.750965 4.762512 5.194136 19 O 4.886310 5.904988 5.904988 4.886310 5.308257 6 7 8 9 10 6 H 0.000000 7 H 2.484959 0.000000 8 H 4.312332 2.486782 0.000000 9 C 3.883459 3.399173 2.158933 0.000000 10 C 5.370297 4.704906 2.802960 1.490631 0.000000 11 H 5.901299 5.003576 2.912586 2.161026 1.109980 12 H 5.898096 4.952356 2.829047 2.161700 1.109840 13 C 3.399173 3.883459 3.427859 1.419291 2.459870 14 C 4.704905 5.370297 4.618647 2.459870 2.697812 15 H 5.003576 5.901299 5.306666 3.203337 3.443857 16 H 4.952356 5.898096 5.350710 3.245604 3.517447 17 S 5.990597 5.990597 4.475857 2.603615 1.779656 18 O 6.740951 6.740951 5.194137 3.499746 2.638829 19 O 6.907183 6.907183 5.308257 3.585483 2.640274 11 12 13 14 15 11 H 0.000000 12 H 1.750348 0.000000 13 C 3.203337 3.245604 0.000000 14 C 3.443857 3.517447 1.490631 0.000000 15 H 3.939525 4.396827 2.161026 1.109980 0.000000 16 H 4.396828 4.129527 2.161700 1.109840 1.750348 17 S 2.428454 2.428353 2.603614 1.779656 2.428453 18 O 3.444878 2.712412 3.499746 2.638829 3.444878 19 O 2.702988 3.389020 3.585483 2.640274 2.702987 16 17 18 19 16 H 0.000000 17 S 2.428353 0.000000 18 O 2.712412 1.446323 0.000000 19 O 3.389020 1.446635 2.490999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268061 0.6764029 0.6005456 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9836797552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.101545398810 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 -0.000005357 0.000018580 -0.000021601 2 6 0.000016783 -0.000008328 -0.000128035 3 6 0.000016782 0.000008407 -0.000128015 4 6 -0.000005353 -0.000018567 -0.000021602 5 1 -0.000000386 0.000001674 -0.000001886 6 1 0.000011904 0.000003230 -0.000017468 7 1 0.000011905 -0.000003219 -0.000017468 8 1 -0.000000384 -0.000001673 -0.000001886 9 6 -0.000020633 0.000012067 0.000078836 10 6 -0.000007106 0.000009969 0.000166623 11 1 -0.000006061 -0.000006342 0.000042694 12 1 -0.000003247 -0.000027252 0.000000969 13 6 -0.000020632 -0.000012113 0.000078828 14 6 -0.000007104 -0.000010071 0.000166616 15 1 -0.000006060 0.000006307 0.000042698 16 1 -0.000003249 0.000027254 0.000000994 17 16 0.000051853 -0.000000019 0.000025361 18 8 0.000230449 0.000000066 -0.000164683 19 8 -0.000254104 0.000000029 -0.000100977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254104 RMS 0.000068713 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 = 0.066955253 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 20.75942 # 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 -1.846402 -1.414262 -0.077916 2 6 0 -2.896064 -0.725362 0.426344 3 6 0 -2.896105 0.724990 0.426795 4 6 0 -1.846505 1.414254 -0.077098 5 1 0 -1.828342 -2.504141 -0.078529 6 1 0 -3.763694 -1.231760 0.848163 7 1 0 -3.763738 1.231079 0.848978 8 1 0 -1.828498 2.504133 -0.077044 9 6 0 -0.697532 0.732923 -0.667011 10 6 0 0.429159 1.422245 -1.023240 11 1 0 1.142034 1.089844 -1.772291 12 1 0 0.543652 2.476191 -0.797762 13 6 0 -0.697416 -0.732513 -0.667334 14 6 0 0.429406 -1.421576 -1.023698 15 1 0 1.142435 -1.088900 -1.772472 16 1 0 0.543856 -2.475644 -0.798737 17 16 0 1.775551 0.000233 0.359206 18 8 0 1.377334 -0.000994 1.724162 19 8 0 3.084264 -0.000048 -0.202353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353016 0.000000 3 C 2.435777 1.450352 0.000000 4 C 2.828516 2.435771 1.353016 0.000000 5 H 1.090029 2.135178 3.438424 3.918437 0.000000 6 H 2.137040 1.089566 2.181544 3.396044 2.494654 7 H 3.396047 2.181545 1.089565 2.137043 4.307888 8 H 3.918436 3.438420 2.135179 1.090028 5.008275 9 C 2.505462 2.855795 2.455647 1.460257 3.479027 10 C 3.757338 4.215521 3.694069 2.464528 4.626586 11 H 4.251141 4.943197 4.612555 3.451128 4.960715 12 H 4.622354 4.855926 4.049466 2.712917 5.563035 13 C 1.460262 2.455654 2.855813 2.505473 2.182739 14 C 2.464520 3.694061 4.215530 3.757360 2.676325 15 H 3.451163 4.612637 4.943357 4.251333 3.701062 16 H 2.712831 4.049366 4.855854 4.622326 2.479281 17 S 3.912853 4.728106 4.728024 3.912686 4.410391 18 O 3.954400 4.524486 4.524654 3.954820 4.448797 19 O 5.130979 6.056869 6.056923 5.131123 5.515388 6 7 8 9 10 6 H 0.000000 7 H 2.462839 0.000000 8 H 4.307887 2.494662 0.000000 9 C 3.944248 3.456588 2.182735 0.000000 10 C 5.303387 4.595882 2.676338 1.368026 0.000000 11 H 6.026839 5.563955 3.701099 2.175554 1.086167 12 H 5.917027 4.776575 2.479377 2.143972 1.083860 13 C 3.456594 3.944265 3.479033 1.465437 2.457402 14 C 4.595866 5.303390 4.626605 2.457454 2.843820 15 H 5.564013 6.027008 4.960928 2.815415 2.715871 16 H 4.776455 5.916936 5.563011 3.442862 3.906033 17 S 5.695623 5.695488 4.410102 2.775985 2.397091 18 O 5.358389 5.358598 4.449422 3.249832 3.236180 19 O 7.036706 7.036767 5.515601 3.880094 3.121915 11 12 13 14 15 11 H 0.000000 12 H 1.797144 0.000000 13 C 2.815225 3.442825 0.000000 14 C 2.715779 3.905981 1.368038 0.000000 15 H 2.178744 3.744125 2.175635 1.086161 0.000000 16 H 3.744105 4.951835 2.143951 1.083866 1.797085 17 S 2.476262 2.997752 2.776017 2.397096 2.476105 18 O 3.670214 3.632020 3.249455 3.235328 3.669491 19 O 2.724853 3.597357 3.879924 3.121477 2.724256 16 17 18 19 16 H 0.000000 17 S 2.997978 0.000000 18 O 3.630922 1.421859 0.000000 19 O 3.596932 1.424106 2.573921 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9900202 0.6992245 0.6531395 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4168345174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.014225 0.000007 -0.026968 Rot= 0.999997 0.000012 -0.002401 0.000002 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) = 0.376919059403E-02 A.U. after 20 cycles NFock= 19 Conv=0.80D-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=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.64D-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=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.72D-08 Max=8.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.14D-09 Max=2.73D-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 0.000008589 -0.000132650 0.000084155 2 6 -0.000055862 0.000024015 0.000113673 3 6 -0.000055819 -0.000023390 0.000113704 4 6 0.000008083 0.000132569 0.000083605 5 1 -0.000014715 -0.000010139 0.000024838 6 1 -0.000000429 0.000008891 0.000014163 7 1 -0.000000196 -0.000009065 0.000013673 8 1 -0.000015460 0.000010277 0.000024055 9 6 -0.000162453 0.000128677 -0.000145632 10 6 -0.001469064 0.001540288 -0.002353073 11 1 -0.000084631 0.000108247 0.000233699 12 1 -0.000260224 0.000147999 -0.000380470 13 6 -0.000154438 -0.000136924 -0.000151825 14 6 -0.001481704 -0.001531610 -0.002359071 15 1 -0.000091311 -0.000104992 0.000230642 16 1 -0.000256252 -0.000144471 -0.000374631 17 16 0.003899061 -0.000028499 0.004245842 18 8 -0.000245957 0.000011546 0.000984460 19 8 0.000432781 0.000009231 -0.000401807 ------------------------------------------------------------------- Cartesian Forces: Max 0.004245842 RMS 0.000987692 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 = 0.000004565 at pt 19 Maximum DWI gradient std dev = 0.053838516 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.24423 # 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 -1.847394 -1.414802 -0.076874 2 6 0 -2.895877 -0.726143 0.426801 3 6 0 -2.895918 0.725771 0.427245 4 6 0 -1.847502 1.414792 -0.076076 5 1 0 -1.829197 -2.504776 -0.077098 6 1 0 -3.763919 -1.231413 0.849160 7 1 0 -3.763963 1.230734 0.849961 8 1 0 -1.829372 2.504766 -0.075657 9 6 0 -0.696214 0.735076 -0.668599 10 6 0 0.417671 1.430544 -1.036265 11 1 0 1.147451 1.089224 -1.764066 12 1 0 0.527140 2.487005 -0.820945 13 6 0 -0.696110 -0.734668 -0.668926 14 6 0 0.417911 -1.429836 -1.036762 15 1 0 1.147687 -1.088189 -1.764405 16 1 0 0.527483 -2.486369 -0.821842 17 16 0 1.784044 0.000163 0.368477 18 8 0 1.376363 -0.000936 1.728651 19 8 0 3.086282 -0.000002 -0.204056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351760 0.000000 3 C 2.436307 1.451914 0.000000 4 C 2.829594 2.436304 1.351760 0.000000 5 H 1.090126 2.134305 3.439287 3.919611 0.000000 6 H 2.136408 1.089579 2.182202 3.395749 2.494506 7 H 3.395751 2.182202 1.089577 2.136409 4.307760 8 H 3.919610 3.439283 2.134303 1.090125 5.009542 9 C 2.509448 2.858947 2.457571 1.462382 3.482838 10 C 3.761243 4.215621 3.690317 2.460329 4.631972 11 H 4.252748 4.944083 4.613326 3.453266 4.962170 12 H 4.627759 4.857801 4.046881 2.709870 5.569875 13 C 1.462382 2.457572 2.858956 2.509452 2.183444 14 C 2.460329 3.690310 4.215616 3.761239 2.669446 15 H 3.453252 4.613336 4.944140 4.252825 3.703453 16 H 2.709847 4.046838 4.857750 4.627718 2.471623 17 S 3.922730 4.736305 4.736243 3.922617 4.419136 18 O 3.956204 4.524685 4.524837 3.956593 4.450344 19 O 5.134101 6.059000 6.059043 5.134223 5.518328 6 7 8 9 10 6 H 0.000000 7 H 2.462147 0.000000 8 H 4.307759 2.494507 0.000000 9 C 3.947338 3.458726 2.183445 0.000000 10 C 5.303445 4.591714 2.669443 1.363670 0.000000 11 H 6.027923 5.565532 3.703507 2.173608 1.085713 12 H 5.918536 4.773228 2.471624 2.142210 1.083723 13 C 3.458726 3.947346 3.482841 1.469744 2.462436 14 C 4.591707 5.303436 4.631965 2.462451 2.860380 15 H 5.565528 6.027986 4.962265 2.815148 2.721604 16 H 4.773184 5.918470 5.569828 3.449438 3.924314 17 S 5.703308 5.703202 4.418944 2.786989 2.426162 18 O 5.358178 5.358364 4.450933 3.253321 3.257758 19 O 7.039239 7.039284 5.518515 3.881162 3.140146 11 12 13 14 15 11 H 0.000000 12 H 1.796679 0.000000 13 C 2.815073 3.449439 0.000000 14 C 2.721556 3.924303 1.363674 0.000000 15 H 2.177413 3.749294 2.173624 1.085707 0.000000 16 H 3.749268 4.973374 2.142199 1.083724 1.796659 17 S 2.477710 3.029672 2.786996 2.426090 2.477629 18 O 3.666050 3.662167 3.252981 3.256977 3.665494 19 O 2.716452 3.621458 3.881022 3.139750 2.716061 16 17 18 19 16 H 0.000000 17 S 3.029628 0.000000 18 O 3.661009 1.419957 0.000000 19 O 3.620930 1.422539 2.580538 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9746190 0.6971958 0.6516622 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1089466512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000256 0.000002 -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) = 0.318261565081E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-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= 39 RMS=5.14D-08 Max=6.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.37D-09 Max=2.94D-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 -0.000140638 -0.000160337 0.000196849 2 6 -0.000023679 -0.000083825 0.000165179 3 6 -0.000023838 0.000083757 0.000163941 4 6 -0.000141379 0.000160175 0.000194266 5 1 -0.000020703 -0.000013905 0.000036040 6 1 -0.000002348 0.000010727 0.000024943 7 1 -0.000002337 -0.000010714 0.000024773 8 1 -0.000020855 0.000013895 0.000035701 9 6 0.000052570 0.000358264 -0.000337824 10 6 -0.002753099 0.002283652 -0.003672695 11 1 -0.000011557 0.000082264 0.000245527 12 1 -0.000407878 0.000216832 -0.000587006 13 6 0.000052121 -0.000357478 -0.000337927 14 6 -0.002753981 -0.002279448 -0.003676432 15 1 -0.000010763 -0.000081086 0.000243693 16 1 -0.000407357 -0.000217218 -0.000587232 17 16 0.006241815 -0.000018334 0.006823650 18 8 -0.000336865 0.000006910 0.001652402 19 8 0.000710772 0.000005870 -0.000607849 ------------------------------------------------------------------- Cartesian Forces: Max 0.006823650 RMS 0.001588349 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 = 0.000003102 at pt 14 Maximum DWI gradient std dev = 0.030273443 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 = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 0.48844 # 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 -1.848312 -1.415250 -0.075984 2 6 0 -2.895773 -0.726770 0.427340 3 6 0 -2.895815 0.726398 0.427780 4 6 0 -1.848423 1.415239 -0.075193 5 1 0 -1.829992 -2.505301 -0.075632 6 1 0 -3.764051 -1.231097 0.850352 7 1 0 -3.764097 1.230419 0.851146 8 1 0 -1.830174 2.505291 -0.074203 9 6 0 -0.695249 0.736896 -0.670103 10 6 0 0.406518 1.438453 -1.049469 11 1 0 1.151512 1.089513 -1.757388 12 1 0 0.509716 2.497642 -0.845485 13 6 0 -0.695146 -0.736485 -0.670430 14 6 0 0.406759 -1.437734 -1.049980 15 1 0 1.151738 -1.088457 -1.757746 16 1 0 0.510072 -2.496993 -0.846404 17 16 0 1.792617 0.000144 0.377886 18 8 0 1.375521 -0.000922 1.733340 19 8 0 3.088299 0.000010 -0.205690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350746 0.000000 3 C 2.436739 1.453168 0.000000 4 C 2.830489 2.436736 1.350746 0.000000 5 H 1.090205 2.133552 3.439954 3.920583 0.000000 6 H 2.135899 1.089583 2.182702 3.395491 2.494319 7 H 3.395492 2.182702 1.089582 2.135900 4.307584 8 H 3.920583 3.439951 2.133550 1.090205 5.010592 9 C 2.512819 2.861643 2.459257 1.464199 3.486097 10 C 3.765043 4.215955 3.687098 2.456524 4.637190 11 H 4.254398 4.944940 4.613856 3.454777 4.963905 12 H 4.632834 4.859452 4.044274 2.706615 5.576410 13 C 1.464199 2.459258 2.861649 2.512822 2.184117 14 C 2.456526 3.687094 4.215950 3.765038 2.663101 15 H 3.454767 4.613866 4.944988 4.254462 3.705087 16 H 2.706601 4.044241 4.859409 4.632798 2.463748 17 S 3.932646 4.744666 4.744611 3.932550 4.427892 18 O 3.958165 4.525090 4.525239 3.958550 4.451921 19 O 5.137111 6.061192 6.061232 5.137229 5.521148 6 7 8 9 10 6 H 0.000000 7 H 2.461516 0.000000 8 H 4.307583 2.494319 0.000000 9 C 3.949977 3.460577 2.184118 0.000000 10 C 5.303721 4.587989 2.663095 1.360144 0.000000 11 H 6.028955 5.566643 3.705130 2.171878 1.085322 12 H 5.919835 4.769685 2.463741 2.140778 1.083578 13 C 3.460577 3.949983 3.486099 1.473381 2.467325 14 C 4.587986 5.303712 4.637182 2.467335 2.876187 15 H 5.566642 6.029008 4.963984 2.815358 2.728055 16 H 4.769653 5.919779 5.576368 3.455707 3.942042 17 S 5.711019 5.710922 4.427726 2.798314 2.455065 18 O 5.358003 5.358184 4.452504 3.257146 3.279450 19 O 7.041700 7.041742 5.521331 3.882514 3.158010 11 12 13 14 15 11 H 0.000000 12 H 1.796189 0.000000 13 C 2.815296 3.455708 0.000000 14 C 2.728014 3.942031 1.360148 0.000000 15 H 2.177970 3.755598 2.171894 1.085321 0.000000 16 H 3.755578 4.994635 2.140772 1.083580 1.796178 17 S 2.481357 3.062673 2.798313 2.454974 2.481270 18 O 3.663934 3.693613 3.256812 3.278689 3.663399 19 O 2.710337 3.646449 3.882379 3.157624 2.709964 16 17 18 19 16 H 0.000000 17 S 3.062597 0.000000 18 O 3.692485 1.418178 0.000000 19 O 3.645928 1.421039 2.587170 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9593938 0.6950879 0.6501915 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7970336041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = 0.238241454451E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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= 39 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=3.46D-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 -0.000207735 -0.000147357 0.000222226 2 6 -0.000027095 -0.000103892 0.000217624 3 6 -0.000027478 0.000103802 0.000216414 4 6 -0.000208670 0.000147410 0.000220152 5 1 -0.000022844 -0.000012961 0.000043268 6 1 -0.000000686 0.000010509 0.000036651 7 1 -0.000000746 -0.000010515 0.000036457 8 1 -0.000023008 0.000012956 0.000042955 9 6 0.000080811 0.000411924 -0.000429961 10 6 -0.003401216 0.002601568 -0.004497206 11 1 -0.000007501 0.000089819 0.000218143 12 1 -0.000514542 0.000253091 -0.000738963 13 6 0.000080529 -0.000411300 -0.000430411 14 6 -0.003401098 -0.002598261 -0.004501457 15 1 -0.000007730 -0.000089415 0.000217692 16 1 -0.000514285 -0.000252679 -0.000739532 17 16 0.007664369 -0.000013787 0.008435236 18 8 -0.000336077 0.000004729 0.002128375 19 8 0.000875003 0.000004360 -0.000697661 ------------------------------------------------------------------- Cartesian Forces: Max 0.008435236 RMS 0.001946074 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 = 0.000002225 at pt 67 Maximum DWI gradient std dev = 0.016392079 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 0.73268 # 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 -1.849175 -1.415586 -0.075233 2 6 0 -2.895748 -0.727259 0.427974 3 6 0 -2.895791 0.726887 0.428411 4 6 0 -1.849288 1.415575 -0.074448 5 1 0 -1.830727 -2.505699 -0.074154 6 1 0 -3.764079 -1.230828 0.851772 7 1 0 -3.764128 1.230149 0.852559 8 1 0 -1.830915 2.505688 -0.072735 9 6 0 -0.694617 0.738399 -0.671560 10 6 0 0.395678 1.445853 -1.062878 11 1 0 1.154166 1.090526 -1.752441 12 1 0 0.491518 2.507911 -0.871318 13 6 0 -0.694515 -0.737987 -0.671889 14 6 0 0.395919 -1.445125 -1.063402 15 1 0 1.154385 -1.089456 -1.752811 16 1 0 0.491881 -2.507249 -0.872257 17 16 0 1.801256 0.000131 0.387440 18 8 0 1.374871 -0.000914 1.738277 19 8 0 3.090316 0.000018 -0.207208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349936 0.000000 3 C 2.437058 1.454146 0.000000 4 C 2.831161 2.437057 1.349936 0.000000 5 H 1.090269 2.132897 3.440428 3.921318 0.000000 6 H 2.135493 1.089580 2.183072 3.395255 2.494090 7 H 3.395255 2.183072 1.089579 2.135494 4.307365 8 H 3.921317 3.440425 2.132895 1.090269 5.011387 9 C 2.515604 2.863932 2.460739 1.465734 3.488813 10 C 3.768638 4.216460 3.684376 2.453117 4.642113 11 H 4.256016 4.945741 4.614163 3.455728 4.965790 12 H 4.637502 4.860870 4.041684 2.703253 5.582525 13 C 1.465734 2.460740 2.863937 2.515605 2.184736 14 C 2.453119 3.684373 4.216456 3.768633 2.657326 15 H 3.455720 4.614173 4.945782 4.256071 3.706013 16 H 2.703242 4.041658 4.860833 4.637470 2.455907 17 S 3.942583 4.753166 4.753115 3.942498 4.436615 18 O 3.960377 4.525777 4.525925 3.960759 4.453618 19 O 5.140031 6.063444 6.063483 5.140148 5.523856 6 7 8 9 10 6 H 0.000000 7 H 2.460977 0.000000 8 H 4.307364 2.494089 0.000000 9 C 3.952213 3.462175 2.184736 0.000000 10 C 5.304157 4.584693 2.657320 1.357337 0.000000 11 H 6.029904 5.567327 3.706049 2.170321 1.084923 12 H 5.920922 4.766021 2.455898 2.139625 1.083443 13 C 3.462175 3.952218 3.488813 1.476386 2.471953 14 C 4.584691 5.304148 4.642105 2.471960 2.890978 15 H 5.567327 6.029949 4.965857 2.815842 2.734855 16 H 4.765996 5.920874 5.582487 3.461545 3.958865 17 S 5.718725 5.718634 4.436467 2.809965 2.483784 18 O 5.357928 5.358108 4.454198 3.261392 3.301276 19 O 7.044086 7.044127 5.524036 3.884141 3.175482 11 12 13 14 15 11 H 0.000000 12 H 1.795678 0.000000 13 C 2.815790 3.461546 0.000000 14 C 2.734820 3.958855 1.357340 0.000000 15 H 2.179982 3.762641 2.170335 1.084923 0.000000 16 H 3.762623 5.015161 2.139620 1.083445 1.795669 17 S 2.487323 3.096586 2.809959 2.483682 2.487231 18 O 3.664023 3.726191 3.261064 3.300530 3.663500 19 O 2.706591 3.672100 3.884010 3.175104 2.706229 16 17 18 19 16 H 0.000000 17 S 3.096491 0.000000 18 O 3.725088 1.416533 0.000000 19 O 3.671587 1.419606 2.593774 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9443815 0.6928933 0.6487372 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4823734008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = 0.146463887631E-02 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.33D-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= 41 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 -0.000240867 -0.000114009 0.000212409 2 6 -0.000039348 -0.000096565 0.000265124 3 6 -0.000039839 0.000096462 0.000263933 4 6 -0.000241779 0.000114099 0.000210620 5 1 -0.000022550 -0.000010067 0.000046371 6 1 0.000001841 0.000009257 0.000046836 7 1 0.000001757 -0.000009277 0.000046627 8 1 -0.000022703 0.000010063 0.000046088 9 6 0.000048557 0.000397208 -0.000487720 10 6 -0.003696111 0.002621903 -0.004946181 11 1 -0.000020836 0.000096696 0.000166689 12 1 -0.000577120 0.000255291 -0.000831804 13 6 0.000048354 -0.000396583 -0.000488273 14 6 -0.003696109 -0.002619062 -0.004950232 15 1 -0.000020979 -0.000096389 0.000166389 16 1 -0.000576959 -0.000254904 -0.000832358 17 16 0.008396374 -0.000010547 0.009316155 18 8 -0.000257003 0.000003170 0.002441468 19 8 0.000955318 0.000003253 -0.000692141 ------------------------------------------------------------------- Cartesian Forces: Max 0.009316155 RMS 0.002128297 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 = 0.011100161 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.97693 # 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 -1.850004 -1.415814 -0.074600 2 6 0 -2.895787 -0.727640 0.428710 3 6 0 -2.895832 0.727268 0.429144 4 6 0 -1.850120 1.415804 -0.073819 5 1 0 -1.831407 -2.505976 -0.072688 6 1 0 -3.764009 -1.230607 0.853420 7 1 0 -3.764061 1.229928 0.854201 8 1 0 -1.831599 2.505965 -0.071278 9 6 0 -0.694289 0.739637 -0.673036 10 6 0 0.385087 1.452668 -1.076496 11 1 0 1.155556 1.091977 -1.749167 12 1 0 0.472813 2.517597 -0.898158 13 6 0 -0.694188 -0.739222 -0.673367 14 6 0 0.385328 -1.451933 -1.077030 15 1 0 1.155771 -1.090897 -1.749545 16 1 0 0.473180 -2.516924 -0.899114 17 16 0 1.809933 0.000121 0.397124 18 8 0 1.374476 -0.000908 1.743464 19 8 0 3.092330 0.000024 -0.208565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349284 0.000000 3 C 2.437276 1.454908 0.000000 4 C 2.831619 2.437275 1.349284 0.000000 5 H 1.090322 2.132319 3.440741 3.921825 0.000000 6 H 2.135168 1.089571 2.183350 3.395031 2.493831 7 H 3.395031 2.183349 1.089570 2.135168 4.307116 8 H 3.921824 3.440739 2.132317 1.090321 5.011941 9 C 2.517890 2.865892 2.462061 1.467040 3.491053 10 C 3.771951 4.217051 3.682062 2.450075 4.646648 11 H 4.257532 4.946467 4.614303 3.456261 4.967675 12 H 4.641708 4.862058 4.039155 2.699907 5.588122 13 C 1.467040 2.462061 2.865896 2.517891 2.185291 14 C 2.450077 3.682061 4.217047 3.771946 2.652098 15 H 3.456255 4.614312 4.946503 4.257580 3.706418 16 H 2.699898 4.039133 4.862025 4.641679 2.448309 17 S 3.952536 4.761769 4.761722 3.952459 4.445290 18 O 3.962901 4.526794 4.526942 3.963283 4.455497 19 O 5.142879 6.065737 6.065776 5.142995 5.526453 6 7 8 9 10 6 H 0.000000 7 H 2.460535 0.000000 8 H 4.307116 2.493831 0.000000 9 C 3.954126 3.463573 2.185292 0.000000 10 C 5.304671 4.581772 2.652092 1.355082 0.000000 11 H 6.030753 5.567691 3.706449 2.168900 1.084531 12 H 5.921800 4.762348 2.448301 2.138680 1.083316 13 C 3.463573 3.954129 3.491054 1.478859 2.476233 14 C 4.581771 5.304664 4.646640 2.476240 2.904601 15 H 5.567692 6.030794 4.967734 2.816460 2.741655 16 H 4.762327 5.921759 5.588089 3.466884 3.974530 17 S 5.726407 5.726321 4.445156 2.821924 2.512297 18 O 5.358019 5.358200 4.456076 3.266140 3.323244 19 O 7.046393 7.046434 5.526632 3.886032 3.192592 11 12 13 14 15 11 H 0.000000 12 H 1.795201 0.000000 13 C 2.816414 3.466885 0.000000 14 C 2.741623 3.974521 1.355085 0.000000 15 H 2.182874 3.769950 2.168913 1.084531 0.000000 16 H 3.769933 5.034522 2.138676 1.083318 1.795193 17 S 2.495380 3.131027 2.821915 2.512189 2.495283 18 O 3.666169 3.759526 3.265815 3.322511 3.665654 19 O 2.704979 3.698051 3.885903 3.192221 2.704623 16 17 18 19 16 H 0.000000 17 S 3.130921 0.000000 18 O 3.758443 1.415011 0.000000 19 O 3.697545 1.418238 2.600277 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9296171 0.6906147 0.6473057 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1667183740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = 0.495854980841E-03 A.U. after 14 cycles NFock= 13 Conv=0.82D-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= 40 RMS=6.27D-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 -0.000254686 -0.000074756 0.000186561 2 6 -0.000052616 -0.000078921 0.000307146 3 6 -0.000053149 0.000078806 0.000305975 4 6 -0.000255528 0.000074856 0.000184982 5 1 -0.000021069 -0.000006575 0.000046398 6 1 0.000004610 0.000007565 0.000055263 7 1 0.000004516 -0.000007591 0.000055046 8 1 -0.000021209 0.000006571 0.000046137 9 6 -0.000017022 0.000350279 -0.000533432 10 6 -0.003761696 0.002452554 -0.005133841 11 1 -0.000042264 0.000097626 0.000107561 12 1 -0.000601885 0.000234809 -0.000875350 13 6 -0.000017189 -0.000349698 -0.000534020 14 6 -0.003761768 -0.002449991 -0.005137612 15 1 -0.000042370 -0.000097389 0.000107342 16 1 -0.000601778 -0.000234433 -0.000875865 17 16 0.008637334 -0.000008108 0.009673917 18 8 -0.000121012 0.000002011 0.002631968 19 8 0.000978782 0.000002385 -0.000618178 ------------------------------------------------------------------- Cartesian Forces: Max 0.009673917 RMS 0.002189277 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 = 0.008588146 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.22119 # 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 -1.850817 -1.415946 -0.074068 2 6 0 -2.895876 -0.727937 0.429556 3 6 0 -2.895922 0.727564 0.429987 4 6 0 -1.850935 1.415936 -0.073291 5 1 0 -1.832037 -2.506145 -0.071253 6 1 0 -3.763844 -1.230433 0.855306 7 1 0 -3.763899 1.229753 0.856080 8 1 0 -1.832233 2.506134 -0.069851 9 6 0 -0.694259 0.740650 -0.674594 10 6 0 0.374701 1.458836 -1.090331 11 1 0 1.155787 1.093597 -1.747513 12 1 0 0.453877 2.526520 -0.925729 13 6 0 -0.694158 -0.740234 -0.674927 14 6 0 0.374941 -1.458095 -1.090875 15 1 0 1.156000 -1.092509 -1.747897 16 1 0 0.454247 -2.525837 -0.926701 17 16 0 1.818628 0.000114 0.406927 18 8 0 1.374399 -0.000905 1.748914 19 8 0 3.094340 0.000028 -0.209716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348756 0.000000 3 C 2.437407 1.455501 0.000000 4 C 2.831882 2.437406 1.348756 0.000000 5 H 1.090365 2.131804 3.440926 3.922127 0.000000 6 H 2.134906 1.089556 2.183560 3.394816 2.493558 7 H 3.394816 2.183560 1.089556 2.134906 4.306852 8 H 3.922126 3.440924 2.131803 1.090364 5.012279 9 C 2.519754 2.867580 2.463248 1.468154 3.492883 10 C 3.774930 4.217666 3.680095 2.447379 4.650730 11 H 4.258860 4.947079 4.614307 3.456486 4.969415 12 H 4.645425 4.863037 4.036751 2.696703 5.593143 13 C 1.468154 2.463249 2.867582 2.519755 2.185779 14 C 2.447381 3.680094 4.217663 3.774925 2.647412 15 H 3.456481 4.614316 4.947112 4.258903 3.706463 16 H 2.696694 4.036732 4.863009 4.645401 2.441162 17 S 3.962500 4.770442 4.770398 3.962430 4.453913 18 O 3.965806 4.528192 4.528341 3.966188 4.457629 19 O 5.145674 6.068055 6.068095 5.145790 5.528948 6 7 8 9 10 6 H 0.000000 7 H 2.460186 0.000000 8 H 4.306851 2.493558 0.000000 9 C 3.955769 3.464805 2.185780 0.000000 10 C 5.305207 4.579192 2.647408 1.353257 0.000000 11 H 6.031463 5.567813 3.706491 2.167578 1.084151 12 H 5.922495 4.758789 2.441155 2.137900 1.083195 13 C 3.464805 3.955772 3.492883 1.480883 2.480107 14 C 4.579192 5.305201 4.650723 2.480113 2.916932 15 H 5.567814 6.031500 4.969467 2.817074 2.748124 16 H 4.758772 5.922459 5.593113 3.471680 3.988825 17 S 5.734045 5.733965 4.453789 2.834199 2.540586 18 O 5.358340 5.358524 4.458210 3.271489 3.345378 19 O 7.048617 7.048659 5.529128 3.888202 3.209368 11 12 13 14 15 11 H 0.000000 12 H 1.794791 0.000000 13 C 2.817033 3.471681 0.000000 14 C 2.748095 3.988817 1.353260 0.000000 15 H 2.186106 3.777077 2.167591 1.084151 0.000000 16 H 3.777062 5.052357 2.137897 1.083197 1.794784 17 S 2.505330 3.165635 2.834187 2.540476 2.505229 18 O 3.670249 3.793277 3.271168 3.344655 3.669739 19 O 2.705310 3.723961 3.888076 3.209002 2.704959 16 17 18 19 16 H 0.000000 17 S 3.165522 0.000000 18 O 3.792213 1.413601 0.000000 19 O 3.723461 1.416931 2.606613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9151170 0.6882518 0.6459006 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8511807677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.478486389682E-03 A.U. after 14 cycles NFock= 13 Conv=0.82D-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= 40 RMS=6.24D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.68D-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 -0.000258683 -0.000038617 0.000155171 2 6 -0.000062383 -0.000059910 0.000343747 3 6 -0.000062917 0.000059782 0.000342609 4 6 -0.000259443 0.000038713 0.000153749 5 1 -0.000019121 -0.000003318 0.000044353 6 1 0.000007366 0.000005818 0.000062115 7 1 0.000007265 -0.000005847 0.000061899 8 1 -0.000019248 0.000003311 0.000044112 9 6 -0.000099436 0.000293670 -0.000579611 10 6 -0.003681418 0.002170170 -0.005138085 11 1 -0.000065012 0.000090682 0.000048842 12 1 -0.000596279 0.000200628 -0.000879387 13 6 -0.000099577 -0.000293123 -0.000580191 14 6 -0.003681551 -0.002167807 -0.005141527 15 1 -0.000065084 -0.000090478 0.000048672 16 1 -0.000596210 -0.000200272 -0.000879849 17 16 0.008532949 -0.000006211 0.009660256 18 8 0.000053425 0.000001130 0.002731026 19 8 0.000965357 0.000001679 -0.000497901 ------------------------------------------------------------------- Cartesian Forces: Max 0.009660256 RMS 0.002167564 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= -0.0001848587 Current lowest Hessian eigenvalue = 0.0000547743 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 = 0.007308565 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.46544 # 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 -1.851632 -1.415997 -0.073625 2 6 0 -2.896001 -0.728168 0.430527 3 6 0 -2.896048 0.727795 0.430955 4 6 0 -1.851752 1.415987 -0.072852 5 1 0 -1.832626 -2.506224 -0.069861 6 1 0 -3.763579 -1.230301 0.857449 7 1 0 -3.763638 1.229620 0.858215 8 1 0 -1.832826 2.506213 -0.068467 9 6 0 -0.694540 0.741475 -0.676306 10 6 0 0.364489 1.464305 -1.104392 11 1 0 1.154938 1.095137 -1.747435 12 1 0 0.434983 2.534536 -0.953763 13 6 0 -0.694439 -0.741057 -0.676640 14 6 0 0.364729 -1.463558 -1.104945 15 1 0 1.155149 -1.094041 -1.747825 16 1 0 0.435356 -2.533843 -0.954751 17 16 0 1.827314 0.000109 0.416838 18 8 0 1.374709 -0.000904 1.754640 19 8 0 3.096351 0.000031 -0.210618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348326 0.000000 3 C 2.437468 1.455963 0.000000 4 C 2.831984 2.437467 1.348326 0.000000 5 H 1.090399 2.131346 3.441012 3.922259 0.000000 6 H 2.134695 1.089538 2.183724 3.394611 2.493284 7 H 3.394611 2.183723 1.089537 2.134696 4.306584 8 H 3.922258 3.441011 2.131345 1.090399 5.012437 9 C 2.521263 2.869034 2.464316 1.469103 3.494361 10 C 3.777540 4.218258 3.678428 2.445022 4.654317 11 H 4.259917 4.947531 4.614197 3.456495 4.970874 12 H 4.648651 4.863841 4.034542 2.693755 5.597553 13 C 1.469103 2.464317 2.869037 2.521264 2.186198 14 C 2.445023 3.678427 4.218256 3.777536 2.643278 15 H 3.456491 4.614206 4.947562 4.259956 3.706295 16 H 2.693747 4.034525 4.863817 4.648630 2.434652 17 S 3.972474 4.779150 4.779109 3.972409 4.462482 18 O 3.969171 4.530028 4.530178 3.969553 4.460093 19 O 5.148440 6.070389 6.070429 5.148557 5.531360 6 7 8 9 10 6 H 0.000000 7 H 2.459922 0.000000 8 H 4.306584 2.493283 0.000000 9 C 3.957184 3.465891 2.186199 0.000000 10 C 5.305720 4.576934 2.643275 1.351770 0.000000 11 H 6.031989 5.567754 3.706320 2.166325 1.083790 12 H 5.923041 4.755469 2.434648 2.137258 1.083076 13 C 3.465892 3.957187 3.494361 1.482532 2.483530 14 C 4.576934 5.305715 4.654311 2.483535 2.927862 15 H 5.567756 6.032024 4.970922 2.817555 2.753958 16 H 4.755454 5.923010 5.597527 3.475903 4.001575 17 S 5.741615 5.741538 4.462366 2.846811 2.568632 18 O 5.358953 5.359139 4.460677 3.277562 3.367706 19 O 7.050754 7.050797 5.531541 3.890689 3.225834 11 12 13 14 15 11 H 0.000000 12 H 1.794470 0.000000 13 C 2.817518 3.475903 0.000000 14 C 2.753932 4.001568 1.351773 0.000000 15 H 2.189178 3.783615 2.166336 1.083790 0.000000 16 H 3.783601 5.068379 2.137256 1.083077 1.794463 17 S 2.516994 3.200071 2.846799 2.568520 2.516890 18 O 3.676158 3.827138 3.277244 3.366993 3.675652 19 O 2.707425 3.749515 3.890563 3.225472 2.707076 16 17 18 19 16 H 0.000000 17 S 3.199955 0.000000 18 O 3.826090 1.412291 0.000000 19 O 3.749020 1.415682 2.612718 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9008853 0.6858033 0.6445237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5364177561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.142785088360E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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= 40 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 -0.000258187 -0.000010459 0.000122762 2 6 -0.000066578 -0.000043219 0.000375487 3 6 -0.000067105 0.000043081 0.000374391 4 6 -0.000258875 0.000010552 0.000121480 5 1 -0.000017104 -0.000000729 0.000041033 6 1 0.000010064 0.000004257 0.000067779 7 1 0.000009965 -0.000004289 0.000067566 8 1 -0.000017220 0.000000725 0.000040809 9 6 -0.000190143 0.000238468 -0.000631385 10 6 -0.003508879 0.001829546 -0.005013817 11 1 -0.000085738 0.000076630 -0.000005141 12 1 -0.000567758 0.000160042 -0.000853299 13 6 -0.000190262 -0.000237965 -0.000631932 14 6 -0.003509039 -0.001827330 -0.005016889 15 1 -0.000085794 -0.000076457 -0.000005270 16 1 -0.000567716 -0.000159696 -0.000853717 17 16 0.008190168 -0.000004666 0.009386232 18 8 0.000250534 0.000000434 0.002763116 19 8 0.000929668 0.000001076 -0.000349206 ------------------------------------------------------------------- Cartesian Forces: Max 0.009386232 RMS 0.002090570 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 = 0.006532530 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 1.70970 # 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 -1.852463 -1.415986 -0.073264 2 6 0 -2.896145 -0.728349 0.431637 3 6 0 -2.896194 0.727976 0.432062 4 6 0 -1.852585 1.415977 -0.072494 5 1 0 -1.833185 -2.506233 -0.068522 6 1 0 -3.763205 -1.230206 0.859881 7 1 0 -3.763267 1.229524 0.860640 8 1 0 -1.833389 2.506221 -0.067135 9 6 0 -0.695156 0.742142 -0.678243 10 6 0 0.354434 1.469028 -1.118677 11 1 0 1.153070 1.096370 -1.748898 12 1 0 0.416399 2.541536 -0.982001 13 6 0 -0.695057 -0.741723 -0.678579 14 6 0 0.354674 -1.468275 -1.119239 15 1 0 1.153280 -1.095268 -1.749291 16 1 0 0.416772 -2.540832 -0.983003 17 16 0 1.835966 0.000104 0.426842 18 8 0 1.375478 -0.000903 1.760666 19 8 0 3.098370 0.000033 -0.211223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347977 0.000000 3 C 2.437478 1.456325 0.000000 4 C 2.831963 2.437478 1.347977 0.000000 5 H 1.090427 2.130942 3.441029 3.922260 0.000000 6 H 2.134527 1.089516 2.183852 3.394418 2.493021 7 H 3.394418 2.183852 1.089516 2.134528 4.306325 8 H 3.922259 3.441027 2.130941 1.090427 5.012455 9 C 2.522475 2.870284 2.465268 1.469907 3.495542 10 C 3.779761 4.218792 3.677028 2.443000 4.657382 11 H 4.260624 4.947775 4.613983 3.456362 4.971934 12 H 4.651400 4.864510 4.032598 2.691166 5.601342 13 C 1.469907 2.465268 2.870286 2.522475 2.186550 14 C 2.443001 3.677027 4.218790 3.779759 2.639714 15 H 3.456360 4.613992 4.947803 4.260660 3.706046 16 H 2.691158 4.032582 4.864489 4.651381 2.428946 17 S 3.982453 4.787853 4.787814 3.982392 4.470993 18 O 3.973080 4.532357 4.532508 3.973464 4.462972 19 O 5.151203 6.072728 6.072768 5.151321 5.533712 6 7 8 9 10 6 H 0.000000 7 H 2.459730 0.000000 8 H 4.306325 2.493021 0.000000 9 C 3.958397 3.466844 2.186550 0.000000 10 C 5.306177 4.574989 2.639712 1.350550 0.000000 11 H 6.032283 5.567565 3.706068 2.165114 1.083453 12 H 5.923483 4.752505 2.428944 2.136736 1.082955 13 C 3.466844 3.958399 3.495541 1.483866 2.486471 14 C 4.574988 5.306173 4.657377 2.486476 2.937303 15 H 5.567568 6.032316 4.971978 2.817789 2.758884 16 H 4.752491 5.923456 5.601320 3.479538 4.012639 17 S 5.749078 5.749005 4.470884 2.859793 2.596402 18 O 5.359912 5.360102 4.463559 3.284497 3.390258 19 O 7.052798 7.052844 5.533895 3.893543 3.242007 11 12 13 14 15 11 H 0.000000 12 H 1.794246 0.000000 13 C 2.817755 3.479538 0.000000 14 C 2.758860 4.012633 1.350553 0.000000 15 H 2.191638 3.789204 2.165125 1.083454 0.000000 16 H 3.789191 5.082368 2.136733 1.082957 1.794240 17 S 2.530216 3.234020 2.859779 2.596291 2.530110 18 O 3.683818 3.860835 3.284180 3.389553 3.683314 19 O 2.711198 3.774428 3.893419 3.241649 2.710851 16 17 18 19 16 H 0.000000 17 S 3.233903 0.000000 18 O 3.859802 1.411076 0.000000 19 O 3.773937 1.414494 2.618531 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8869187 0.6832674 0.6431756 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2227562205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.233245208369E-02 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-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=8.19D-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=9.61D-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= 38 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 -0.000256234 0.000007941 0.000090600 2 6 -0.000064477 -0.000030031 0.000403107 3 6 -0.000064980 0.000029880 0.000402064 4 6 -0.000256856 -0.000007855 0.000089433 5 1 -0.000015289 0.000001034 0.000036931 6 1 0.000012780 0.000003021 0.000072630 7 1 0.000012680 -0.000003054 0.000072426 8 1 -0.000015395 -0.000001040 0.000036724 9 6 -0.000283582 0.000189549 -0.000689297 10 6 -0.003280003 0.001470090 -0.004800413 11 1 -0.000102822 0.000057414 -0.000052154 12 1 -0.000523312 0.000118561 -0.000805549 13 6 -0.000283680 -0.000189062 -0.000689796 14 6 -0.003280182 -0.001468007 -0.004803111 15 1 -0.000102859 -0.000057251 -0.000052254 16 1 -0.000523289 -0.000118237 -0.000805914 17 16 0.007688219 -0.000003395 0.008933890 18 8 0.000457102 -0.000000118 0.002747024 19 8 0.000882180 0.000000558 -0.000186339 ------------------------------------------------------------------- Cartesian Forces: Max 0.008933890 RMS 0.001978066 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 = 0.006030675 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 1.95395 # 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 -1.853330 -1.415937 -0.072987 2 6 0 -2.896292 -0.728491 0.432907 3 6 0 -2.896342 0.728117 0.433329 4 6 0 -1.853454 1.415928 -0.072221 5 1 0 -1.833727 -2.506194 -0.067250 6 1 0 -3.762703 -1.230139 0.862648 7 1 0 -3.762768 1.229456 0.863400 8 1 0 -1.833935 2.506182 -0.065870 9 6 0 -0.696144 0.742678 -0.680482 10 6 0 0.344533 1.472972 -1.133178 11 1 0 1.150233 1.097103 -1.751865 12 1 0 0.398370 2.547447 -1.010189 13 6 0 -0.696044 -0.742258 -0.680819 14 6 0 0.344772 -1.472212 -1.133747 15 1 0 1.150443 -1.095994 -1.752262 16 1 0 0.398745 -2.546733 -1.011205 17 16 0 1.844549 0.000101 0.436919 18 8 0 1.376781 -0.000904 1.767013 19 8 0 3.100407 0.000033 -0.211485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347694 0.000000 3 C 2.437457 1.456609 0.000000 4 C 2.831865 2.437457 1.347694 0.000000 5 H 1.090448 2.130593 3.441003 3.922174 0.000000 6 H 2.134394 1.089493 2.183956 3.394242 2.492784 7 H 3.394242 2.183955 1.089493 2.134394 4.306087 8 H 3.922173 3.441002 2.130592 1.090448 5.012376 9 C 2.523440 2.871345 2.466102 1.470582 3.496472 10 C 3.781587 4.219242 3.675870 2.441317 4.659912 11 H 4.260914 4.947765 4.613674 3.456152 4.972494 12 H 4.653699 4.865090 4.030984 2.689021 5.604523 13 C 1.470582 2.466103 2.871348 2.523440 2.186838 14 C 2.441317 3.675870 4.219241 3.781585 2.636739 15 H 3.456150 4.613683 4.947793 4.260948 3.705832 16 H 2.689013 4.030971 4.865072 4.653683 2.424175 17 S 3.992427 4.796502 4.796464 3.992370 4.479443 18 O 3.977629 4.535237 4.535390 3.978016 4.466358 19 O 5.153995 6.075062 6.075104 5.154113 5.536032 6 7 8 9 10 6 H 0.000000 7 H 2.459595 0.000000 8 H 4.306087 2.492784 0.000000 9 C 3.959424 3.467666 2.186838 0.000000 10 C 5.306554 4.573351 2.636738 1.349545 0.000000 11 H 6.032302 5.567289 3.705852 2.163929 1.083146 12 H 5.923867 4.750001 2.424176 2.136319 1.082830 13 C 3.467666 3.959426 3.496472 1.484936 2.488910 14 C 4.573351 5.306552 4.659908 2.488915 2.945185 15 H 5.567292 6.032333 4.972534 2.817678 2.762670 16 H 4.749988 5.923845 5.604504 3.482583 4.021921 17 S 5.756389 5.756319 4.479340 2.873174 2.623853 18 O 5.361267 5.361461 4.466949 3.292441 3.413057 19 O 7.054740 7.054787 5.536218 3.896829 3.257900 11 12 13 14 15 11 H 0.000000 12 H 1.794123 0.000000 13 C 2.817646 3.482583 0.000000 14 C 2.762647 4.021915 1.349547 0.000000 15 H 2.193098 3.793540 2.163939 1.083146 0.000000 16 H 3.793528 5.094180 2.136317 1.082832 1.794118 17 S 2.544851 3.267190 2.873160 2.623744 2.544744 18 O 3.693163 3.894129 3.292126 3.412360 3.692661 19 O 2.716526 3.798453 3.896705 3.257545 2.716179 16 17 18 19 16 H 0.000000 17 S 3.267075 0.000000 18 O 3.893109 1.409950 0.000000 19 O 3.797966 1.413367 2.623994 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8732094 0.6806433 0.6418561 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9102994103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000437 0.000000 -0.000586 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318041762245E-02 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.65D-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= 40 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 -0.000254561 0.000017005 0.000058273 2 6 -0.000056126 -0.000020394 0.000427301 3 6 -0.000056603 0.000020228 0.000426319 4 6 -0.000255127 -0.000016923 0.000057209 5 1 -0.000013849 0.000001995 0.000032268 6 1 0.000015607 0.000002142 0.000076983 7 1 0.000015511 -0.000002177 0.000076789 8 1 -0.000013946 -0.000002000 0.000032076 9 6 -0.000375071 0.000148495 -0.000751086 10 6 -0.003019998 0.001120219 -0.004527077 11 1 -0.000115612 0.000035477 -0.000091038 12 1 -0.000469204 0.000080111 -0.000743525 13 6 -0.000375144 -0.000148016 -0.000751529 14 6 -0.003020179 -0.001118250 -0.004529396 15 1 -0.000115639 -0.000035323 -0.000091111 16 1 -0.000469194 -0.000079805 -0.000743841 17 16 0.007086811 -0.000002322 0.008365128 18 8 0.000662222 -0.000000567 0.002696814 19 8 0.000830102 0.000000105 -0.000020554 ------------------------------------------------------------------- Cartesian Forces: Max 0.008365128 RMS 0.001844570 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 = 0.005660408 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.19819 # 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 -1.854249 -1.415870 -0.072806 2 6 0 -2.896420 -0.728604 0.434358 3 6 0 -2.896472 0.728230 0.434776 4 6 0 -1.854374 1.415860 -0.072043 5 1 0 -1.834269 -2.506128 -0.066067 6 1 0 -3.762045 -1.230092 0.865806 7 1 0 -3.762114 1.229407 0.866551 8 1 0 -1.834481 2.506116 -0.064695 9 6 0 -0.697539 0.743104 -0.683096 10 6 0 0.334789 1.476117 -1.147868 11 1 0 1.146478 1.097182 -1.756291 12 1 0 0.381121 2.552239 -1.038085 13 6 0 -0.697440 -0.742682 -0.683435 14 6 0 0.335028 -1.475351 -1.148444 15 1 0 1.146687 -1.096066 -1.756689 16 1 0 0.381496 -2.551515 -1.039113 17 16 0 1.853024 0.000099 0.447041 18 8 0 1.378694 -0.000906 1.773708 19 8 0 3.102474 0.000033 -0.211356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347468 0.000000 3 C 2.437423 1.456835 0.000000 4 C 2.831730 2.437423 1.347468 0.000000 5 H 1.090463 2.130300 3.440958 3.922045 0.000000 6 H 2.134290 1.089470 2.184039 3.394088 2.492585 7 H 3.394087 2.184039 1.089470 2.134290 4.305878 8 H 3.922044 3.440957 2.130300 1.090462 5.012245 9 C 2.524203 2.872230 2.466813 1.471141 3.497198 10 C 3.783019 4.219591 3.674935 2.439973 4.661908 11 H 4.260740 4.947470 4.613279 3.455916 4.972479 12 H 4.655591 4.865624 4.029758 2.687384 5.607125 13 C 1.471141 2.466814 2.872233 2.524203 2.187068 14 C 2.439973 3.674935 4.219591 3.783018 2.634368 15 H 3.455916 4.613288 4.947496 4.260772 3.705750 16 H 2.687377 4.029746 4.865609 4.655578 2.420433 17 S 4.002384 4.805038 4.805001 4.002328 4.487826 18 O 3.982920 4.538722 4.538878 3.983310 4.470351 19 O 5.156847 6.077383 6.077426 5.156968 5.538356 6 7 8 9 10 6 H 0.000000 7 H 2.459499 0.000000 8 H 4.305878 2.492584 0.000000 9 C 3.960278 3.468360 2.187069 0.000000 10 C 5.306836 4.572020 2.634368 1.348711 0.000000 11 H 6.032014 5.566961 3.705767 2.162756 1.082870 12 H 5.924243 4.748044 2.420435 2.136000 1.082699 13 C 3.468360 3.960280 3.497197 1.485786 2.490836 14 C 4.572020 5.306835 4.661906 2.490841 2.951468 15 H 5.566965 6.032043 4.972517 2.817147 2.765134 16 H 4.748032 5.924224 5.607109 3.485051 4.029371 17 S 5.763483 5.763416 4.487726 2.886977 2.650924 18 O 5.363057 5.363255 4.470948 3.301542 3.436123 19 O 7.056565 7.056615 5.538545 3.900614 3.273523 11 12 13 14 15 11 H 0.000000 12 H 1.794097 0.000000 13 C 2.817117 3.485050 0.000000 14 C 2.765113 4.029366 1.348713 0.000000 15 H 2.193248 3.796395 2.162767 1.082871 0.000000 16 H 3.796383 5.103754 2.135998 1.082701 1.794091 17 S 2.560755 3.299321 2.886964 2.650817 2.560647 18 O 3.704134 3.926816 3.301229 3.435433 3.703634 19 O 2.723321 3.821387 3.900491 3.273171 2.722974 16 17 18 19 16 H 0.000000 17 S 3.299208 0.000000 18 O 3.925808 1.408913 0.000000 19 O 3.820903 1.412307 2.629049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8597464 0.6779318 0.6405645 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5990084405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.396573927765E-02 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-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=2.58D-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=8.19D-07 Max=7.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 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 -0.000254095 0.000018532 0.000024754 2 6 -0.000042059 -0.000013880 0.000448596 3 6 -0.000042508 0.000013699 0.000447682 4 6 -0.000254619 -0.000018450 0.000023787 5 1 -0.000012922 0.000002302 0.000027058 6 1 0.000018631 0.000001602 0.000081009 7 1 0.000018539 -0.000001639 0.000080828 8 1 -0.000013012 -0.000002306 0.000026882 9 6 -0.000460138 0.000115225 -0.000812907 10 6 -0.002747309 0.000800316 -0.004216102 11 1 -0.000123996 0.000013257 -0.000121315 12 1 -0.000410869 0.000047159 -0.000673562 13 6 -0.000460188 -0.000114745 -0.000813285 14 6 -0.002747475 -0.000798452 -0.004218054 15 1 -0.000124016 -0.000013109 -0.000121365 16 1 -0.000410867 -0.000046874 -0.000673832 17 16 0.006431900 -0.000001404 0.007727618 18 8 0.000857044 -0.000000939 0.002622768 19 8 0.000777959 -0.000000296 0.000139443 ------------------------------------------------------------------- Cartesian Forces: Max 0.007727618 RMS 0.001700879 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 = 0.005331450 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.44242 # 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 -1.855239 -1.415804 -0.072742 2 6 0 -2.896506 -0.728697 0.436015 3 6 0 -2.896560 0.728322 0.436431 4 6 0 -1.855367 1.415795 -0.071982 5 1 0 -1.834837 -2.506056 -0.065014 6 1 0 -3.761199 -1.230056 0.869421 7 1 0 -3.761271 1.229369 0.870158 8 1 0 -1.835052 2.506043 -0.063649 9 6 0 -0.699374 0.743438 -0.686155 10 6 0 0.325217 1.478467 -1.162705 11 1 0 1.141866 1.096505 -1.762101 12 1 0 0.364832 2.555924 -1.065457 13 6 0 -0.699275 -0.743014 -0.686494 14 6 0 0.325455 -1.477694 -1.163288 15 1 0 1.142075 -1.095382 -1.762501 16 1 0 0.365207 -2.555189 -1.066496 17 16 0 1.861343 0.000097 0.457170 18 8 0 1.381290 -0.000909 1.780771 19 8 0 3.104585 0.000032 -0.210794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347289 0.000000 3 C 2.437392 1.457018 0.000000 4 C 2.831599 2.437392 1.347289 0.000000 5 H 1.090470 2.130065 3.440915 3.921911 0.000000 6 H 2.134210 1.089447 2.184107 3.393960 2.492431 7 H 3.393959 2.184106 1.089446 2.134211 4.305705 8 H 3.921910 3.440915 2.130064 1.090469 5.012099 9 C 2.524802 2.872949 2.467398 1.471595 3.497757 10 C 3.784074 4.219832 3.674207 2.438965 4.663387 11 H 4.260079 4.946870 4.612807 3.455699 4.971852 12 H 4.657126 4.866156 4.028954 2.686292 5.609195 13 C 1.471595 2.467399 2.872952 2.524803 2.187249 14 C 2.438965 3.674208 4.219833 3.784074 2.632602 15 H 3.455698 4.612816 4.946895 4.260108 3.705870 16 H 2.686285 4.028944 4.866144 4.657115 2.417763 17 S 4.012302 4.813389 4.813355 4.012248 4.496134 18 O 3.989055 4.542861 4.543020 3.989448 4.475060 19 O 5.159797 6.079679 6.079724 5.159920 5.540723 6 7 8 9 10 6 H 0.000000 7 H 2.459425 0.000000 8 H 4.305705 2.492431 0.000000 9 C 3.960968 3.468927 2.187249 0.000000 10 C 5.307016 4.570992 2.632603 1.348018 0.000000 11 H 6.031404 5.566614 3.705885 2.161592 1.082630 12 H 5.924654 4.746691 2.417767 2.135769 1.082562 13 C 3.468928 3.960970 3.497757 1.486452 2.492256 14 C 4.570992 5.307017 4.663386 2.492260 2.956162 15 H 5.566619 6.031432 4.971886 2.816153 2.766173 16 H 4.746681 5.924638 5.609182 3.486966 4.035002 17 S 5.770286 5.770222 4.496038 2.901210 2.677547 18 O 5.365310 5.365514 4.475663 3.311939 3.459465 19 O 7.058255 7.058307 5.540917 3.904961 3.288889 11 12 13 14 15 11 H 0.000000 12 H 1.794157 0.000000 13 C 2.816125 3.486965 0.000000 14 C 2.766154 4.034997 1.348020 0.000000 15 H 2.191887 3.797633 2.161602 1.082630 0.000000 16 H 3.797622 5.111113 2.135767 1.082563 1.794152 17 S 2.577775 3.330194 2.901197 2.677443 2.577666 18 O 3.716663 3.958737 3.311626 3.458781 3.716164 19 O 2.731497 3.843082 3.904837 3.288538 2.731149 16 17 18 19 16 H 0.000000 17 S 3.330085 0.000000 18 O 3.957739 1.407967 0.000000 19 O 3.842599 1.411321 2.633643 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8465167 0.6751366 0.6392994 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2887667388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000430 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) = -0.468671712002E-02 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.92D-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 -0.000255133 0.000014994 -0.000010946 2 6 -0.000023205 -0.000009814 0.000467276 3 6 -0.000023625 0.000009615 0.000466435 4 6 -0.000255622 -0.000014907 -0.000011829 5 1 -0.000012617 0.000002143 0.000021210 6 1 0.000021873 0.000001340 0.000084733 7 1 0.000021788 -0.000001379 0.000084566 8 1 -0.000012701 -0.000002144 0.000021049 9 6 -0.000534654 0.000088964 -0.000870194 10 6 -0.002475714 0.000524153 -0.003885179 11 1 -0.000128216 -0.000007053 -0.000143043 12 1 -0.000352783 0.000020933 -0.000600809 13 6 -0.000534679 -0.000088474 -0.000870506 14 6 -0.002475853 -0.000522388 -0.003886782 15 1 -0.000128231 0.000007195 -0.000143073 16 1 -0.000352784 -0.000020668 -0.000601036 17 16 0.005759128 -0.000000608 0.007058773 18 8 0.001034503 -0.000001251 0.002532473 19 8 0.000728523 -0.000000652 0.000286883 ------------------------------------------------------------------- Cartesian Forces: Max 0.007058773 RMS 0.001555026 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 = 0.004994556 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 2.68665 # 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 -1.856321 -1.415755 -0.072825 2 6 0 -2.896526 -0.728774 0.437905 3 6 0 -2.896581 0.728398 0.438317 4 6 0 -1.856451 1.415747 -0.072069 5 1 0 -1.835465 -2.505992 -0.064151 6 1 0 -3.760123 -1.230025 0.873559 7 1 0 -3.760199 1.229336 0.874288 8 1 0 -1.835684 2.505980 -0.062794 9 6 0 -0.701671 0.743696 -0.689713 10 6 0 0.315828 1.480056 -1.177631 11 1 0 1.136474 1.095037 -1.769192 12 1 0 0.349626 2.558560 -1.092097 13 6 0 -0.701572 -0.743270 -0.690054 14 6 0 0.316066 -1.479277 -1.178220 15 1 0 1.136683 -1.093907 -1.769593 16 1 0 0.350002 -2.557814 -1.093147 17 16 0 1.869454 0.000097 0.467264 18 8 0 1.384638 -0.000913 1.788218 19 8 0 3.106752 0.000029 -0.209759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347150 0.000000 3 C 2.437375 1.457172 0.000000 4 C 2.831502 2.437375 1.347150 0.000000 5 H 1.090471 2.129886 3.440890 3.921803 0.000000 6 H 2.134150 1.089425 2.184161 3.393860 2.492329 7 H 3.393860 2.184160 1.089425 2.134151 4.305572 8 H 3.921802 3.440889 2.129886 1.090470 5.011972 9 C 2.525273 2.873513 2.467857 1.471956 3.498184 10 C 3.784779 4.219965 3.673670 2.438278 4.664384 11 H 4.258939 4.945973 4.612272 3.455528 4.970613 12 H 4.658358 4.866721 4.028588 2.685750 5.610792 13 C 1.471956 2.467858 2.873516 2.525273 2.187386 14 C 2.438278 3.673671 4.219967 3.784780 2.631421 15 H 3.455529 4.612281 4.945996 4.258967 3.706235 16 H 2.685744 4.028579 4.866711 4.658349 2.416151 17 S 4.022155 4.821480 4.821446 4.022102 4.504365 18 O 3.996133 4.547690 4.547852 3.996530 4.480597 19 O 5.162877 6.081938 6.081984 5.163003 5.543181 6 7 8 9 10 6 H 0.000000 7 H 2.459361 0.000000 8 H 4.305572 2.492329 0.000000 9 C 3.961505 3.469372 2.187386 0.000000 10 C 5.307099 4.570255 2.631423 1.347440 0.000000 11 H 6.030481 5.566276 3.706248 2.160437 1.082424 12 H 5.925134 4.745964 2.416156 2.135619 1.082418 13 C 3.469373 3.961508 3.498184 1.486967 2.493194 14 C 4.570256 5.307100 4.664383 2.493198 2.959333 15 H 5.566281 6.030507 4.970645 2.814688 2.765775 16 H 4.745954 5.925121 5.610781 3.488373 4.038899 17 S 5.776712 5.776650 4.504271 2.915856 2.703648 18 O 5.368042 5.368252 4.481209 3.323744 3.483086 19 O 7.059786 7.059842 5.543380 3.909921 3.304015 11 12 13 14 15 11 H 0.000000 12 H 1.794293 0.000000 13 C 2.814662 3.488372 0.000000 14 C 2.765756 4.038895 1.347441 0.000000 15 H 2.188945 3.797233 2.160447 1.082425 0.000000 16 H 3.797222 5.116374 2.135617 1.082420 1.794288 17 S 2.595744 3.359645 2.915845 2.703549 2.595636 18 O 3.730665 3.989783 3.323432 3.482407 3.730166 19 O 2.740962 3.863463 3.909797 3.303663 2.740612 16 17 18 19 16 H 0.000000 17 S 3.359542 0.000000 18 O 3.988794 1.407113 0.000000 19 O 3.862979 1.410414 2.637725 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8335044 0.6722646 0.6380584 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9793925723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.534469781712E-02 A.U. after 12 cycles NFock= 11 Conv=0.65D-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= 38 RMS=4.73D-08 Max=5.36D-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 -0.000257535 0.000008968 -0.000049203 2 6 -0.000000751 -0.000007552 0.000483243 3 6 -0.000001142 0.000007336 0.000482476 4 6 -0.000258001 -0.000008872 -0.000050006 5 1 -0.000012991 0.000001714 0.000014657 6 1 0.000025300 0.000001281 0.000088053 7 1 0.000025221 -0.000001322 0.000087901 8 1 -0.000013071 -0.000001711 0.000014509 9 6 -0.000595170 0.000068588 -0.000918621 10 6 -0.002215416 0.000299543 -0.003548460 11 1 -0.000128800 -0.000023745 -0.000156708 12 1 -0.000298344 0.000001641 -0.000529271 13 6 -0.000595174 -0.000068084 -0.000918870 14 6 -0.002215515 -0.000297873 -0.003549740 15 1 -0.000128812 0.000023882 -0.000156721 16 1 -0.000298345 -0.000001397 -0.000529457 17 16 0.005096131 0.000000087 0.006388021 18 8 0.001189340 -0.000001518 0.002431376 19 8 0.000683074 -0.000000969 0.000416824 ------------------------------------------------------------------- Cartesian Forces: Max 0.006388021 RMS 0.001412854 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 = 0.004631830 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 2.93088 # 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 -1.857513 -1.415734 -0.073096 2 6 0 -2.896450 -0.728840 0.440050 3 6 0 -2.896507 0.728463 0.440459 4 6 0 -1.857644 1.415726 -0.072343 5 1 0 -1.836194 -2.505950 -0.063561 6 1 0 -3.758775 -1.229993 0.878279 7 1 0 -3.758855 1.229302 0.879001 8 1 0 -1.836417 2.505937 -0.062211 9 6 0 -0.704434 0.743893 -0.693812 10 6 0 0.306636 1.480951 -1.192577 11 1 0 1.130397 1.092818 -1.777421 12 1 0 0.335561 2.560250 -1.117828 13 6 0 -0.704336 -0.743465 -0.694153 14 6 0 0.306874 -1.480164 -1.193170 15 1 0 1.130606 -1.091680 -1.777822 16 1 0 0.335937 -2.559493 -1.118887 17 16 0 1.877303 0.000097 0.477274 18 8 0 1.388790 -0.000919 1.796058 19 8 0 3.108989 0.000026 -0.208223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347045 0.000000 3 C 2.437381 1.457304 0.000000 4 C 2.831460 2.437381 1.347045 0.000000 5 H 1.090466 2.129761 3.440890 3.921744 0.000000 6 H 2.134107 1.089405 2.184203 3.393790 2.492277 7 H 3.393789 2.184203 1.089405 2.134107 4.305479 8 H 3.921743 3.440889 2.129761 1.090465 5.011887 9 C 2.525642 2.873938 2.468195 1.472234 3.498510 10 C 3.785177 4.220001 3.673305 2.437886 4.664952 11 H 4.257366 4.944806 4.611692 3.455423 4.968813 12 H 4.659344 4.867339 4.028643 2.685726 5.611985 13 C 1.472235 2.468197 2.873940 2.525643 2.187488 14 C 2.437886 3.673306 4.220003 3.785178 2.630778 15 H 3.455424 4.611701 4.944829 4.257392 3.706852 16 H 2.685719 4.028635 4.867331 4.659337 2.415520 17 S 4.031915 4.829229 4.829196 4.031862 4.512520 18 O 4.004238 4.553230 4.553396 4.004640 4.487079 19 O 5.166118 6.084143 6.084192 5.166248 5.545780 6 7 8 9 10 6 H 0.000000 7 H 2.459295 0.000000 8 H 4.305480 2.492277 0.000000 9 C 3.961905 3.469704 2.187488 0.000000 10 C 5.307093 4.569790 2.630780 1.346954 0.000000 11 H 6.029278 5.565968 3.706864 2.159297 1.082253 12 H 5.925704 4.745840 2.415526 2.135540 1.082271 13 C 3.469705 3.961908 3.498510 1.487358 2.493695 14 C 4.569791 5.307095 4.664951 2.493699 2.961116 15 H 5.565973 6.029304 4.968843 2.812789 2.764032 16 H 4.745831 5.925694 5.611976 3.489330 4.041222 17 S 5.782673 5.782613 4.512427 2.930877 2.729162 18 O 5.371254 5.371470 4.487700 3.337032 3.506984 19 O 7.061134 7.061194 5.545985 3.915525 3.318927 11 12 13 14 15 11 H 0.000000 12 H 1.794487 0.000000 13 C 2.812765 3.489329 0.000000 14 C 2.764015 4.041219 1.346955 0.000000 15 H 2.184498 3.795298 2.159306 1.082254 0.000000 16 H 3.795287 5.119743 2.135538 1.082272 1.794482 17 S 2.614490 3.387580 2.930867 2.729067 2.614382 18 O 3.746035 4.019901 3.336720 3.506308 3.745536 19 O 2.751618 3.882529 3.915399 3.318574 2.751265 16 17 18 19 16 H 0.000000 17 S 3.387483 0.000000 18 O 4.018919 1.406356 0.000000 19 O 3.882043 1.409595 2.641256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8206899 0.6693258 0.6368386 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6706512208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.594302760368E-02 A.U. after 12 cycles NFock= 11 Conv=0.63D-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= 38 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.86D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-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 -0.000260852 0.000002664 -0.000089464 2 6 0.000023912 -0.000006496 0.000496017 3 6 0.000023551 0.000006263 0.000495326 4 6 -0.000261298 -0.000002555 -0.000090197 5 1 -0.000014022 0.000001183 0.000007449 6 1 0.000028821 0.000001349 0.000090768 7 1 0.000028746 -0.000001392 0.000090632 8 1 -0.000014098 -0.000001178 0.000007315 9 6 -0.000639486 0.000052970 -0.000954806 10 6 -0.001973560 0.000128749 -0.003217141 11 1 -0.000126346 -0.000035797 -0.000163229 12 1 -0.000249825 -0.000011265 -0.000461807 13 6 -0.000639461 -0.000052440 -0.000954989 14 6 -0.001973613 -0.000127172 -0.003218131 15 1 -0.000126352 0.000035932 -0.000163229 16 1 -0.000249821 0.000011487 -0.000461954 17 16 0.004463870 0.000000692 0.005738122 18 8 0.001318032 -0.000001744 0.002323363 19 8 0.000641802 -0.000001248 0.000525955 ------------------------------------------------------------------- Cartesian Forces: Max 0.005738122 RMS 0.001278400 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 = 0.004245144 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 3.17510 # 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 -1.858831 -1.415743 -0.073598 2 6 0 -2.896253 -0.728899 0.442470 3 6 0 -2.896311 0.728521 0.442876 4 6 0 -1.858965 1.415736 -0.072849 5 1 0 -1.837074 -2.505933 -0.063338 6 1 0 -3.757116 -1.229958 0.883629 7 1 0 -3.757200 1.229264 0.884343 8 1 0 -1.837301 2.505921 -0.061995 9 6 0 -0.707653 0.744042 -0.698468 10 6 0 0.297646 1.481251 -1.207466 11 1 0 1.123745 1.089956 -1.786619 12 1 0 0.322616 2.561133 -1.142514 13 6 0 -0.707554 -0.743610 -0.698810 14 6 0 0.297883 -1.480457 -1.208063 15 1 0 1.123954 -1.088811 -1.787019 16 1 0 0.322993 -2.560365 -1.143581 17 16 0 1.884842 0.000099 0.487153 18 8 0 1.393782 -0.000925 1.804289 19 8 0 3.111304 0.000021 -0.206173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346968 0.000000 3 C 2.437412 1.457420 0.000000 4 C 2.831479 2.437412 1.346968 0.000000 5 H 1.090456 2.129683 3.440920 3.921742 0.000000 6 H 2.134077 1.089388 2.184236 3.393747 2.492272 7 H 3.393747 2.184236 1.089388 2.134077 4.305425 8 H 3.921741 3.440919 2.129683 1.090455 5.011855 9 C 2.525934 2.874241 2.468427 1.472444 3.498760 10 C 3.785317 4.219957 3.673090 2.437748 4.665158 11 H 4.255436 4.943425 4.611088 3.455387 4.966545 12 H 4.660133 4.868018 4.029072 2.686152 5.612846 13 C 1.472445 2.468428 2.874244 2.525935 2.187561 14 C 2.437748 3.673092 4.219960 3.785319 2.630597 15 H 3.455388 4.611098 4.943446 4.255460 3.707695 16 H 2.686147 4.029066 4.868012 4.660127 2.415736 17 S 4.041552 4.836559 4.836526 4.041499 4.520608 18 O 4.013435 4.559484 4.559654 4.013843 4.494611 19 O 5.169546 6.086279 6.086330 5.169680 5.548572 6 7 8 9 10 6 H 0.000000 7 H 2.459222 0.000000 8 H 4.305425 2.492273 0.000000 9 C 3.962187 3.469938 2.187561 0.000000 10 C 5.307016 4.569566 2.630599 1.346545 0.000000 11 H 6.027854 5.565705 3.707705 2.158181 1.082114 12 H 5.926368 4.746254 2.415743 2.135522 1.082121 13 C 3.469939 3.962190 3.498759 1.487652 2.493825 14 C 4.569567 5.307019 4.665158 2.493829 2.961708 15 H 5.565710 6.027878 4.966572 2.810530 2.761139 16 H 4.746247 5.926360 5.612839 3.489908 4.042201 17 S 5.788085 5.788026 4.520515 2.946214 2.754040 18 O 5.374931 5.375154 4.495242 3.351835 3.531151 19 O 7.062273 7.062337 5.548785 3.921779 3.333662 11 12 13 14 15 11 H 0.000000 12 H 1.794725 0.000000 13 C 2.810507 3.489907 0.000000 14 C 2.761123 4.042197 1.346546 0.000000 15 H 2.178767 3.792047 2.158190 1.082114 0.000000 16 H 3.792037 5.121498 2.135520 1.082123 1.794721 17 S 2.633836 3.413979 2.946206 2.753950 2.633730 18 O 3.762653 4.049096 3.351522 3.530477 3.762153 19 O 2.763359 3.900360 3.921652 3.333306 2.763003 16 17 18 19 16 H 0.000000 17 S 3.413889 0.000000 18 O 4.048117 1.405698 0.000000 19 O 3.899869 1.408868 2.644208 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8080506 0.6663328 0.6356361 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3622661430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000391 0.000000 -0.000614 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) = -0.648620492666E-02 A.U. after 12 cycles NFock= 11 Conv=0.58D-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= 38 RMS=4.42D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.69D-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 -0.000264446 -0.000002368 -0.000130240 2 6 0.000049317 -0.000006226 0.000504787 3 6 0.000048982 0.000005977 0.000504169 4 6 -0.000264882 0.000002494 -0.000130913 5 1 -0.000015596 0.000000680 -0.000000179 6 1 0.000032296 0.000001484 0.000092644 7 1 0.000032228 -0.000001529 0.000092525 8 1 -0.000015670 -0.000000671 -0.000000301 9 6 -0.000666891 0.000041095 -0.000976743 10 6 -0.001754450 0.000009036 -0.002899790 11 1 -0.000121589 -0.000042927 -0.000163854 12 1 -0.000208384 -0.000018803 -0.000400198 13 6 -0.000666842 -0.000040542 -0.000976866 14 6 -0.001754444 -0.000007550 -0.002900517 15 1 -0.000121590 0.000043058 -0.000163843 16 1 -0.000208375 0.000019003 -0.000400310 17 16 0.003877418 0.000001223 0.005125995 18 8 0.001418784 -0.000001941 0.002211156 19 8 0.000604133 -0.000001492 0.000612476 ------------------------------------------------------------------- Cartesian Forces: Max 0.005125995 RMS 0.001154202 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 = 0.003854480 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 3.41932 # 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 -1.860290 -1.415781 -0.074372 2 6 0 -2.895911 -0.728952 0.445174 3 6 0 -2.895971 0.728573 0.445577 4 6 0 -1.860425 1.415774 -0.073627 5 1 0 -1.838154 -2.505945 -0.063580 6 1 0 -3.755112 -1.229919 0.889631 7 1 0 -3.755200 1.229222 0.890338 8 1 0 -1.838386 2.505934 -0.062245 9 6 0 -0.711296 0.744152 -0.703679 10 6 0 0.288854 1.481079 -1.222223 11 1 0 1.116634 1.086617 -1.796598 12 1 0 0.310709 2.561372 -1.166062 13 6 0 -0.711197 -0.743717 -0.704022 14 6 0 0.289092 -1.480277 -1.222824 15 1 0 1.116844 -1.085464 -1.796998 16 1 0 0.311087 -2.560593 -1.167136 17 16 0 1.892031 0.000102 0.496859 18 8 0 1.399630 -0.000934 1.812899 19 8 0 3.113700 0.000014 -0.203611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346913 0.000000 3 C 2.437465 1.457525 0.000000 4 C 2.831556 2.437465 1.346913 0.000000 5 H 1.090442 2.129644 3.440977 3.921796 0.000000 6 H 2.134057 1.089374 2.184261 3.393729 2.492305 7 H 3.393728 2.184260 1.089374 2.134057 4.305403 8 H 3.921795 3.440976 2.129644 1.090441 5.011879 9 C 2.526168 2.874446 2.468570 1.472597 3.498952 10 C 3.785258 4.219855 3.673001 2.437815 4.665080 11 H 4.253251 4.941898 4.610483 3.455410 4.963933 12 H 4.660770 4.868750 4.029806 2.686938 5.613447 13 C 1.472597 2.468572 2.874449 2.526169 2.187612 14 C 2.437815 3.673003 4.219858 3.785259 2.630783 15 H 3.455413 4.610493 4.941919 4.253273 3.708709 16 H 2.686932 4.029801 4.868746 4.660765 2.416622 17 S 4.051042 4.843406 4.843374 4.050989 4.528647 18 O 4.023762 4.566438 4.566612 4.024177 4.503277 19 O 5.173177 6.088329 6.088382 5.173316 5.551604 6 7 8 9 10 6 H 0.000000 7 H 2.459140 0.000000 8 H 4.305403 2.492305 0.000000 9 C 3.962374 3.470091 2.187611 0.000000 10 C 5.306891 4.569542 2.630784 1.346198 0.000000 11 H 6.026283 5.565495 3.708718 2.157101 1.082002 12 H 5.927113 4.747107 2.416629 2.135552 1.081973 13 C 3.470092 3.962376 3.498952 1.487869 2.493662 14 C 4.569544 5.306894 4.665080 2.493666 2.961355 15 H 5.565501 6.026306 4.963959 2.808013 2.757367 16 H 4.747101 5.927106 5.613441 3.490186 4.042109 17 S 5.792879 5.792821 4.528554 2.961792 2.778256 18 O 5.379052 5.379282 4.503920 3.368134 3.555579 19 O 7.063179 7.063248 5.551826 3.928665 3.348265 11 12 13 14 15 11 H 0.000000 12 H 1.794992 0.000000 13 C 2.807992 3.490185 0.000000 14 C 2.757352 4.042105 1.346199 0.000000 15 H 2.172081 3.787789 2.157110 1.082002 0.000000 16 H 3.787780 5.121966 2.135551 1.081975 1.794987 17 S 2.653620 3.438894 2.961786 2.778172 2.653516 18 O 3.780387 4.077422 3.367819 3.554907 3.779884 19 O 2.776074 3.917094 3.928535 3.347905 2.775712 16 17 18 19 16 H 0.000000 17 S 3.438811 0.000000 18 O 4.076444 1.405141 0.000000 19 O 3.916597 1.408238 2.646573 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7955627 0.6632997 0.6344463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0539545176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.697923968227E-02 A.U. after 12 cycles NFock= 11 Conv=0.54D-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= 36 RMS=4.28D-08 Max=4.73D-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 -0.000267596 -0.000005348 -0.000169333 2 6 0.000073987 -0.000006457 0.000508592 3 6 0.000073677 0.000006196 0.000508043 4 6 -0.000268025 0.000005491 -0.000169952 5 1 -0.000017519 0.000000286 -0.000007827 6 1 0.000035563 0.000001645 0.000093466 7 1 0.000035500 -0.000001691 0.000093362 8 1 -0.000017591 -0.000000275 -0.000007937 9 6 -0.000678256 0.000032093 -0.000983903 10 6 -0.001559900 -0.000066264 -0.002602571 11 1 -0.000115234 -0.000045542 -0.000160018 12 1 -0.000174210 -0.000022185 -0.000345326 13 6 -0.000678179 -0.000031517 -0.000983968 14 6 -0.001559828 0.000067664 -0.002603067 15 1 -0.000115230 0.000045667 -0.000159999 16 1 -0.000174193 0.000022364 -0.000345405 17 16 0.003346590 0.000001688 0.004563187 18 8 0.001491366 -0.000002112 0.002096726 19 8 0.000569077 -0.000001704 0.000675929 ------------------------------------------------------------------- Cartesian Forces: Max 0.004563187 RMS 0.001041575 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 = 0.003483404 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.66355 # 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 -1.861895 -1.415843 -0.075451 2 6 0 -2.895407 -0.729000 0.448162 3 6 0 -2.895469 0.728619 0.448562 4 6 0 -1.862033 1.415837 -0.074709 5 1 0 -1.839477 -2.505982 -0.064369 6 1 0 -3.752741 -1.229877 0.896281 7 1 0 -3.752833 1.229176 0.896981 8 1 0 -1.839714 2.505971 -0.063042 9 6 0 -0.715320 0.744234 -0.709420 10 6 0 0.280251 1.480565 -1.236782 11 1 0 1.109179 1.082995 -1.807177 12 1 0 0.299708 2.561138 -1.188426 13 6 0 -0.715220 -0.743796 -0.709763 14 6 0 0.280490 -1.479755 -1.237385 15 1 0 1.109390 -1.081832 -1.807575 16 1 0 0.300088 -2.560348 -1.189506 17 16 0 1.898845 0.000106 0.506360 18 8 0 1.406327 -0.000943 1.821867 19 8 0 3.116179 0.000006 -0.200556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346875 0.000000 3 C 2.437536 1.457619 0.000000 4 C 2.831679 2.437536 1.346875 0.000000 5 H 1.090426 2.129634 3.441055 3.921897 0.000000 6 H 2.134045 1.089362 2.184279 3.393729 2.492363 7 H 3.393729 2.184278 1.089362 2.134045 4.305407 8 H 3.921896 3.441054 2.129633 1.090425 5.011953 9 C 2.526357 2.874577 2.468647 1.472705 3.499103 10 C 3.785057 4.219718 3.673011 2.438029 4.664799 11 H 4.250923 4.940303 4.609897 3.455478 4.961120 12 H 4.661289 4.869517 4.030759 2.687974 5.613851 13 C 1.472706 2.468649 2.874580 2.526358 2.187644 14 C 2.438029 3.673013 4.219721 3.785058 2.631229 15 H 3.455481 4.609907 4.940322 4.250944 3.709823 16 H 2.687969 4.030754 4.869513 4.661285 2.417980 17 S 4.060367 4.849726 4.849693 4.060313 4.536658 18 O 4.035224 4.574062 4.574241 4.035647 4.513131 19 O 5.177016 6.090275 6.090332 5.177162 5.554912 6 7 8 9 10 6 H 0.000000 7 H 2.459053 0.000000 8 H 4.305407 2.492363 0.000000 9 C 3.962489 3.470185 2.187644 0.000000 10 C 5.306739 4.569673 2.631231 1.345903 0.000000 11 H 6.024644 5.565339 3.709830 2.156067 1.081912 12 H 5.927912 4.748277 2.417987 2.135619 1.081830 13 C 3.470186 3.962491 3.499103 1.488029 2.493289 14 C 4.569674 5.306743 4.664800 2.493292 2.960320 15 H 5.565346 6.024665 4.961143 2.805356 2.753026 16 H 4.748272 5.927908 5.613846 3.490243 4.041238 17 S 5.797010 5.796953 4.536563 2.977533 2.801811 18 O 5.383583 5.383822 4.513788 3.385865 3.580258 19 O 7.063832 7.063906 5.555145 3.936139 3.362782 11 12 13 14 15 11 H 0.000000 12 H 1.795272 0.000000 13 C 2.805336 3.490241 0.000000 14 C 2.753012 4.041235 1.345904 0.000000 15 H 2.164827 3.782877 2.156075 1.081912 0.000000 16 H 3.782868 5.121486 2.135618 1.081831 1.795268 17 S 2.673701 3.462430 2.977529 2.801733 2.673598 18 O 3.799103 4.104964 3.385548 3.579583 3.798598 19 O 2.789649 3.932911 3.936006 3.362416 2.789281 16 17 18 19 16 H 0.000000 17 S 3.462356 0.000000 18 O 4.103984 1.404684 0.000000 19 O 3.932404 1.407704 2.648356 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7832045 0.6602409 0.6332643 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7454838897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.742720912916E-02 A.U. after 12 cycles NFock= 11 Conv=0.50D-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= 36 RMS=4.16D-08 Max=4.51D-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 -0.000269594 -0.000006168 -0.000204299 2 6 0.000096554 -0.000007017 0.000506559 3 6 0.000096266 0.000006750 0.000506076 4 6 -0.000270022 0.000006329 -0.000204870 5 1 -0.000019545 0.000000047 -0.000015004 6 1 0.000038450 0.000001806 0.000093085 7 1 0.000038391 -0.000001853 0.000092995 8 1 -0.000019616 -0.000000032 -0.000015104 9 6 -0.000675686 0.000025249 -0.000977020 10 6 -0.001389717 -0.000106254 -0.002329505 11 1 -0.000107930 -0.000044540 -0.000153162 12 1 -0.000146761 -0.000022620 -0.000297389 13 6 -0.000675583 -0.000024653 -0.000977031 14 6 -0.001389573 0.000107572 -0.002329796 15 1 -0.000107919 0.000044660 -0.000153135 16 1 -0.000146735 0.000022780 -0.000297439 17 16 0.002876644 0.000002093 0.004056466 18 8 0.001536871 -0.000002260 0.001981582 19 8 0.000535505 -0.000001887 0.000716989 ------------------------------------------------------------------- Cartesian Forces: Max 0.004056466 RMS 0.000940884 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 = 0.003157101 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.90779 # 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 -1.863648 -1.415919 -0.076853 2 6 0 -2.894732 -0.729044 0.451418 3 6 0 -2.894796 0.728661 0.451815 4 6 0 -1.863789 1.415914 -0.076114 5 1 0 -1.841074 -2.506038 -0.065758 6 1 0 -3.749998 -1.229834 0.903543 7 1 0 -3.750093 1.229130 0.904237 8 1 0 -1.841316 2.506029 -0.064437 9 6 0 -0.719672 0.744294 -0.715648 10 6 0 0.271821 1.479836 -1.251090 11 1 0 1.101479 1.079282 -1.818190 12 1 0 0.289460 2.560589 -1.209602 13 6 0 -0.719571 -0.743852 -0.715991 14 6 0 0.272060 -1.479018 -1.251695 15 1 0 1.101691 -1.078110 -1.818585 16 1 0 0.289843 -2.559787 -1.210685 17 16 0 1.905275 0.000112 0.515639 18 8 0 1.413840 -0.000954 1.831166 19 8 0 3.118730 -0.000003 -0.197047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346848 0.000000 3 C 2.437617 1.457705 0.000000 4 C 2.831833 2.437617 1.346848 0.000000 5 H 1.090409 2.129642 3.441146 3.922032 0.000000 6 H 2.134038 1.089353 2.184292 3.393744 2.492435 7 H 3.393743 2.184292 1.089353 2.134039 4.305430 8 H 3.922031 3.441146 2.129641 1.090409 5.012067 9 C 2.526512 2.874657 2.468679 1.472780 3.499223 10 C 3.784767 4.219566 3.673093 2.438336 4.664390 11 H 4.248560 4.938710 4.609346 3.455570 4.958241 12 H 4.661717 4.870292 4.031842 2.689155 5.614113 13 C 1.472781 2.468681 2.874659 2.526513 2.187664 14 C 2.438337 3.673095 4.219570 3.784769 2.631835 15 H 3.455573 4.609355 4.938729 4.248580 3.710964 16 H 2.689151 4.031838 4.870289 4.661714 2.419618 17 S 4.069517 4.855497 4.855464 4.069460 4.544661 18 O 4.047789 4.582315 4.582499 4.048221 4.524183 19 O 5.181057 6.092103 6.092164 5.181210 5.558516 6 7 8 9 10 6 H 0.000000 7 H 2.458964 0.000000 8 H 4.305430 2.492435 0.000000 9 C 3.962555 3.470238 2.187663 0.000000 10 C 5.306580 4.569911 2.631836 1.345652 0.000000 11 H 6.023012 5.565233 3.710970 2.155088 1.081840 12 H 5.928736 4.749641 2.419625 2.135711 1.081692 13 C 3.470239 3.962557 3.499223 1.488146 2.492785 14 C 4.569912 5.306583 4.664390 2.492789 2.958854 15 H 5.565239 6.023033 4.958263 2.802675 2.748422 16 H 4.749637 5.928733 5.614108 3.490148 4.039866 17 S 5.800461 5.800404 4.544563 2.993363 2.824728 18 O 5.388493 5.388740 4.524856 3.404928 3.605171 19 O 7.064220 7.064299 5.558762 3.944142 3.377251 11 12 13 14 15 11 H 0.000000 12 H 1.795557 0.000000 13 C 2.802656 3.490147 0.000000 14 C 2.748408 4.039863 1.345652 0.000000 15 H 2.157391 3.777659 2.155096 1.081841 0.000000 16 H 3.777650 5.120376 2.135710 1.081693 1.795553 17 S 2.693966 3.484732 2.993361 2.824656 2.693865 18 O 3.818675 4.131828 3.404608 3.604493 3.818165 19 O 2.803972 3.947995 3.944004 3.376876 2.803595 16 17 18 19 16 H 0.000000 17 S 3.484666 0.000000 18 O 4.130842 1.404322 0.000000 19 O 3.947475 1.407265 2.649584 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7709597 0.6571695 0.6320856 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4367298082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000347 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) = -0.783497502704E-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=1.49D-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= 38 RMS=4.10D-08 Max=4.29D-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 -0.000269845 -0.000005191 -0.000232975 2 6 0.000115871 -0.000007796 0.000498148 3 6 0.000115601 0.000007525 0.000497722 4 6 -0.000270273 0.000005370 -0.000233504 5 1 -0.000021427 -0.000000025 -0.000021240 6 1 0.000040797 0.000001956 0.000091442 7 1 0.000040743 -0.000002003 0.000091365 8 1 -0.000021497 0.000000043 -0.000021330 9 6 -0.000661970 0.000020017 -0.000957713 10 6 -0.001242323 -0.000120782 -0.002082740 11 1 -0.000100241 -0.000041068 -0.000144558 12 1 -0.000125071 -0.000021176 -0.000256138 13 6 -0.000661841 -0.000019409 -0.000957673 14 6 -0.001242100 0.000122022 -0.002082849 15 1 -0.000100225 0.000041182 -0.000144526 16 1 -0.000125035 0.000021319 -0.000256164 17 16 0.002469020 0.000002449 0.003608531 18 8 0.001557420 -0.000002390 0.001866992 19 8 0.000502397 -0.000002044 0.000737209 ------------------------------------------------------------------- Cartesian Forces: Max 0.003608531 RMS 0.000851787 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 = 0.002901500 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 4.15203 # 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 -1.865544 -1.416002 -0.078576 2 6 0 -2.893884 -0.729083 0.454912 3 6 0 -2.893950 0.728698 0.455306 4 6 0 -1.865688 1.415999 -0.077841 5 1 0 -1.842957 -2.506108 -0.067757 6 1 0 -3.746893 -1.229793 0.911353 7 1 0 -3.746992 1.229084 0.912041 8 1 0 -1.843204 2.506100 -0.066444 9 6 0 -0.724299 0.744339 -0.722309 10 6 0 0.263542 1.479002 -1.265114 11 1 0 1.093615 1.075643 -1.829501 12 1 0 0.279812 2.559860 -1.229622 13 6 0 -0.724197 -0.743893 -0.722651 14 6 0 0.263784 -1.478175 -1.265718 15 1 0 1.093830 -1.074461 -1.829892 16 1 0 0.280198 -2.559047 -1.230706 17 16 0 1.911328 0.000119 0.524693 18 8 0 1.422122 -0.000967 1.840760 19 8 0 3.121340 -0.000014 -0.193139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.437702 1.457781 0.000000 4 C 2.832001 2.437702 1.346830 0.000000 5 H 1.090393 2.129660 3.441243 3.922186 0.000000 6 H 2.134036 1.089345 2.184303 3.393767 2.492511 7 H 3.393766 2.184302 1.089345 2.134036 4.305463 8 H 3.922185 3.441242 2.129659 1.090393 5.012209 9 C 2.526640 2.874704 2.468686 1.472832 3.499320 10 C 3.784432 4.219416 3.673222 2.438690 4.663915 11 H 4.246252 4.937178 4.608839 3.455666 4.955415 12 H 4.662074 4.871052 4.032977 2.690388 5.614277 13 C 1.472833 2.468687 2.874707 2.526641 2.187673 14 C 2.438690 3.673224 4.219419 3.784434 2.632511 15 H 3.455669 4.608848 4.937196 4.246271 3.712068 16 H 2.690384 4.032974 4.871050 4.662072 2.421371 17 S 4.078491 4.860727 4.860694 4.078432 4.552672 18 O 4.061394 4.591148 4.591337 4.061836 4.536398 19 O 5.185282 6.093803 6.093867 5.185444 5.562415 6 7 8 9 10 6 H 0.000000 7 H 2.458877 0.000000 8 H 4.305464 2.492511 0.000000 9 C 3.962591 3.470267 2.187672 0.000000 10 C 5.306427 4.570213 2.632512 1.345435 0.000000 11 H 6.021448 5.565166 3.712073 2.154170 1.081782 12 H 5.929553 4.751088 2.421378 2.135818 1.081563 13 C 3.470268 3.962593 3.499320 1.488232 2.492219 14 C 4.570215 5.306431 4.663915 2.492222 2.957176 15 H 5.565173 6.021468 4.955435 2.800065 2.743816 16 H 4.751084 5.929550 5.614273 3.489963 4.038230 17 S 5.803245 5.803187 4.552571 3.009220 2.847051 18 O 5.393749 5.394005 4.537088 3.425190 3.630299 19 O 7.064339 7.064424 5.562676 3.952597 3.391699 11 12 13 14 15 11 H 0.000000 12 H 1.795837 0.000000 13 C 2.800048 3.489962 0.000000 14 C 2.743803 4.038227 1.345436 0.000000 15 H 2.150104 3.772431 2.154177 1.081782 0.000000 16 H 3.772423 5.118907 2.135817 1.081564 1.795833 17 S 2.714339 3.505958 3.009222 2.846986 2.714240 18 O 3.838987 4.158119 3.424865 3.629614 3.838471 19 O 2.818933 3.962516 3.952454 3.391314 2.818545 16 17 18 19 16 H 0.000000 17 S 3.505901 0.000000 18 O 4.157123 1.404050 0.000000 19 O 3.961979 1.406916 2.650300 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7588194 0.6540968 0.6309059 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1277081133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000336 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) = -0.820701615902E-02 A.U. after 12 cycles NFock= 11 Conv=0.44D-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= 38 RMS=4.07D-08 Max=4.07D-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 -0.000267916 -0.000003007 -0.000253902 2 6 0.000131103 -0.000008705 0.000483295 3 6 0.000130849 0.000008438 0.000482920 4 6 -0.000268344 0.000003200 -0.000254393 5 1 -0.000022959 0.000000057 -0.000026183 6 1 0.000042481 0.000002087 0.000088582 7 1 0.000042431 -0.000002134 0.000088517 8 1 -0.000023029 -0.000000038 -0.000026266 9 6 -0.000640043 0.000016003 -0.000928075 10 6 -0.001115380 -0.000118962 -0.001862850 11 1 -0.000092622 -0.000036234 -0.000135224 12 1 -0.000108025 -0.000018729 -0.000221066 13 6 -0.000639888 -0.000015385 -0.000927990 14 6 -0.001115079 0.000120131 -0.001862801 15 1 -0.000092599 0.000036343 -0.000135186 16 1 -0.000107980 0.000018857 -0.000221068 17 16 0.002122157 0.000002760 0.003218771 18 8 0.001555861 -0.000002503 0.001754117 19 8 0.000468983 -0.000002177 0.000738801 ------------------------------------------------------------------- Cartesian Forces: Max 0.003218771 RMS 0.000773463 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 = 0.002746053 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 4.39628 # 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 -1.867570 -1.416086 -0.080601 2 6 0 -2.892876 -0.729118 0.458602 3 6 0 -2.892943 0.728731 0.458993 4 6 0 -1.867717 1.416084 -0.079870 5 1 0 -1.845118 -2.506185 -0.070338 6 1 0 -3.743454 -1.229755 0.919620 7 1 0 -3.743557 1.229041 0.920302 8 1 0 -1.845372 2.506179 -0.069033 9 6 0 -0.729148 0.744374 -0.729338 10 6 0 0.255395 1.478143 -1.278837 11 1 0 1.085645 1.072199 -1.841011 12 1 0 0.270627 2.559055 -1.248553 13 6 0 -0.729045 -0.743922 -0.729679 14 6 0 0.255639 -1.477307 -1.279441 15 1 0 1.085862 -1.071008 -1.841398 16 1 0 0.271018 -2.558232 -1.249636 17 16 0 1.917031 0.000127 0.533534 18 8 0 1.431105 -0.000982 1.850612 19 8 0 3.123988 -0.000027 -0.188901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346818 0.000000 3 C 2.437784 1.457848 0.000000 4 C 2.832170 2.437784 1.346818 0.000000 5 H 1.090379 2.129682 3.441339 3.922346 0.000000 6 H 2.134035 1.089339 2.184311 3.393794 2.492584 7 H 3.393793 2.184310 1.089339 2.134036 4.305503 8 H 3.922345 3.441338 2.129681 1.090378 5.012365 9 C 2.526746 2.874733 2.468681 1.472868 3.499400 10 C 3.784086 4.219277 3.673378 2.439052 4.663421 11 H 4.244064 4.935746 4.608379 3.455752 4.952726 12 H 4.662375 4.871776 4.034102 2.691601 5.614377 13 C 1.472869 2.468682 2.874736 2.526747 2.187674 14 C 2.439053 3.673380 4.219281 3.784088 2.633192 15 H 3.455755 4.608388 4.935763 4.244083 3.713089 16 H 2.691597 4.034099 4.871775 4.662373 2.423115 17 S 4.087300 4.865451 4.865416 4.087238 4.560705 18 O 4.075948 4.600509 4.600704 4.076403 4.549696 19 O 5.189662 6.095365 6.095434 5.189834 5.566588 6 7 8 9 10 6 H 0.000000 7 H 2.458796 0.000000 8 H 4.305503 2.492584 0.000000 9 C 3.962611 3.470285 2.187674 0.000000 10 C 5.306291 4.570545 2.633193 1.345248 0.000000 11 H 6.019990 5.565128 3.713094 2.153315 1.081733 12 H 5.930338 4.752530 2.423121 2.135932 1.081443 13 C 3.470286 3.962613 3.499400 1.488296 2.491641 14 C 4.570547 5.306294 4.663422 2.491643 2.955451 15 H 5.565135 6.020009 4.952745 2.797598 2.739402 16 H 4.752527 5.930336 5.614373 3.489734 4.036511 17 S 5.805408 5.805349 4.560598 3.025064 2.868842 18 O 5.399323 5.399589 4.550406 3.446504 3.655620 19 O 7.064192 7.064285 5.566864 3.961422 3.406138 11 12 13 14 15 11 H 0.000000 12 H 1.796107 0.000000 13 C 2.797581 3.489733 0.000000 14 C 2.739390 4.036508 1.345249 0.000000 15 H 2.143207 3.767417 2.153322 1.081733 0.000000 16 H 3.767409 5.117287 2.135931 1.081444 1.796103 17 S 2.734777 3.526271 3.025068 2.868783 2.734681 18 O 3.859941 4.183936 3.446174 3.654926 3.859416 19 O 2.834427 3.976611 3.961273 3.405739 2.834026 16 17 18 19 16 H 0.000000 17 S 3.526224 0.000000 18 O 4.182926 1.403859 0.000000 19 O 3.976054 1.406648 2.650560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7467819 0.6510312 0.6297216 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8185609380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.854734154535E-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=9.63D-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=6.87D-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= 38 RMS=4.04D-08 Max=3.86D-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 -0.000263574 -0.000000225 -0.000266545 2 6 0.000141773 -0.000009638 0.000462471 3 6 0.000141532 0.000009379 0.000462140 4 6 -0.000264005 0.000000428 -0.000267006 5 1 -0.000024000 0.000000258 -0.000029656 6 1 0.000043426 0.000002197 0.000084646 7 1 0.000043379 -0.000002243 0.000084590 8 1 -0.000024069 -0.000000239 -0.000029731 9 6 -0.000612556 0.000012927 -0.000890361 10 6 -0.001006307 -0.000108167 -0.001669148 11 1 -0.000085402 -0.000030952 -0.000125883 12 1 -0.000094576 -0.000015922 -0.000191529 13 6 -0.000612379 -0.000012305 -0.000890235 14 6 -0.001005927 0.000109270 -0.001668956 15 1 -0.000085371 0.000031057 -0.000125838 16 1 -0.000094522 0.000016036 -0.000191512 17 16 0.001832220 0.000003027 0.002884078 18 8 0.001535486 -0.000002603 0.001644082 19 8 0.000434870 -0.000002285 0.000724394 ------------------------------------------------------------------- Cartesian Forces: Max 0.002884078 RMS 0.000704811 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 = 0.002712646 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.64053 # 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 -1.869709 -1.416165 -0.082894 2 6 0 -2.891723 -0.729148 0.462437 3 6 0 -2.891793 0.728759 0.462826 4 6 0 -1.869860 1.416165 -0.082167 5 1 0 -1.847534 -2.506265 -0.073435 6 1 0 -3.739725 -1.229721 0.928238 7 1 0 -3.739832 1.229001 0.928914 8 1 0 -1.847795 2.506261 -0.072137 9 6 0 -0.734174 0.744400 -0.736665 10 6 0 0.247355 1.477317 -1.292263 11 1 0 1.077602 1.069024 -1.852657 12 1 0 0.261790 2.558246 -1.266487 13 6 0 -0.734070 -0.743944 -0.737006 14 6 0 0.247603 -1.476472 -1.292865 15 1 0 1.077822 -1.067823 -1.853039 16 1 0 0.262187 -2.557411 -1.267569 17 16 0 1.922423 0.000137 0.542188 18 8 0 1.440714 -0.000999 1.860685 19 8 0 3.126649 -0.000042 -0.184409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346808 0.000000 3 C 2.437861 1.457908 0.000000 4 C 2.832330 2.437861 1.346808 0.000000 5 H 1.090366 2.129702 3.441429 3.922503 0.000000 6 H 2.134036 1.089334 2.184317 3.393821 2.492649 7 H 3.393821 2.184317 1.089334 2.134036 4.305544 8 H 3.922502 3.441428 2.129702 1.090365 5.012526 9 C 2.526836 2.874754 2.468672 1.472894 3.499466 10 C 3.783751 4.219156 3.673544 2.439400 4.662941 11 H 4.242036 4.934433 4.607965 3.455817 4.950226 12 H 4.662630 4.872452 4.035174 2.692748 5.614436 13 C 1.472895 2.468674 2.874756 2.526836 2.187671 14 C 2.439401 3.673547 4.219159 3.783753 2.633834 15 H 3.455821 4.607974 4.934449 4.242053 3.714003 16 H 2.692745 4.035172 4.872450 4.662629 2.424766 17 S 4.095962 4.869725 4.869688 4.095896 4.568766 18 O 4.091344 4.610348 4.610551 4.091812 4.563962 19 O 5.194160 6.096786 6.096860 5.194342 5.570993 6 7 8 9 10 6 H 0.000000 7 H 2.458722 0.000000 8 H 4.305544 2.492649 0.000000 9 C 3.962624 3.470298 2.187670 0.000000 10 C 5.306174 4.570881 2.633835 1.345086 0.000000 11 H 6.018658 5.565105 3.714007 2.152522 1.081690 12 H 5.931073 4.753909 2.424772 2.136046 1.081333 13 C 3.470299 3.962626 3.499466 1.488344 2.491085 14 C 4.570882 5.306178 4.662942 2.491087 2.953788 15 H 5.565112 6.018676 4.950245 2.795313 2.735303 16 H 4.753906 5.931071 5.614433 3.489492 4.034831 17 S 5.807021 5.806960 4.568653 3.040872 2.890177 18 O 5.405197 5.405474 4.564695 3.468716 3.681115 19 O 7.063793 7.063893 5.571287 3.970533 3.420564 11 12 13 14 15 11 H 0.000000 12 H 1.796365 0.000000 13 C 2.795297 3.489490 0.000000 14 C 2.735291 4.034829 1.345086 0.000000 15 H 2.136847 3.762755 2.152529 1.081690 0.000000 16 H 3.762747 5.115657 2.136045 1.081334 1.796361 17 S 2.755272 3.545833 3.040879 2.890124 2.755178 18 O 3.881457 4.209371 3.468378 3.680409 3.880922 19 O 2.850359 3.990382 3.970377 3.420149 2.849942 16 17 18 19 16 H 0.000000 17 S 3.545795 0.000000 18 O 4.208342 1.403737 0.000000 19 O 3.989801 1.406451 2.650432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7348502 0.6479779 0.6285297 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5095057187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.885946565171E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-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= 38 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.99D-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 -0.000256819 0.000002652 -0.000271242 2 6 0.000147799 -0.000010509 0.000436589 3 6 0.000147569 0.000010263 0.000436297 4 6 -0.000257253 -0.000002443 -0.000271676 5 1 -0.000024490 0.000000530 -0.000031659 6 1 0.000043611 0.000002281 0.000079836 7 1 0.000043568 -0.000002325 0.000079789 8 1 -0.000024558 -0.000000509 -0.000031728 9 6 -0.000581674 0.000010590 -0.000846800 10 6 -0.000912609 -0.000093667 -0.001499989 11 1 -0.000078787 -0.000025846 -0.000116989 12 1 -0.000083850 -0.000013177 -0.000166835 13 6 -0.000581474 -0.000009974 -0.000846636 14 6 -0.000912149 0.000094714 -0.001499668 15 1 -0.000078752 0.000025944 -0.000116939 16 1 -0.000083785 0.000013282 -0.000166800 17 16 0.001593826 0.000003268 0.002599609 18 8 0.001499835 -0.000002694 0.001537946 19 8 0.000399994 -0.000002380 0.000696896 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599609 RMS 0.000644628 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 = 0.002804223 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.88480 # 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 -1.871943 -1.416237 -0.085411 2 6 0 -2.890452 -0.729176 0.466362 3 6 0 -2.890525 0.728784 0.466748 4 6 0 -1.872097 1.416239 -0.084688 5 1 0 -1.850168 -2.506342 -0.076957 6 1 0 -3.735756 -1.229691 0.937092 7 1 0 -3.735867 1.228966 0.937763 8 1 0 -1.850435 2.506341 -0.075666 9 6 0 -0.739336 0.744421 -0.744225 10 6 0 0.239400 1.476554 -1.305412 11 1 0 1.069498 1.066148 -1.864407 12 1 0 0.253208 2.557476 -1.283537 13 6 0 -0.739229 -0.743959 -0.744563 14 6 0 0.239652 -1.475699 -1.306010 15 1 0 1.069723 -1.064937 -1.864783 16 1 0 0.253612 -2.556630 -1.284614 17 16 0 1.927555 0.000149 0.550691 18 8 0 1.450871 -0.001018 1.870945 19 8 0 3.129294 -0.000059 -0.179747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346800 0.000000 3 C 2.437931 1.457960 0.000000 4 C 2.832476 2.437931 1.346800 0.000000 5 H 1.090355 2.129720 3.441511 3.922649 0.000000 6 H 2.134037 1.089330 2.184322 3.393847 2.492705 7 H 3.393847 2.184322 1.089330 2.134037 4.305583 8 H 3.922649 3.441510 2.129719 1.090354 5.012682 9 C 2.526910 2.874771 2.468666 1.472914 3.499522 10 C 3.783439 4.219052 3.673709 2.439718 4.662494 11 H 4.240181 4.933242 4.607589 3.455857 4.947940 12 H 4.662849 4.873071 4.036169 2.693805 5.614470 13 C 1.472915 2.468668 2.874773 2.526911 2.187664 14 C 2.439719 3.673711 4.219055 3.783440 2.634415 15 H 3.455861 4.607598 4.933258 4.240198 3.714799 16 H 2.693802 4.036168 4.873070 4.662848 2.426284 17 S 4.104504 4.873625 4.873586 4.104433 4.576857 18 O 4.107464 4.620623 4.620832 4.107947 4.579064 19 O 5.198733 6.098067 6.098146 5.198928 5.575577 6 7 8 9 10 6 H 0.000000 7 H 2.458656 0.000000 8 H 4.305583 2.492705 0.000000 9 C 3.962635 3.470312 2.187664 0.000000 10 C 5.306076 4.571201 2.634416 1.344944 0.000000 11 H 6.017453 5.565088 3.714803 2.151790 1.081652 12 H 5.931750 4.755190 2.426290 2.136157 1.081232 13 C 3.470313 3.962637 3.499521 1.488380 2.490571 14 C 4.571203 5.306080 4.662494 2.490573 2.952253 15 H 5.565095 6.017470 4.947958 2.793228 2.731576 16 H 4.755187 5.931749 5.614467 3.489256 4.033263 17 S 5.808175 5.808112 4.576738 3.056641 2.911143 18 O 5.411360 5.411648 4.579821 3.491675 3.706766 19 O 7.063161 7.063269 5.575892 3.979847 3.434966 11 12 13 14 15 11 H 0.000000 12 H 1.796607 0.000000 13 C 2.793212 3.489254 0.000000 14 C 2.731564 4.033260 1.344944 0.000000 15 H 2.131085 3.758512 2.151796 1.081652 0.000000 16 H 3.758504 5.114106 2.136157 1.081233 1.796603 17 S 2.775845 3.564793 3.056651 2.911096 2.775752 18 O 3.903478 4.234506 3.491330 3.706045 3.902930 19 O 2.866642 4.003899 3.979683 3.434532 2.866208 16 17 18 19 16 H 0.000000 17 S 3.564765 0.000000 18 O 4.233454 1.403673 0.000000 19 O 4.003291 1.406313 2.649989 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7230299 0.6449392 0.6273276 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2007719232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.914643395907E-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=6.29D-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= 38 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.83D-09 Max=8.59D-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 -0.000247846 0.000005279 -0.000269017 2 6 0.000149427 -0.000011222 0.000406874 3 6 0.000149209 0.000010991 0.000406615 4 6 -0.000248283 -0.000005069 -0.000269430 5 1 -0.000024436 0.000000819 -0.000032338 6 1 0.000043073 0.000002337 0.000074397 7 1 0.000043033 -0.000002379 0.000074356 8 1 -0.000024504 -0.000000798 -0.000032403 9 6 -0.000549070 0.000008851 -0.000799454 10 6 -0.000832026 -0.000078733 -0.001353109 11 1 -0.000072879 -0.000021266 -0.000108790 12 1 -0.000075174 -0.000010727 -0.000146286 13 6 -0.000548851 -0.000008237 -0.000799257 14 6 -0.000831493 0.000079725 -0.001352672 15 1 -0.000072836 0.000021361 -0.000108734 16 1 -0.000075100 0.000010821 -0.000146235 17 16 0.001400650 0.000003483 0.002359502 18 8 0.001452496 -0.000002776 0.001436675 19 8 0.000364611 -0.000002459 0.000659305 ------------------------------------------------------------------- Cartesian Forces: Max 0.002359502 RMS 0.000591749 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 = 0.002996150 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 5.12908 # 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 -1.874250 -1.416300 -0.088102 2 6 0 -2.889092 -0.729199 0.470320 3 6 0 -2.889166 0.728806 0.470704 4 6 0 -1.874408 1.416304 -0.087383 5 1 0 -1.852974 -2.506414 -0.080800 6 1 0 -3.731607 -1.229665 0.946067 7 1 0 -3.731722 1.228934 0.946733 8 1 0 -1.853249 2.506415 -0.079517 9 6 0 -0.744600 0.744438 -0.751952 10 6 0 0.231506 1.475868 -1.318312 11 1 0 1.061330 1.063572 -1.876253 12 1 0 0.244808 2.556767 -1.299821 13 6 0 -0.744491 -0.743970 -0.752289 14 6 0 0.231763 -1.475004 -1.318905 15 1 0 1.061561 -1.062349 -1.876622 16 1 0 0.245221 -2.555910 -1.300891 17 16 0 1.932483 0.000162 0.559085 18 8 0 1.461498 -0.001039 1.881362 19 8 0 3.131896 -0.000078 -0.174995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346792 0.000000 3 C 2.437991 1.458005 0.000000 4 C 2.832605 2.437991 1.346792 0.000000 5 H 1.090345 2.129734 3.441584 3.922782 0.000000 6 H 2.134038 1.089327 2.184327 3.393871 2.492751 7 H 3.393870 2.184326 1.089326 2.134038 4.305618 8 H 3.922781 3.441583 2.129733 1.090345 5.012829 9 C 2.526973 2.874788 2.468663 1.472931 3.499568 10 C 3.783155 4.218964 3.673864 2.440002 4.662087 11 H 4.238500 4.932167 4.607245 3.455870 4.945869 12 H 4.663039 4.873634 4.037078 2.694762 5.614490 13 C 1.472931 2.468665 2.874789 2.526974 2.187656 14 C 2.440002 3.673866 4.218967 3.783156 2.634927 15 H 3.455874 4.607254 4.932183 4.238516 3.715483 16 H 2.694759 4.037076 4.873633 4.663038 2.427652 17 S 4.112959 4.877236 4.877196 4.112882 4.584982 18 O 4.124193 4.631295 4.631513 4.124693 4.594857 19 O 5.203339 6.099209 6.099295 5.203547 5.580280 6 7 8 9 10 6 H 0.000000 7 H 2.458599 0.000000 8 H 4.305618 2.492751 0.000000 9 C 3.962646 3.470327 2.187656 0.000000 10 C 5.305995 4.571497 2.634928 1.344818 0.000000 11 H 6.016368 5.565065 3.715486 2.151112 1.081617 12 H 5.932365 4.756358 2.427658 2.136264 1.081139 13 C 3.470328 3.962648 3.499567 1.488408 2.490107 14 C 4.571498 5.305998 4.662087 2.490109 2.950872 15 H 5.565072 6.016384 4.945886 2.791340 2.728232 16 H 4.756355 5.932364 5.614488 3.489037 4.031839 17 S 5.808972 5.808905 4.584854 3.072383 2.931834 18 O 5.417808 5.418109 4.595642 3.515245 3.732566 19 O 7.062319 7.062436 5.580618 3.989286 3.449327 11 12 13 14 15 11 H 0.000000 12 H 1.796835 0.000000 13 C 2.791325 3.489035 0.000000 14 C 2.728220 4.031837 1.344818 0.000000 15 H 2.125921 3.754702 2.151119 1.081618 0.000000 16 H 3.754694 5.112677 2.136264 1.081140 1.796831 17 S 2.796537 3.583296 3.072397 2.931793 2.796445 18 O 3.925965 4.259417 3.514890 3.731827 3.925401 19 O 2.883205 4.017209 3.989112 3.448871 2.882749 16 17 18 19 16 H 0.000000 17 S 3.583277 0.000000 18 O 4.258337 1.403654 0.000000 19 O 4.016568 1.406224 2.649308 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7113263 0.6419151 0.6261123 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8925519079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000314 0.000000 -0.000502 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) = -0.941088405204E-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=2.53D-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= 38 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-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 -0.000237025 0.000007468 -0.000261293 2 6 0.000147172 -0.000011707 0.000374683 3 6 0.000146962 0.000011492 0.000374452 4 6 -0.000237467 -0.000007257 -0.000261689 5 1 -0.000023900 0.000001084 -0.000031929 6 1 0.000041895 0.000002362 0.000068582 7 1 0.000041857 -0.000002401 0.000068547 8 1 -0.000023968 -0.000001063 -0.000031990 9 6 -0.000515992 0.000007582 -0.000750187 10 6 -0.000762583 -0.000065081 -0.001225935 11 1 -0.000067690 -0.000017351 -0.000101377 12 1 -0.000068056 -0.000008661 -0.000129219 13 6 -0.000515753 -0.000006980 -0.000749959 14 6 -0.000761979 0.000066025 -0.001225394 15 1 -0.000067641 0.000017443 -0.000101315 16 1 -0.000067974 0.000008747 -0.000129152 17 16 0.001245958 0.000003678 0.002157474 18 8 0.001396983 -0.000002852 0.001341085 19 8 0.000329202 -0.000002527 0.000614616 ------------------------------------------------------------------- Cartesian Forces: Max 0.002157474 RMS 0.000545136 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 = 0.003247295 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 5.37336 # 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 -1.876610 -1.416355 -0.090919 2 6 0 -2.887673 -0.729220 0.474259 3 6 0 -2.887750 0.728825 0.474640 4 6 0 -1.876773 1.416361 -0.090204 5 1 0 -1.855905 -2.506479 -0.084861 6 1 0 -3.727338 -1.229642 0.955054 7 1 0 -3.727457 1.228906 0.955717 8 1 0 -1.856188 2.506483 -0.083585 9 6 0 -0.749937 0.744452 -0.759790 10 6 0 0.223649 1.475262 -1.330999 11 1 0 1.053086 1.061277 -1.888203 12 1 0 0.236531 2.556127 -1.315458 13 6 0 -0.749825 -0.743977 -0.760124 14 6 0 0.223913 -1.474388 -1.331585 15 1 0 1.053323 -1.060043 -1.888563 16 1 0 0.236955 -2.555259 -1.316519 17 16 0 1.937266 0.000178 0.567414 18 8 0 1.472527 -0.001062 1.891914 19 8 0 3.134427 -0.000098 -0.170230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.438044 1.458045 0.000000 4 C 2.832716 2.438044 1.346785 0.000000 5 H 1.090337 2.129743 3.441647 3.922899 0.000000 6 H 2.134038 1.089323 2.184330 3.393890 2.492789 7 H 3.393889 2.184330 1.089323 2.134039 4.305648 8 H 3.922898 3.441646 2.129743 1.090337 5.012962 9 C 2.527026 2.874804 2.468664 1.472945 3.499606 10 C 3.782900 4.218889 3.674004 2.440249 4.661723 11 H 4.236981 4.931195 4.606923 3.455859 4.944001 12 H 4.663204 4.874141 4.037898 2.695620 5.614502 13 C 1.472946 2.468666 2.874806 2.527027 2.187647 14 C 2.440250 3.674006 4.218891 3.782901 2.635370 15 H 3.455863 4.606932 4.931210 4.236996 3.716063 16 H 2.695618 4.037896 4.874140 4.663203 2.428873 17 S 4.121361 4.880649 4.880606 4.121278 4.593140 18 O 4.141424 4.642338 4.642565 4.141943 4.611204 19 O 5.207932 6.100219 6.100311 5.208156 5.585037 6 7 8 9 10 6 H 0.000000 7 H 2.458548 0.000000 8 H 4.305648 2.492789 0.000000 9 C 3.962657 3.470343 2.187647 0.000000 10 C 5.305926 4.571761 2.635371 1.344706 0.000000 11 H 6.015387 5.565031 3.716066 2.150486 1.081585 12 H 5.932920 4.757410 2.428878 2.136365 1.081054 13 C 3.470344 3.962659 3.499605 1.488429 2.489694 14 C 4.571763 5.305929 4.661723 2.489696 2.949650 15 H 5.565038 6.015403 4.944018 2.789638 2.725254 16 H 4.757408 5.932919 5.614500 3.488839 4.030570 17 S 5.809515 5.809444 4.593002 3.088119 2.952343 18 O 5.424547 5.424862 4.612020 3.539304 3.758510 19 O 7.061294 7.061421 5.585401 3.998778 3.463626 11 12 13 14 15 11 H 0.000000 12 H 1.797047 0.000000 13 C 2.789623 3.488838 0.000000 14 C 2.725243 4.030567 1.344706 0.000000 15 H 2.121320 3.751305 2.150492 1.081585 0.000000 16 H 3.751297 5.111387 2.136365 1.081055 1.797043 17 S 2.817404 3.601470 3.088136 2.952308 2.817312 18 O 3.948896 4.284173 3.538937 3.757748 3.948313 19 O 2.899988 4.030340 3.998593 3.463144 2.899508 16 17 18 19 16 H 0.000000 17 S 3.601461 0.000000 18 O 4.283060 1.403668 0.000000 19 O 4.029661 1.406170 2.648462 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6997440 0.6389035 0.6248814 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5849791047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.965512289207E-02 A.U. after 11 cycles NFock= 10 Conv=0.66D-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= 37 RMS=3.91D-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 -0.000224862 0.000009147 -0.000249651 2 6 0.000141733 -0.000011932 0.000341372 3 6 0.000141530 0.000011737 0.000341159 4 6 -0.000225311 -0.000008937 -0.000250036 5 1 -0.000022979 0.000001294 -0.000030703 6 1 0.000040190 0.000002356 0.000062628 7 1 0.000040156 -0.000002392 0.000062599 8 1 -0.000023045 -0.000001275 -0.000030759 9 6 -0.000483358 0.000006694 -0.000700616 10 6 -0.000702580 -0.000053395 -0.001115845 11 1 -0.000063179 -0.000014103 -0.000094746 12 1 -0.000062138 -0.000006980 -0.000115021 13 6 -0.000483101 -0.000006102 -0.000700359 14 6 -0.000701910 0.000054295 -0.001115211 15 1 -0.000063123 0.000014188 -0.000094678 16 1 -0.000062053 0.000007059 -0.000114943 17 16 0.001123081 0.000003866 0.001987332 18 8 0.001336586 -0.000002929 0.001251788 19 8 0.000294361 -0.000002590 0.000565690 ------------------------------------------------------------------- Cartesian Forces: Max 0.001987332 RMS 0.000503924 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 = 0.003516159 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 5.61764 # 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 -1.879004 -1.416401 -0.093816 2 6 0 -2.886225 -0.729239 0.478131 3 6 0 -2.886305 0.728841 0.478510 4 6 0 -1.879173 1.416409 -0.093106 5 1 0 -1.858915 -2.506535 -0.089042 6 1 0 -3.723007 -1.229623 0.963959 7 1 0 -3.723130 1.228880 0.964617 8 1 0 -1.859207 2.506543 -0.087774 9 6 0 -0.755326 0.744463 -0.767688 10 6 0 0.215809 1.474732 -1.343507 11 1 0 1.044746 1.059237 -1.900272 12 1 0 0.228331 2.555557 -1.330555 13 6 0 -0.755211 -0.743982 -0.768019 14 6 0 0.216081 -1.473848 -1.344086 15 1 0 1.044992 -1.057991 -1.900621 16 1 0 0.228767 -2.554678 -1.331604 17 16 0 1.941959 0.000195 0.575721 18 8 0 1.483896 -0.001089 1.902581 19 8 0 3.136862 -0.000121 -0.165520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346777 0.000000 3 C 2.438088 1.458080 0.000000 4 C 2.832810 2.438088 1.346777 0.000000 5 H 1.090330 2.129749 3.441701 3.922999 0.000000 6 H 2.134038 1.089319 2.184333 3.393906 2.492821 7 H 3.393905 2.184333 1.089319 2.134039 4.305673 8 H 3.922998 3.441700 2.129749 1.090329 5.013078 9 C 2.527071 2.874820 2.468668 1.472958 3.499637 10 C 3.782674 4.218823 3.674127 2.440462 4.661400 11 H 4.235608 4.930312 4.606617 3.455825 4.942320 12 H 4.663350 4.874596 4.038633 2.696388 5.614510 13 C 1.472959 2.468669 2.874822 2.527072 2.187639 14 C 2.440463 3.674129 4.218826 3.782675 2.635752 15 H 3.455829 4.606626 4.930327 4.235624 3.716554 16 H 2.696386 4.038632 4.874596 4.663349 2.429958 17 S 4.129744 4.883950 4.883903 4.129654 4.601331 18 O 4.159064 4.653732 4.653969 4.159603 4.627981 19 O 5.212476 6.101105 6.101205 5.212716 5.589790 6 7 8 9 10 6 H 0.000000 7 H 2.458503 0.000000 8 H 4.305674 2.492821 0.000000 9 C 3.962669 3.470360 2.187638 0.000000 10 C 5.305865 4.571993 2.635753 1.344606 0.000000 11 H 6.014496 5.564981 3.716556 2.149905 1.081554 12 H 5.933418 4.758353 2.429963 2.136460 1.080975 13 C 3.470361 3.962670 3.499637 1.488446 2.489329 14 C 4.571994 5.305868 4.661400 2.489331 2.948580 15 H 5.564988 6.014512 4.942337 2.788104 2.722610 16 H 4.758351 5.933417 5.614509 3.488664 4.029448 17 S 5.809907 5.809831 4.601182 3.103873 2.972758 18 O 5.431588 5.431917 4.628830 3.563748 3.784598 19 O 7.060113 7.060251 5.590181 4.008259 3.477844 11 12 13 14 15 11 H 0.000000 12 H 1.797244 0.000000 13 C 2.788089 3.488662 0.000000 14 C 2.722599 4.029446 1.344606 0.000000 15 H 2.117228 3.748285 2.149912 1.081555 0.000000 16 H 3.748277 5.110235 2.136460 1.080977 1.797240 17 S 2.838503 3.619432 3.103895 2.972728 2.838411 18 O 3.972258 4.308834 3.563369 3.783810 3.971653 19 O 2.916942 4.043310 4.008063 3.477333 2.916434 16 17 18 19 16 H 0.000000 17 S 3.619432 0.000000 18 O 4.307682 1.403703 0.000000 19 O 4.042589 1.406140 2.647516 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882870 0.6359016 0.6236318 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2781328017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000313 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) = -0.988120183291E-02 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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= 36 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 -0.000211867 0.000010325 -0.000235543 2 6 0.000133848 -0.000011879 0.000308119 3 6 0.000133651 0.000011706 0.000307930 4 6 -0.000212314 -0.000010120 -0.000235919 5 1 -0.000021781 0.000001437 -0.000028933 6 1 0.000038100 0.000002319 0.000056754 7 1 0.000038067 -0.000002353 0.000056728 8 1 -0.000021853 -0.000001418 -0.000028987 9 6 -0.000451877 0.000006073 -0.000652114 10 6 -0.000650547 -0.000043757 -0.001020359 11 1 -0.000059280 -0.000011446 -0.000088843 12 1 -0.000057169 -0.000005638 -0.000103168 13 6 -0.000451609 -0.000005500 -0.000651830 14 6 -0.000649819 0.000044614 -0.001019643 15 1 -0.000059219 0.000011533 -0.000088768 16 1 -0.000057072 0.000005712 -0.000103078 17 16 0.001025736 0.000004048 0.001843327 18 8 0.001274247 -0.000003005 0.001169219 19 8 0.000260759 -0.000002649 0.000515107 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843327 RMS 0.000467406 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 = 0.003770404 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.86193 # 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 -1.881418 -1.416439 -0.096756 2 6 0 -2.884778 -0.729256 0.481895 3 6 0 -2.884860 0.728855 0.482271 4 6 0 -1.881592 1.416450 -0.096050 5 1 0 -1.861963 -2.506583 -0.093260 6 1 0 -3.718665 -1.229606 0.972700 7 1 0 -3.718792 1.228857 0.973354 8 1 0 -1.862265 2.506594 -0.092000 9 6 0 -0.760748 0.744473 -0.775605 10 6 0 0.207968 1.474271 -1.355867 11 1 0 1.036294 1.057423 -1.912475 12 1 0 0.220170 2.555052 -1.345204 13 6 0 -0.760629 -0.743985 -0.775932 14 6 0 0.208250 -1.473376 -1.356436 15 1 0 1.036549 -1.056165 -1.912813 16 1 0 0.220622 -2.554161 -1.346239 17 16 0 1.946611 0.000215 0.584040 18 8 0 1.495556 -0.001117 1.913351 19 8 0 3.139181 -0.000146 -0.160922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346769 0.000000 3 C 2.438125 1.458111 0.000000 4 C 2.832889 2.438125 1.346770 0.000000 5 H 1.090324 2.129753 3.441746 3.923084 0.000000 6 H 2.134038 1.089315 2.184335 3.393917 2.492847 7 H 3.393917 2.184335 1.089315 2.134039 4.305694 8 H 3.923083 3.441746 2.129752 1.090323 5.013178 9 C 2.527108 2.874836 2.468673 1.472970 3.499662 10 C 3.782473 4.218765 3.674232 2.440644 4.661115 11 H 4.234368 4.929506 4.606323 3.455772 4.940807 12 H 4.663479 4.875005 4.039291 2.697074 5.614517 13 C 1.472971 2.468675 2.874838 2.527109 2.187631 14 C 2.440645 3.674234 4.218767 3.782474 2.636079 15 H 3.455776 4.606332 4.929520 4.234383 3.716968 16 H 2.697071 4.039290 4.875004 4.663479 2.430922 17 S 4.138139 4.887216 4.887165 4.138041 4.609555 18 O 4.177035 4.665467 4.665715 4.177598 4.645081 19 O 5.216936 6.101877 6.101984 5.217195 5.594484 6 7 8 9 10 6 H 0.000000 7 H 2.458463 0.000000 8 H 4.305694 2.492847 0.000000 9 C 3.962680 3.470376 2.187631 0.000000 10 C 5.305810 4.572193 2.636080 1.344515 0.000000 11 H 6.013682 5.564912 3.716970 2.149365 1.081526 12 H 5.933864 4.759195 2.430927 2.136549 1.080902 13 C 3.470378 3.962681 3.499662 1.488458 2.489009 14 C 4.572194 5.305813 4.661115 2.489011 2.947648 15 H 5.564919 6.013697 4.940823 2.786721 2.720265 16 H 4.759192 5.933863 5.614515 3.488509 4.028464 17 S 5.810238 5.810157 4.609393 3.119670 2.993152 18 O 5.438944 5.439289 4.645968 3.588495 3.810832 19 O 7.058805 7.058954 5.594905 4.017678 3.491964 11 12 13 14 15 11 H 0.000000 12 H 1.797428 0.000000 13 C 2.786706 3.488507 0.000000 14 C 2.720254 4.028462 1.344515 0.000000 15 H 2.113588 3.745603 2.149372 1.081526 0.000000 16 H 3.745595 5.109213 2.136549 1.080904 1.797424 17 S 2.859887 3.637276 3.119696 2.993128 2.859794 18 O 3.996045 4.333451 3.588100 3.810015 3.995415 19 O 2.934029 4.056130 4.017468 3.491421 2.933489 16 17 18 19 16 H 0.000000 17 S 3.637286 0.000000 18 O 4.332253 1.403752 0.000000 19 O 4.055361 1.406127 2.646529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6769594 0.6329064 0.6223609 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9720568712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.100909763489E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.42D-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= 37 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 -0.000198616 0.000011056 -0.000220282 2 6 0.000124309 -0.000011599 0.000275956 3 6 0.000124116 0.000011442 0.000275768 4 6 -0.000199058 -0.000010861 -0.000220638 5 1 -0.000020419 0.000001510 -0.000026857 6 1 0.000035755 0.000002256 0.000051123 7 1 0.000035722 -0.000002289 0.000051099 8 1 -0.000020489 -0.000001493 -0.000026912 9 6 -0.000422043 0.000005690 -0.000605749 10 6 -0.000605271 -0.000035978 -0.000937285 11 1 -0.000055914 -0.000009293 -0.000083576 12 1 -0.000052951 -0.000004579 -0.000093207 13 6 -0.000421759 -0.000005125 -0.000605449 14 6 -0.000604474 0.000036800 -0.000936475 15 1 -0.000055847 0.000009378 -0.000083494 16 1 -0.000052843 0.000004648 -0.000093106 17 16 0.000948398 0.000004235 0.001720458 18 8 0.001212484 -0.000003089 0.001093483 19 8 0.000228899 -0.000002708 0.000465143 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720458 RMS 0.000435019 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 = 0.003991618 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 6.10621 # 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 -1.883839 -1.416470 -0.099708 2 6 0 -2.883356 -0.729270 0.485519 3 6 0 -2.883441 0.728868 0.485893 4 6 0 -1.884019 1.416484 -0.099007 5 1 0 -1.865015 -2.506623 -0.097449 6 1 0 -3.714360 -1.229591 0.981211 7 1 0 -3.714492 1.228836 0.981861 8 1 0 -1.865328 2.506637 -0.096198 9 6 0 -0.766187 0.744481 -0.783507 10 6 0 0.200112 1.473873 -1.368103 11 1 0 1.027713 1.055810 -1.924827 12 1 0 0.212023 2.554607 -1.359480 13 6 0 -0.766064 -0.743986 -0.783830 14 6 0 0.200404 -1.472966 -1.368660 15 1 0 1.027979 -1.054540 -1.925150 16 1 0 0.212492 -2.553704 -1.360498 17 16 0 1.951260 0.000237 0.592400 18 8 0 1.507469 -0.001149 1.924211 19 8 0 3.141368 -0.000174 -0.156480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346762 0.000000 3 C 2.438156 1.458138 0.000000 4 C 2.832954 2.438157 1.346762 0.000000 5 H 1.090318 2.129754 3.441784 3.923153 0.000000 6 H 2.134038 1.089311 2.184337 3.393926 2.492869 7 H 3.393925 2.184336 1.089311 2.134038 4.305709 8 H 3.923152 3.441784 2.129753 1.090317 5.013260 9 C 2.527139 2.874851 2.468680 1.472982 3.499682 10 C 3.782295 4.218712 3.674320 2.440799 4.660864 11 H 4.233244 4.928766 4.606037 3.455703 4.939444 12 H 4.663594 4.875371 4.039879 2.697685 5.614522 13 C 1.472983 2.468681 2.874853 2.527140 2.187625 14 C 2.440799 3.674322 4.218713 3.782296 2.636358 15 H 3.455708 4.606047 4.928780 4.233260 3.717318 16 H 2.697683 4.039877 4.875370 4.663594 2.431778 17 S 4.146571 4.890512 4.890457 4.146464 4.617812 18 O 4.195278 4.677536 4.677796 4.195866 4.662420 19 O 5.221286 6.102544 6.102661 5.221565 5.599075 6 7 8 9 10 6 H 0.000000 7 H 2.458427 0.000000 8 H 4.305709 2.492869 0.000000 9 C 3.962690 3.470392 2.187624 0.000000 10 C 5.305759 4.572362 2.636359 1.344433 0.000000 11 H 6.012933 5.564825 3.717320 2.148863 1.081499 12 H 5.934262 4.759944 2.431783 2.136632 1.080834 13 C 3.470394 3.962691 3.499681 1.488466 2.488728 14 C 4.572363 5.305761 4.660864 2.488729 2.946839 15 H 5.564832 6.012948 4.939460 2.785472 2.718186 16 H 4.759941 5.934261 5.614520 3.488374 4.027602 17 S 5.810585 5.810497 4.617635 3.135528 3.013585 18 O 5.446634 5.446996 4.663347 3.613477 3.837213 19 O 7.057395 7.057557 5.599531 4.026992 3.505971 11 12 13 14 15 11 H 0.000000 12 H 1.797598 0.000000 13 C 2.785457 3.488372 0.000000 14 C 2.718174 4.027600 1.344433 0.000000 15 H 2.110350 3.743221 2.148871 1.081499 0.000000 16 H 3.743213 5.108311 2.136632 1.080836 1.797594 17 S 2.881597 3.655077 3.135558 3.013566 2.881503 18 O 4.020251 4.358061 3.613066 3.836361 4.019592 19 O 2.951219 4.068806 4.026767 3.505391 2.950643 16 17 18 19 16 H 0.000000 17 S 3.655097 0.000000 18 O 4.356812 1.403806 0.000000 19 O 4.067984 1.406123 2.645544 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6657659 0.6299150 0.6210661 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6667850107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.102861459424E-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= 37 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 -0.000185609 0.000011423 -0.000204935 2 6 0.000113845 -0.000011140 0.000245667 3 6 0.000113657 0.000010999 0.000245495 4 6 -0.000186064 -0.000011233 -0.000205293 5 1 -0.000018987 0.000001525 -0.000024674 6 1 0.000033278 0.000002174 0.000045851 7 1 0.000033248 -0.000002204 0.000045831 8 1 -0.000019054 -0.000001510 -0.000024724 9 6 -0.000394204 0.000005463 -0.000562278 10 6 -0.000565720 -0.000029778 -0.000864748 11 1 -0.000052998 -0.000007551 -0.000078848 12 1 -0.000049327 -0.000003742 -0.000084765 13 6 -0.000393906 -0.000004911 -0.000561950 14 6 -0.000564861 0.000030566 -0.000863862 15 1 -0.000052923 0.000007631 -0.000078760 16 1 -0.000049215 0.000003806 -0.000084653 17 16 0.000886284 0.000004436 0.001614487 18 8 0.001153244 -0.000003180 0.001024593 19 8 0.000199312 -0.000002774 0.000417565 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614487 RMS 0.000406298 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 = 0.004165813 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 6.35050 # 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 -1.886258 -1.416495 -0.102651 2 6 0 -2.881980 -0.729284 0.488979 3 6 0 -2.882068 0.728879 0.489351 4 6 0 -1.886444 1.416512 -0.101955 5 1 0 -1.868046 -2.506654 -0.101562 6 1 0 -3.710129 -1.229578 0.989444 7 1 0 -3.710265 1.228817 0.990092 8 1 0 -1.868370 2.506672 -0.100319 9 6 0 -0.771635 0.744487 -0.791370 10 6 0 0.192231 1.473528 -1.380233 11 1 0 1.018994 1.054375 -1.937332 12 1 0 0.203869 2.554215 -1.373439 13 6 0 -0.771506 -0.743985 -0.791688 14 6 0 0.192536 -1.472610 -1.380776 15 1 0 1.019273 -1.053091 -1.937639 16 1 0 0.204357 -2.553300 -1.374437 17 16 0 1.955936 0.000261 0.600820 18 8 0 1.519608 -0.001184 1.935151 19 8 0 3.143414 -0.000205 -0.152224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346754 0.000000 3 C 2.438182 1.458163 0.000000 4 C 2.833006 2.438182 1.346755 0.000000 5 H 1.090312 2.129753 3.441815 3.923209 0.000000 6 H 2.134037 1.089307 2.184337 3.393931 2.492888 7 H 3.393930 2.184337 1.089307 2.134038 4.305720 8 H 3.923208 3.441815 2.129752 1.090311 5.013326 9 C 2.527165 2.874866 2.468688 1.472994 3.499696 10 C 3.782138 4.218662 3.674393 2.440930 4.660643 11 H 4.232226 4.928085 4.605759 3.455622 4.938216 12 H 4.663697 4.875698 4.040402 2.698231 5.614526 13 C 1.472995 2.468689 2.874867 2.527165 2.187619 14 C 2.440930 3.674394 4.218664 3.782139 2.636595 15 H 3.455627 4.605769 4.928099 4.232242 3.717612 16 H 2.698229 4.040400 4.875697 4.663697 2.432538 17 S 4.155060 4.893892 4.893832 4.154942 4.626100 18 O 4.213747 4.689939 4.690211 4.214363 4.679933 19 O 5.225508 6.103120 6.103246 5.225809 5.603533 6 7 8 9 10 6 H 0.000000 7 H 2.458394 0.000000 8 H 4.305720 2.492887 0.000000 9 C 3.962698 3.470408 2.187619 0.000000 10 C 5.305711 4.572505 2.636596 1.344358 0.000000 11 H 6.012242 5.564722 3.717614 2.148397 1.081474 12 H 5.934618 4.760610 2.432544 2.136710 1.080771 13 C 3.470409 3.962700 3.499696 1.488472 2.488481 14 C 4.572505 5.305712 4.660643 2.488483 2.946139 15 H 5.564729 6.012258 4.938232 2.784344 2.716340 16 H 4.760607 5.934616 5.614525 3.488255 4.026851 17 S 5.811009 5.810914 4.625906 3.151461 3.034096 18 O 5.454673 5.455054 4.680906 3.638645 3.863739 19 O 7.055906 7.056082 5.604025 4.036171 3.519854 11 12 13 14 15 11 H 0.000000 12 H 1.797755 0.000000 13 C 2.784329 3.488254 0.000000 14 C 2.716328 4.026848 1.344358 0.000000 15 H 2.107466 3.741105 2.148404 1.081474 0.000000 16 H 3.741096 5.107515 2.136710 1.080773 1.797752 17 S 2.903658 3.672890 3.151495 3.034082 2.903560 18 O 4.044867 4.382694 3.638215 3.862847 4.044174 19 O 2.968486 4.081342 4.035929 3.519233 2.967870 16 17 18 19 16 H 0.000000 17 S 3.672920 0.000000 18 O 4.381387 1.403861 0.000000 19 O 4.080460 1.406121 2.644594 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6547127 0.6269251 0.6197448 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3623574848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.104682753966E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 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 -0.000173229 0.000011507 -0.000190203 2 6 0.000103053 -0.000010552 0.000217746 3 6 0.000102868 0.000010427 0.000217582 4 6 -0.000173687 -0.000011323 -0.000190558 5 1 -0.000017566 0.000001496 -0.000022524 6 1 0.000030787 0.000002078 0.000041031 7 1 0.000030759 -0.000002105 0.000041011 8 1 -0.000017634 -0.000001481 -0.000022574 9 6 -0.000368612 0.000005350 -0.000522244 10 6 -0.000531017 -0.000024867 -0.000801159 11 1 -0.000050464 -0.000006138 -0.000074579 12 1 -0.000046193 -0.000003080 -0.000077557 13 6 -0.000368303 -0.000004812 -0.000521893 14 6 -0.000530100 0.000025622 -0.000800201 15 1 -0.000050384 0.000006216 -0.000074485 16 1 -0.000046074 0.000003139 -0.000077437 17 16 0.000835600 0.000004660 0.001522106 18 8 0.001097909 -0.000003286 0.000962290 19 8 0.000172285 -0.000002850 0.000373648 ------------------------------------------------------------------- Cartesian Forces: Max 0.001522106 RMS 0.000380845 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 = 0.004294541 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 6.59479 # 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 -1.888670 -1.416513 -0.105568 2 6 0 -2.880668 -0.729295 0.492260 3 6 0 -2.880759 0.728888 0.492630 4 6 0 -1.888863 1.416534 -0.104878 5 1 0 -1.871038 -2.506678 -0.105566 6 1 0 -3.706000 -1.229566 0.997370 7 1 0 -3.706141 1.228799 0.998014 8 1 0 -1.871374 2.506699 -0.104333 9 6 0 -0.777081 0.744492 -0.799175 10 6 0 0.184320 1.473232 -1.392267 11 1 0 1.010131 1.053097 -1.949991 12 1 0 0.195698 2.553872 -1.387122 13 6 0 -0.776948 -0.743982 -0.799488 14 6 0 0.184639 -1.472303 -1.392795 15 1 0 1.010426 -1.051799 -1.950279 16 1 0 0.196208 -2.552944 -1.388097 17 16 0 1.960660 0.000289 0.609309 18 8 0 1.531954 -0.001223 1.946163 19 8 0 3.145312 -0.000238 -0.148170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346747 0.000000 3 C 2.438202 1.458184 0.000000 4 C 2.833047 2.438203 1.346747 0.000000 5 H 1.090307 2.129751 3.441840 3.923252 0.000000 6 H 2.134037 1.089302 2.184337 3.393933 2.492904 7 H 3.393932 2.184336 1.089302 2.134037 4.305726 8 H 3.923251 3.441840 2.129750 1.090306 5.013378 9 C 2.527185 2.874879 2.468696 1.473006 3.499706 10 C 3.781998 4.218616 3.674451 2.441040 4.660449 11 H 4.231302 4.927457 4.605489 3.455531 4.937108 12 H 4.663789 4.875992 4.040869 2.698719 5.614530 13 C 1.473007 2.468697 2.874880 2.527185 2.187615 14 C 2.441040 3.674452 4.218617 3.781999 2.636797 15 H 3.455536 4.605499 4.927471 4.231318 3.717859 16 H 2.698716 4.040867 4.875990 4.663789 2.433215 17 S 4.163619 4.897393 4.897327 4.163489 4.634420 18 O 4.232412 4.702675 4.702962 4.233059 4.697579 19 O 5.229591 6.103614 6.103751 5.229917 5.607836 6 7 8 9 10 6 H 0.000000 7 H 2.458364 0.000000 8 H 4.305726 2.492904 0.000000 9 C 3.962706 3.470422 2.187614 0.000000 10 C 5.305664 4.572623 2.636799 1.344289 0.000000 11 H 6.011604 5.564605 3.717860 2.147963 1.081450 12 H 5.934935 4.761202 2.433220 2.136782 1.080712 13 C 3.470423 3.962707 3.499705 1.488474 2.488265 14 C 4.572623 5.305666 4.660449 2.488267 2.945535 15 H 5.564612 6.011619 4.937125 2.783323 2.714703 16 H 4.761199 5.934933 5.614529 3.488152 4.026196 17 S 5.811555 5.811451 4.634206 3.167474 3.054709 18 O 5.463076 5.463477 4.698601 3.663962 3.890404 19 O 7.054359 7.054550 5.608368 4.045195 3.533605 11 12 13 14 15 11 H 0.000000 12 H 1.797901 0.000000 13 C 2.783308 3.488150 0.000000 14 C 2.714691 4.026194 1.344289 0.000000 15 H 2.104896 3.739224 2.147971 1.081451 0.000000 16 H 3.739214 5.106816 2.136782 1.080713 1.797897 17 S 2.926077 3.690747 3.167514 3.054701 2.925975 18 O 4.069877 4.407367 3.663511 3.889469 4.069148 19 O 2.985811 4.093739 4.044934 3.532937 2.985150 16 17 18 19 16 H 0.000000 17 S 3.690788 0.000000 18 O 4.405994 1.403912 0.000000 19 O 4.092791 1.406120 2.643700 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6438071 0.6239353 0.6183951 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0588312765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.106388026658E-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=6.32D-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= 35 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 -0.000161772 0.000011385 -0.000176593 2 6 0.000092431 -0.000009887 0.000192494 3 6 0.000092249 0.000009776 0.000192340 4 6 -0.000162240 -0.000011206 -0.000176955 5 1 -0.000016214 0.000001440 -0.000020505 6 1 0.000028372 0.000001974 0.000036697 7 1 0.000028347 -0.000001998 0.000036680 8 1 -0.000016282 -0.000001426 -0.000020553 9 6 -0.000345364 0.000005313 -0.000485884 10 6 -0.000500468 -0.000020988 -0.000745238 11 1 -0.000048244 -0.000004995 -0.000070693 12 1 -0.000043453 -0.000002556 -0.000071357 13 6 -0.000345047 -0.000004788 -0.000485507 14 6 -0.000499493 0.000021712 -0.000744211 15 1 -0.000048158 0.000005068 -0.000070593 16 1 -0.000043330 0.000002611 -0.000071230 17 16 0.000793385 0.000004908 0.001440722 18 8 0.001047295 -0.000003404 0.000906222 19 8 0.000147985 -0.000002940 0.000334164 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440722 RMS 0.000358309 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 = 0.004381038 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 6.83907 # 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 -1.891072 -1.416527 -0.108453 2 6 0 -2.879430 -0.729306 0.495355 3 6 0 -2.879524 0.728897 0.495722 4 6 0 -1.891273 1.416551 -0.107768 5 1 0 -1.873982 -2.506695 -0.109446 6 1 0 -3.701994 -1.229555 1.004971 7 1 0 -3.702140 1.228782 1.005612 8 1 0 -1.874330 2.506720 -0.108223 9 6 0 -0.782524 0.744496 -0.806910 10 6 0 0.176378 1.472978 -1.404210 11 1 0 1.001127 1.051959 -1.962794 12 1 0 0.187504 2.553571 -1.400558 13 6 0 -0.782384 -0.743978 -0.807217 14 6 0 0.176712 -1.472036 -1.404720 15 1 0 1.001439 -1.050648 -1.963062 16 1 0 0.188039 -2.552630 -1.401506 17 16 0 1.965444 0.000320 0.617871 18 8 0 1.544496 -0.001267 1.957237 19 8 0 3.147062 -0.000275 -0.144323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346740 0.000000 3 C 2.438219 1.458203 0.000000 4 C 2.833078 2.438219 1.346741 0.000000 5 H 1.090302 2.129748 3.441860 3.923285 0.000000 6 H 2.134036 1.089297 2.184336 3.393932 2.492918 7 H 3.393931 2.184335 1.089297 2.134037 4.305729 8 H 3.923283 3.441859 2.129747 1.090301 5.013416 9 C 2.527201 2.874892 2.468705 1.473018 3.499712 10 C 3.781875 4.218574 3.674498 2.441131 4.660278 11 H 4.230464 4.926878 4.605228 3.455434 4.936109 12 H 4.663871 4.876254 4.041284 2.699154 5.614534 13 C 1.473019 2.468707 2.874893 2.527201 2.187612 14 C 2.441131 3.674499 4.218575 3.781875 2.636968 15 H 3.455439 4.605238 4.926893 4.230480 3.718065 16 H 2.699151 4.041282 4.876253 4.663871 2.433816 17 S 4.172256 4.901038 4.900965 4.172112 4.642769 18 O 4.251255 4.715747 4.716050 4.251936 4.715331 19 O 5.233532 6.104039 6.104187 5.233885 5.611973 6 7 8 9 10 6 H 0.000000 7 H 2.458337 0.000000 8 H 4.305729 2.492918 0.000000 9 C 3.962713 3.470436 2.187611 0.000000 10 C 5.305620 4.572720 2.636970 1.344227 0.000000 11 H 6.011014 5.564479 3.718067 2.147560 1.081428 12 H 5.935217 4.761728 2.433821 2.136849 1.080656 13 C 3.470437 3.962714 3.499711 1.488474 2.488075 14 C 4.572720 5.305621 4.660278 2.488077 2.945015 15 H 5.564486 6.011029 4.936126 2.782400 2.713251 16 H 4.761724 5.935216 5.614533 3.488062 4.025626 17 S 5.812253 5.812139 4.642534 3.183571 3.075434 18 O 5.471852 5.472276 4.716407 3.689403 3.917202 19 O 7.052771 7.052978 5.612550 4.054054 3.547219 11 12 13 14 15 11 H 0.000000 12 H 1.798035 0.000000 13 C 2.782384 3.488060 0.000000 14 C 2.713238 4.025624 1.344227 0.000000 15 H 2.102607 3.737551 2.147567 1.081428 0.000000 16 H 3.737542 5.106201 2.136849 1.080658 1.798031 17 S 2.948844 3.708667 3.183617 3.075430 2.948738 18 O 4.095263 4.432088 3.688929 3.916217 4.094491 19 O 3.003177 4.106000 4.053772 3.546500 3.002465 16 17 18 19 16 H 0.000000 17 S 3.708721 0.000000 18 O 4.430642 1.403959 0.000000 19 O 4.104978 1.406116 2.642872 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6330566 0.6209446 0.6170153 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7562831351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.107990393107E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 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 -0.000151366 0.000011126 -0.000164309 2 6 0.000082316 -0.000009189 0.000169987 3 6 0.000082138 0.000009094 0.000169827 4 6 -0.000151829 -0.000010955 -0.000164661 5 1 -0.000014975 0.000001365 -0.000018682 6 1 0.000026098 0.000001867 0.000032859 7 1 0.000026072 -0.000001891 0.000032842 8 1 -0.000015043 -0.000001352 -0.000018733 9 6 -0.000324503 0.000005313 -0.000453263 10 6 -0.000473449 -0.000017934 -0.000695916 11 1 -0.000046295 -0.000004062 -0.000067138 12 1 -0.000041054 -0.000002132 -0.000065993 13 6 -0.000324170 -0.000004799 -0.000452867 14 6 -0.000472419 0.000018625 -0.000694825 15 1 -0.000046204 0.000004135 -0.000067031 16 1 -0.000040919 0.000002186 -0.000065854 17 16 0.000757493 0.000005184 0.001368497 18 8 0.001001706 -0.000003541 0.000855857 19 8 0.000126403 -0.000003039 0.000299402 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368497 RMS 0.000338366 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 = 0.004437996 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 7.08336 # 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 -1.893465 -1.416537 -0.111302 2 6 0 -2.878275 -0.729315 0.498261 3 6 0 -2.878372 0.728904 0.498626 4 6 0 -1.893673 1.416563 -0.110624 5 1 0 -1.876873 -2.506707 -0.113196 6 1 0 -3.698121 -1.229545 1.012245 7 1 0 -3.698272 1.228766 1.012882 8 1 0 -1.877235 2.506735 -0.111983 9 6 0 -0.787958 0.744499 -0.814570 10 6 0 0.168403 1.472761 -1.416065 11 1 0 0.991987 1.050946 -1.975728 12 1 0 0.179287 2.553308 -1.413765 13 6 0 -0.787812 -0.743972 -0.814870 14 6 0 0.168756 -1.471807 -1.416555 15 1 0 0.992317 -1.049620 -1.975972 16 1 0 0.179849 -2.552354 -1.414684 17 16 0 1.970292 0.000356 0.626505 18 8 0 1.557227 -0.001314 1.968366 19 8 0 3.148669 -0.000316 -0.140679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346734 0.000000 3 C 2.438231 1.458219 0.000000 4 C 2.833100 2.438232 1.346734 0.000000 5 H 1.090298 2.129743 3.441875 3.923307 0.000000 6 H 2.134036 1.089292 2.184334 3.393929 2.492931 7 H 3.393928 2.184334 1.089292 2.134037 4.305730 8 H 3.923306 3.441875 2.129742 1.090297 5.013442 9 C 2.527212 2.874904 2.468715 1.473029 3.499714 10 C 3.781765 4.218534 3.674535 2.441207 4.660127 11 H 4.229703 4.926345 4.604977 3.455332 4.935208 12 H 4.663944 4.876488 4.041654 2.699542 5.614536 13 C 1.473030 2.468717 2.874905 2.527213 2.187609 14 C 2.441207 3.674535 4.218535 3.781766 2.637112 15 H 3.455338 4.604987 4.926360 4.229719 3.718237 16 H 2.699540 4.041652 4.876487 4.663944 2.434350 17 S 4.180976 4.904841 4.904761 4.180817 4.651150 18 O 4.270264 4.729152 4.729471 4.270983 4.733175 19 O 5.237333 6.104403 6.104564 5.237716 5.615944 6 7 8 9 10 6 H 0.000000 7 H 2.458311 0.000000 8 H 4.305729 2.492931 0.000000 9 C 3.962720 3.470450 2.187608 0.000000 10 C 5.305578 4.572800 2.637114 1.344169 0.000000 11 H 6.010469 5.564346 3.718239 2.147185 1.081407 12 H 5.935469 4.762194 2.434356 2.136911 1.080604 13 C 3.470451 3.962720 3.499713 1.488471 2.487909 14 C 4.572800 5.305579 4.660127 2.487910 2.944568 15 H 5.564353 6.010484 4.935225 2.781564 2.711962 16 H 4.762191 5.935467 5.614535 3.487983 4.025131 17 S 5.813120 5.812994 4.650889 3.199749 3.096267 18 O 5.481005 5.481453 4.734311 3.714952 3.944123 19 O 7.051155 7.051380 5.616568 4.062747 3.560695 11 12 13 14 15 11 H 0.000000 12 H 1.798158 0.000000 13 C 2.781547 3.487981 0.000000 14 C 2.711948 4.025129 1.344169 0.000000 15 H 2.100566 3.736065 2.147193 1.081407 0.000000 16 H 3.736055 5.105661 2.136911 1.080606 1.798154 17 S 2.971942 3.726656 3.199801 3.096270 2.971830 18 O 4.120999 4.456863 3.714453 3.943082 4.120179 19 O 3.020568 4.118127 4.062443 3.559919 3.019800 16 17 18 19 16 H 0.000000 17 S 3.726723 0.000000 18 O 4.455334 1.404000 0.000000 19 O 4.117023 1.406110 2.642113 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6224691 0.6179529 0.6156043 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4548046860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.109501685332E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=3.68D-08 Max=3.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142147 0.000010787 -0.000153519 2 6 0.000072998 -0.000008528 0.000150203 3 6 0.000072822 0.000008442 0.000150054 4 6 -0.000142624 -0.000010621 -0.000153886 5 1 -0.000013862 0.000001286 -0.000017071 6 1 0.000023997 0.000001763 0.000029486 7 1 0.000023974 -0.000001783 0.000029472 8 1 -0.000013930 -0.000001273 -0.000017117 9 6 -0.000305876 0.000005348 -0.000424199 10 6 -0.000449511 -0.000015537 -0.000652348 11 1 -0.000044566 -0.000003305 -0.000063854 12 1 -0.000038916 -0.000001795 -0.000061309 13 6 -0.000305540 -0.000004842 -0.000423775 14 6 -0.000448420 0.000016200 -0.000651189 15 1 -0.000044467 0.000003375 -0.000063744 16 1 -0.000038780 0.000001842 -0.000061164 17 16 0.000726292 0.000005490 0.001303936 18 8 0.000961102 -0.000003693 0.000810684 19 8 0.000107456 -0.000003155 0.000269341 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303936 RMS 0.000320716 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 = 0.004475703 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 7.32765 # 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 -1.895850 -1.416542 -0.114118 2 6 0 -2.877204 -0.729323 0.500984 3 6 0 -2.877305 0.728911 0.501346 4 6 0 -1.896067 1.416572 -0.113446 5 1 0 -1.879714 -2.506713 -0.116822 6 1 0 -3.694387 -1.229536 1.019198 7 1 0 -3.694543 1.228751 1.019832 8 1 0 -1.880090 2.506745 -0.115621 9 6 0 -0.793386 0.744500 -0.822152 10 6 0 0.160401 1.472575 -1.427831 11 1 0 0.982718 1.050043 -1.988775 12 1 0 0.171049 2.553077 -1.426759 13 6 0 -0.793232 -0.743965 -0.822445 14 6 0 0.160773 -1.471608 -1.428298 15 1 0 0.983069 -1.048702 -1.988993 16 1 0 0.171641 -2.552110 -1.427644 17 16 0 1.975205 0.000395 0.635204 18 8 0 1.570143 -0.001367 1.979542 19 8 0 3.150138 -0.000360 -0.137228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346728 0.000000 3 C 2.438241 1.458234 0.000000 4 C 2.833115 2.438242 1.346728 0.000000 5 H 1.090294 2.129739 3.441886 3.923321 0.000000 6 H 2.134036 1.089287 2.184332 3.393925 2.492943 7 H 3.393924 2.184331 1.089287 2.134037 4.305727 8 H 3.923320 3.441886 2.129737 1.090292 5.013459 9 C 2.527220 2.874916 2.468726 1.473041 3.499712 10 C 3.781667 4.218498 3.674563 2.441270 4.659994 11 H 4.229011 4.925854 4.604737 3.455228 4.934393 12 H 4.664009 4.876699 4.041984 2.699889 5.614538 13 C 1.473042 2.468728 2.874916 2.527221 2.187607 14 C 2.441270 3.674564 4.218498 3.781668 2.637233 15 H 3.455234 4.604748 4.925869 4.229028 3.718380 16 H 2.699886 4.041982 4.876697 4.664008 2.434825 17 S 4.189780 4.908806 4.908718 4.189604 4.659564 18 O 4.289434 4.742885 4.743223 4.290194 4.751107 19 O 5.241002 6.104716 6.104890 5.241416 5.619753 6 7 8 9 10 6 H 0.000000 7 H 2.458287 0.000000 8 H 4.305727 2.492942 0.000000 9 C 3.962726 3.470464 2.187606 0.000000 10 C 5.305539 4.572865 2.637235 1.344116 0.000000 11 H 6.009966 5.564209 3.718381 2.146837 1.081387 12 H 5.935694 4.762609 2.434831 2.136969 1.080555 13 C 3.470465 3.962726 3.499711 1.488465 2.487762 14 C 4.572865 5.305539 4.659994 2.487764 2.944184 15 H 5.564217 6.009982 4.934411 2.780807 2.710817 16 H 4.762606 5.935692 5.614537 3.487913 4.024701 17 S 5.814160 5.814021 4.659274 3.216003 3.117201 18 O 5.490532 5.491007 4.752309 3.740598 3.971154 19 O 7.049519 7.049763 5.620431 4.071280 3.574034 11 12 13 14 15 11 H 0.000000 12 H 1.798271 0.000000 13 C 2.780790 3.487911 0.000000 14 C 2.710803 4.024699 1.344116 0.000000 15 H 2.098745 3.734742 2.146846 1.081388 0.000000 16 H 3.734732 5.105187 2.136969 1.080557 1.798267 17 S 2.995340 3.744711 3.216063 3.117210 2.995221 18 O 4.147055 4.481689 3.740070 3.970051 4.146183 19 O 3.037973 4.130122 4.070951 3.573197 3.037143 16 17 18 19 16 H 0.000000 17 S 3.744792 0.000000 18 O 4.480069 1.404037 0.000000 19 O 4.128928 1.406101 2.641420 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6120516 0.6149605 0.6141610 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1544983212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.110932436029E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.11D-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 -0.000134028 0.000010407 -0.000144094 2 6 0.000064553 -0.000007904 0.000132925 3 6 0.000064377 0.000007831 0.000132769 4 6 -0.000134501 -0.000010246 -0.000144456 5 1 -0.000012890 0.000001209 -0.000015681 6 1 0.000022108 0.000001664 0.000026555 7 1 0.000022086 -0.000001683 0.000026542 8 1 -0.000012958 -0.000001196 -0.000015731 9 6 -0.000289398 0.000005379 -0.000398490 10 6 -0.000428185 -0.000013654 -0.000613726 11 1 -0.000043024 -0.000002689 -0.000060827 12 1 -0.000037019 -0.000001522 -0.000057217 13 6 -0.000289051 -0.000004884 -0.000398049 14 6 -0.000427037 0.000014287 -0.000612498 15 1 -0.000042918 0.000002757 -0.000060709 16 1 -0.000036872 0.000001568 -0.000057061 17 16 0.000698742 0.000005828 0.001246000 18 8 0.000925110 -0.000003864 0.000770097 19 8 0.000090905 -0.000003287 0.000243651 ------------------------------------------------------------------- Cartesian Forces: Max 0.001246000 RMS 0.000305075 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 = 0.004510080 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 7.57193 # 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 -1.898230 -1.416545 -0.116903 2 6 0 -2.876219 -0.729330 0.503530 3 6 0 -2.876323 0.728916 0.503890 4 6 0 -1.898456 1.416578 -0.116239 5 1 0 -1.882508 -2.506715 -0.120334 6 1 0 -3.690789 -1.229528 1.025844 7 1 0 -3.690951 1.228737 1.026476 8 1 0 -1.882900 2.506751 -0.119144 9 6 0 -0.798807 0.744500 -0.829659 10 6 0 0.152372 1.472416 -1.439507 11 1 0 0.973332 1.049238 -2.001915 12 1 0 0.162793 2.552875 -1.439551 13 6 0 -0.798645 -0.743957 -0.829943 14 6 0 0.152766 -1.471436 -1.439949 15 1 0 0.973707 -1.047882 -2.002104 16 1 0 0.163419 -2.551895 -1.440398 17 16 0 1.980180 0.000439 0.643962 18 8 0 1.583241 -0.001424 1.990754 19 8 0 3.151476 -0.000409 -0.133953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346723 0.000000 3 C 2.438248 1.458247 0.000000 4 C 2.833122 2.438248 1.346723 0.000000 5 H 1.090290 2.129733 3.441894 3.923328 0.000000 6 H 2.134037 1.089282 2.184329 3.393919 2.492953 7 H 3.393918 2.184328 1.089282 2.134038 4.305722 8 H 3.923326 3.441893 2.129732 1.090288 5.013467 9 C 2.527225 2.874927 2.468738 1.473053 3.499707 10 C 3.781580 4.218465 3.674586 2.441322 4.659876 11 H 4.228383 4.925403 4.604510 3.455124 4.933657 12 H 4.664065 4.876887 4.042278 2.700199 5.614539 13 C 1.473054 2.468740 2.874928 2.527225 2.187606 14 C 2.441322 3.674586 4.218465 3.781580 2.637334 15 H 3.455129 4.604520 4.925419 4.228400 3.718497 16 H 2.700196 4.042276 4.876885 4.664065 2.435247 17 S 4.198669 4.912931 4.912832 4.198472 4.668011 18 O 4.308761 4.756938 4.757297 4.309566 4.769129 19 O 5.244546 6.104983 6.105172 5.244996 5.623411 6 7 8 9 10 6 H 0.000000 7 H 2.458265 0.000000 8 H 4.305722 2.492952 0.000000 9 C 3.962731 3.470478 2.187605 0.000000 10 C 5.305502 4.572918 2.637336 1.344068 0.000000 11 H 6.009503 5.564073 3.718499 2.146515 1.081369 12 H 5.935894 4.762979 2.435254 2.137022 1.080509 13 C 3.470479 3.962732 3.499707 1.488457 2.487632 14 C 4.572918 5.305502 4.659876 2.487634 2.943853 15 H 5.564081 6.009519 4.933676 2.780120 2.709799 16 H 4.762975 5.935892 5.614538 3.487851 4.024327 17 S 5.815371 5.815217 4.667689 3.232329 3.138223 18 O 5.500426 5.500930 4.770403 3.766335 3.998285 19 O 7.047869 7.048134 5.624145 4.079660 3.587242 11 12 13 14 15 11 H 0.000000 12 H 1.798375 0.000000 13 C 2.780102 3.487848 0.000000 14 C 2.709784 4.024324 1.344068 0.000000 15 H 2.097119 3.733564 2.146524 1.081370 0.000000 16 H 3.733553 5.104770 2.137022 1.080511 1.798371 17 S 3.019005 3.762825 3.232397 3.138239 3.018879 18 O 4.173402 4.506563 3.765776 3.997114 4.172472 19 O 3.055381 4.141989 4.079304 3.586336 3.054482 16 17 18 19 16 H 0.000000 17 S 3.762923 0.000000 18 O 4.504842 1.404070 0.000000 19 O 4.140696 1.406090 2.640785 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6018100 0.6126872 0.6119661 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8554732529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.112291891302E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-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= 31 RMS=3.62D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.05D-09 Max=7.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126956 0.000010022 -0.000135985 2 6 0.000057051 -0.000007325 0.000117949 3 6 0.000056878 0.000007263 0.000117796 4 6 -0.000127437 -0.000009864 -0.000136360 5 1 -0.000012043 0.000001137 -0.000014487 6 1 0.000020419 0.000001570 0.000024017 7 1 0.000020398 -0.000001589 0.000024004 8 1 -0.000012113 -0.000001125 -0.000014536 9 6 -0.000274832 0.000005410 -0.000375791 10 6 -0.000409116 -0.000012175 -0.000579397 11 1 -0.000041628 -0.000002192 -0.000058013 12 1 -0.000035318 -0.000001301 -0.000053621 13 6 -0.000274475 -0.000004923 -0.000375317 14 6 -0.000407908 0.000012779 -0.000578110 15 1 -0.000041516 0.000002256 -0.000057887 16 1 -0.000035165 0.000001346 -0.000053458 17 16 0.000674013 0.000006203 0.001193755 18 8 0.000893232 -0.000004055 0.000733559 19 8 0.000076519 -0.000003436 0.000221881 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193755 RMS 0.000291174 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 = 0.004542155 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 7.81622 # 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 -1.900609 -1.416544 -0.119663 2 6 0 -2.875315 -0.729337 0.505911 3 6 0 -2.875424 0.728921 0.506268 4 6 0 -1.900844 1.416581 -0.119007 5 1 0 -1.885263 -2.506714 -0.123746 6 1 0 -3.687322 -1.229521 1.032203 7 1 0 -3.687489 1.228724 1.032832 8 1 0 -1.885671 2.506753 -0.122568 9 6 0 -0.804223 0.744499 -0.837093 10 6 0 0.144323 1.472280 -1.451092 11 1 0 0.963841 1.048517 -2.015128 12 1 0 0.154525 2.552698 -1.452149 13 6 0 -0.804053 -0.743947 -0.837368 14 6 0 0.144741 -1.471287 -1.451507 15 1 0 0.964242 -1.047146 -2.015284 16 1 0 0.155187 -2.551704 -1.452956 17 16 0 1.985211 0.000488 0.652771 18 8 0 1.596516 -0.001488 2.001996 19 8 0 3.152692 -0.000463 -0.130838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346718 0.000000 3 C 2.438252 1.458257 0.000000 4 C 2.833125 2.438253 1.346718 0.000000 5 H 1.090286 2.129728 3.441899 3.923328 0.000000 6 H 2.134038 1.089277 2.184326 3.393912 2.492962 7 H 3.393911 2.184325 1.089277 2.134039 4.305716 8 H 3.923327 3.441898 2.129726 1.090284 5.013468 9 C 2.527227 2.874939 2.468751 1.473064 3.499700 10 C 3.781502 4.218435 3.674604 2.441365 4.659771 11 H 4.227811 4.924989 4.604295 3.455020 4.932990 12 H 4.664115 4.877056 4.042542 2.700476 5.614538 13 C 1.473065 2.468752 2.874939 2.527227 2.187606 14 C 2.441364 3.674604 4.218435 3.781502 2.637418 15 H 3.455026 4.604305 4.925005 4.227829 3.718593 16 H 2.700473 4.042540 4.877054 4.664115 2.435623 17 S 4.207640 4.917207 4.917098 4.207421 4.676496 18 O 4.328245 4.771301 4.771682 4.329100 4.787246 19 O 5.247976 6.105208 6.105414 5.248464 5.626929 6 7 8 9 10 6 H 0.000000 7 H 2.458245 0.000000 8 H 4.305716 2.492961 0.000000 9 C 3.962737 3.470492 2.187605 0.000000 10 C 5.305468 4.572962 2.637420 1.344024 0.000000 11 H 6.009077 5.563938 3.718595 2.146216 1.081351 12 H 5.936074 4.763308 2.435630 2.137071 1.080466 13 C 3.470493 3.962737 3.499699 1.488447 2.487517 14 C 4.572962 5.305468 4.659770 2.487518 2.943568 15 H 5.563946 6.009093 4.933009 2.779496 2.708891 16 H 4.763304 5.936071 5.614537 3.487795 4.024000 17 S 5.816746 5.816575 4.676136 3.248722 3.159317 18 O 5.510673 5.511208 4.788599 3.792159 4.025503 19 O 7.046207 7.046495 5.627726 4.087901 3.600323 11 12 13 14 15 11 H 0.000000 12 H 1.798470 0.000000 13 C 2.779478 3.487792 0.000000 14 C 2.708876 4.023997 1.344024 0.000000 15 H 2.095663 3.732511 2.146225 1.081352 0.000000 16 H 3.732500 5.104402 2.137072 1.080469 1.798466 17 S 3.042901 3.780989 3.248799 3.159342 3.042768 18 O 4.200008 4.531481 3.791565 4.024257 4.199013 19 O 3.072780 4.153732 4.087515 3.599342 3.071807 16 17 18 19 16 H 0.000000 17 S 3.781105 0.000000 18 O 4.529649 1.404099 0.000000 19 O 4.152332 1.406077 2.640201 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5917488 0.6111797 0.6089740 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5578380608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.113588046114E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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= 31 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 -0.000120827 0.000009647 -0.000128988 2 6 0.000050477 -0.000006834 0.000104980 3 6 0.000050305 0.000006781 0.000104822 4 6 -0.000121315 -0.000009493 -0.000129367 5 1 -0.000011316 0.000001073 -0.000013477 6 1 0.000018931 0.000001489 0.000021824 7 1 0.000018907 -0.000001506 0.000021807 8 1 -0.000011386 -0.000001062 -0.000013528 9 6 -0.000261937 0.000005427 -0.000355729 10 6 -0.000391979 -0.000011012 -0.000548770 11 1 -0.000040355 -0.000001789 -0.000055400 12 1 -0.000033784 -0.000001124 -0.000050440 13 6 -0.000261573 -0.000004949 -0.000355240 14 6 -0.000390710 0.000011591 -0.000547411 15 1 -0.000040235 0.000001849 -0.000055264 16 1 -0.000033623 0.000001166 -0.000050271 17 16 0.000651541 0.000006618 0.001146455 18 8 0.000864897 -0.000004268 0.000700476 19 8 0.000063979 -0.000003603 0.000203521 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146455 RMS 0.000278764 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 = 0.004590231 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.06051 # 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 -1.902989 -1.416541 -0.122404 2 6 0 -2.874489 -0.729342 0.508138 3 6 0 -2.874601 0.728925 0.508491 4 6 0 -1.903234 1.416581 -0.121756 5 1 0 -1.887985 -2.506710 -0.127072 6 1 0 -3.683977 -1.229514 1.038297 7 1 0 -3.684150 1.228712 1.038922 8 1 0 -1.888410 2.506753 -0.125908 9 6 0 -0.809636 0.744498 -0.844459 10 6 0 0.136256 1.472163 -1.462587 11 1 0 0.954257 1.047871 -2.028393 12 1 0 0.146250 2.552541 -1.464563 13 6 0 -0.809457 -0.743937 -0.844725 14 6 0 0.136700 -1.471157 -1.462971 15 1 0 0.954687 -1.046484 -2.028514 16 1 0 0.146952 -2.551534 -1.465325 17 16 0 1.990294 0.000543 0.661624 18 8 0 1.609967 -0.001559 2.013259 19 8 0 3.153792 -0.000522 -0.127863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346713 0.000000 3 C 2.438254 1.458267 0.000000 4 C 2.833122 2.438255 1.346714 0.000000 5 H 1.090282 2.129722 3.441901 3.923324 0.000000 6 H 2.134040 1.089271 2.184322 3.393904 2.492970 7 H 3.393903 2.184321 1.089271 2.134040 4.305708 8 H 3.923322 3.441900 2.129720 1.090281 5.013463 9 C 2.527226 2.874950 2.468765 1.473076 3.499690 10 C 3.781431 4.218408 3.674618 2.441400 4.659676 11 H 4.227289 4.924608 4.604092 3.454919 4.932383 12 H 4.664159 4.877209 4.042779 2.700726 5.614536 13 C 1.473076 2.468766 2.874950 2.527226 2.187605 14 C 2.441400 3.674618 4.218407 3.781431 2.637489 15 H 3.454925 4.604103 4.924624 4.227307 3.718673 16 H 2.700723 4.042776 4.877207 4.664159 2.435960 17 S 4.216690 4.921626 4.921504 4.216445 4.685020 18 O 4.347883 4.785958 4.786364 4.348792 4.805462 19 O 5.251302 6.105395 6.105618 5.251831 5.630319 6 7 8 9 10 6 H 0.000000 7 H 2.458226 0.000000 8 H 4.305708 2.492970 0.000000 9 C 3.962742 3.470506 2.187604 0.000000 10 C 5.305437 4.572998 2.637491 1.343983 0.000000 11 H 6.008684 5.563806 3.718674 2.145939 1.081335 12 H 5.936235 4.763604 2.435967 2.137117 1.080426 13 C 3.470507 3.962742 3.499689 1.488435 2.487414 14 C 4.572998 5.305436 4.659675 2.487415 2.943320 15 H 5.563815 6.008701 4.932404 2.778928 2.708078 16 H 4.763599 5.936232 5.614535 3.487744 4.023712 17 S 5.818271 5.818081 4.684618 3.265175 3.180471 18 O 5.521256 5.521826 4.806901 3.818067 4.052799 19 O 7.044533 7.044846 5.631184 4.096014 3.613282 11 12 13 14 15 11 H 0.000000 12 H 1.798558 0.000000 13 C 2.778908 3.487741 0.000000 14 C 2.708062 4.023709 1.343983 0.000000 15 H 2.094355 3.731567 2.145949 1.081336 0.000000 16 H 3.731555 5.104075 2.137117 1.080428 1.798553 17 S 3.066995 3.799193 3.265264 3.180505 3.066853 18 O 4.226844 4.556440 3.817435 4.051470 4.225777 19 O 3.090161 4.165358 4.095595 3.612219 3.089106 16 17 18 19 16 H 0.000000 17 S 3.799331 0.000000 18 O 4.554485 1.404127 0.000000 19 O 4.163839 1.406065 2.639660 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5818711 0.6096411 0.6059830 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2616992156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.114827706710E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-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= 31 RMS=3.56D-08 Max=3.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115488 0.000009291 -0.000122970 2 6 0.000044765 -0.000006390 0.000093764 3 6 0.000044597 0.000006344 0.000093612 4 6 -0.000115980 -0.000009142 -0.000123369 5 1 -0.000010691 0.000001018 -0.000012620 6 1 0.000017625 0.000001413 0.000019918 7 1 0.000017602 -0.000001429 0.000019903 8 1 -0.000010762 -0.000001008 -0.000012672 9 6 -0.000250509 0.000005424 -0.000337940 10 6 -0.000376447 -0.000010098 -0.000521283 11 1 -0.000039178 -0.000001459 -0.000052956 12 1 -0.000032394 -0.000000982 -0.000047617 13 6 -0.000250121 -0.000004950 -0.000337418 14 6 -0.000375118 0.000010650 -0.000519855 15 1 -0.000039052 0.000001518 -0.000052818 16 1 -0.000032225 0.000001020 -0.000047437 17 16 0.000630837 0.000007076 0.001103376 18 8 0.000839527 -0.000004507 0.000670333 19 8 0.000053009 -0.000003789 0.000188049 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103376 RMS 0.000267609 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 = 0.004653359 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.30479 # 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 -1.905372 -1.416536 -0.125132 2 6 0 -2.873734 -0.729347 0.510223 3 6 0 -2.873851 0.728928 0.510573 4 6 0 -1.905629 1.416579 -0.124493 5 1 0 -1.890682 -2.506703 -0.130327 6 1 0 -3.680744 -1.229508 1.044146 7 1 0 -3.680922 1.228700 1.044768 8 1 0 -1.891125 2.506750 -0.129178 9 6 0 -0.815049 0.744495 -0.851764 10 6 0 0.128176 1.472061 -1.473990 11 1 0 0.944591 1.047289 -2.041692 12 1 0 0.137971 2.552401 -1.476804 13 6 0 -0.814860 -0.743925 -0.852019 14 6 0 0.128648 -1.471042 -1.474340 15 1 0 0.945054 -1.045887 -2.041774 16 1 0 0.138717 -2.551381 -1.477515 17 16 0 1.995423 0.000604 0.670513 18 8 0 1.623587 -0.001636 2.024537 19 8 0 3.154784 -0.000586 -0.125013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346710 0.000000 3 C 2.438255 1.458275 0.000000 4 C 2.833115 2.438256 1.346710 0.000000 5 H 1.090279 2.129716 3.441901 3.923315 0.000000 6 H 2.134042 1.089266 2.184319 3.393896 2.492978 7 H 3.393894 2.184317 1.089266 2.134042 4.305699 8 H 3.923313 3.441900 2.129714 1.090277 5.013453 9 C 2.527222 2.874961 2.468779 1.473087 3.499678 10 C 3.781366 4.218383 3.674629 2.441430 4.659590 11 H 4.226811 4.924257 4.603902 3.454820 4.931830 12 H 4.664196 4.877347 4.042993 2.700951 5.614532 13 C 1.473087 2.468780 2.874961 2.527222 2.187605 14 C 2.441429 3.674629 4.218382 3.781366 2.637548 15 H 3.454827 4.603914 4.924274 4.226830 3.718738 16 H 2.700947 4.042990 4.877344 4.664196 2.436262 17 S 4.225818 4.926176 4.926039 4.225544 4.693585 18 O 4.367673 4.800897 4.801329 4.368641 4.823783 19 O 5.254531 6.105542 6.105785 5.255106 5.633594 6 7 8 9 10 6 H 0.000000 7 H 2.458208 0.000000 8 H 4.305699 2.492977 0.000000 9 C 3.962747 3.470521 2.187604 0.000000 10 C 5.305408 4.573029 2.637551 1.343946 0.000000 11 H 6.008322 5.563679 3.718740 2.145681 1.081320 12 H 5.936380 4.763869 2.436269 2.137159 1.080388 13 C 3.470522 3.962747 3.499676 1.488420 2.487320 14 C 4.573028 5.305407 4.659589 2.487322 2.943103 15 H 5.563688 6.008339 4.931851 2.778408 2.707348 16 H 4.763865 5.936377 5.614531 3.487698 4.023458 17 S 5.819935 5.819723 4.693136 3.281685 3.201670 18 O 5.532157 5.532766 4.825317 3.844056 4.080163 19 O 7.042842 7.043182 5.634532 4.104010 3.626126 11 12 13 14 15 11 H 0.000000 12 H 1.798638 0.000000 13 C 2.778388 3.487694 0.000000 14 C 2.707331 4.023455 1.343946 0.000000 15 H 2.093176 3.730717 2.145692 1.081321 0.000000 16 H 3.730704 5.103783 2.137160 1.080391 1.798633 17 S 3.091254 3.817429 3.281786 3.201716 3.091103 18 O 4.253880 4.581435 3.843383 4.078742 4.252735 19 O 3.107516 4.176871 4.103555 3.624972 3.106371 16 17 18 19 16 H 0.000000 17 S 3.817593 0.000000 18 O 4.579346 1.404153 0.000000 19 O 4.175223 1.406052 2.639153 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5721789 0.6080717 0.6029947 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9671580738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.116016576220E-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=6.38D-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= 30 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.88D-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 -0.000110818 0.000008967 -0.000117746 2 6 0.000039843 -0.000006027 0.000084028 3 6 0.000039671 0.000005990 0.000083864 4 6 -0.000111319 -0.000008822 -0.000118151 5 1 -0.000010152 0.000000970 -0.000011894 6 1 0.000016481 0.000001349 0.000018259 7 1 0.000016460 -0.000001364 0.000018244 8 1 -0.000010225 -0.000000960 -0.000011948 9 6 -0.000240272 0.000005413 -0.000322060 10 6 -0.000362263 -0.000009374 -0.000496437 11 1 -0.000038076 -0.000001196 -0.000050669 12 1 -0.000031118 -0.000000868 -0.000045091 13 6 -0.000239880 -0.000004946 -0.000321510 14 6 -0.000360864 0.000009899 -0.000494936 15 1 -0.000037941 0.000001253 -0.000050524 16 1 -0.000030942 0.000000904 -0.000044902 17 16 0.000611530 0.000007556 0.001063892 18 8 0.000816561 -0.000004760 0.000642630 19 8 0.000043325 -0.000003984 0.000174950 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063892 RMS 0.000257495 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 = 0.004738301 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.54908 # 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 -1.907763 -1.416529 -0.127851 2 6 0 -2.873045 -0.729351 0.512177 3 6 0 -2.873166 0.728931 0.512524 4 6 0 -1.908030 1.416576 -0.127222 5 1 0 -1.893360 -2.506694 -0.133526 6 1 0 -3.677611 -1.229502 1.049774 7 1 0 -3.677796 1.228689 1.050392 8 1 0 -1.893822 2.506745 -0.132392 9 6 0 -0.820464 0.744491 -0.859012 10 6 0 0.120085 1.471972 -1.485303 11 1 0 0.934857 1.046762 -2.055008 12 1 0 0.129693 2.552276 -1.488878 13 6 0 -0.820263 -0.743913 -0.859255 14 6 0 0.120589 -1.470939 -1.485616 15 1 0 0.935354 -1.045344 -2.055047 16 1 0 0.130486 -2.551243 -1.489536 17 16 0 2.000590 0.000672 0.679434 18 8 0 1.637375 -0.001722 2.035823 19 8 0 3.155674 -0.000657 -0.122270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346706 0.000000 3 C 2.438254 1.458282 0.000000 4 C 2.833105 2.438255 1.346707 0.000000 5 H 1.090275 2.129710 3.441899 3.923303 0.000000 6 H 2.134044 1.089261 2.184314 3.393887 2.492984 7 H 3.393885 2.184313 1.089261 2.134045 4.305690 8 H 3.923301 3.441899 2.129708 1.090274 5.013439 9 C 2.527217 2.874971 2.468794 1.473097 3.499663 10 C 3.781306 4.218361 3.674639 2.441455 4.659511 11 H 4.226372 4.923934 4.603724 3.454725 4.931323 12 H 4.664229 4.877472 4.043187 2.701155 5.614526 13 C 1.473098 2.468795 2.874971 2.527216 2.187605 14 C 2.441454 3.674639 4.218360 3.781306 2.637598 15 H 3.454732 4.603736 4.923951 4.226392 3.718791 16 H 2.701151 4.043184 4.877469 4.664229 2.436534 17 S 4.235019 4.930844 4.930692 4.234712 4.702194 18 O 4.387615 4.816101 4.816562 4.388647 4.842215 19 O 5.257672 6.105650 6.105913 5.258296 5.636762 6 7 8 9 10 6 H 0.000000 7 H 2.458192 0.000000 8 H 4.305690 2.492984 0.000000 9 C 3.962752 3.470536 2.187604 0.000000 10 C 5.305381 4.573055 2.637601 1.343912 0.000000 11 H 6.007987 5.563557 3.718793 2.145442 1.081306 12 H 5.936511 4.764110 2.436542 2.137198 1.080353 13 C 3.470537 3.962752 3.499662 1.488404 2.487235 14 C 4.573053 5.305380 4.659510 2.487236 2.942911 15 H 5.563567 6.008005 4.931346 2.777932 2.706686 16 H 4.764105 5.936508 5.614526 3.487654 4.023230 17 S 5.821722 5.821486 4.701692 3.298246 3.222904 18 O 5.543358 5.544008 4.843853 3.870125 4.107586 19 O 7.041132 7.041501 5.637781 4.111898 3.638859 11 12 13 14 15 11 H 0.000000 12 H 1.798712 0.000000 13 C 2.777910 3.487650 0.000000 14 C 2.706669 4.023227 1.343911 0.000000 15 H 2.092105 3.729947 2.145453 1.081307 0.000000 16 H 3.729934 5.103519 2.137199 1.080356 1.798707 17 S 3.115648 3.835690 3.298361 3.222963 3.115488 18 O 4.281091 4.606466 3.869407 4.106066 4.279860 19 O 3.124834 4.188275 4.111405 3.637607 3.123591 16 17 18 19 16 H 0.000000 17 S 3.835881 0.000000 18 O 4.604229 1.404180 0.000000 19 O 4.186486 1.406041 2.638674 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5626730 0.6064725 0.6000101 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6743131677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.117159335111E-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= 28 RMS=3.49D-08 Max=3.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.83D-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 -0.000106673 0.000008669 -0.000113180 2 6 0.000035592 -0.000005696 0.000075537 3 6 0.000035423 0.000005665 0.000075372 4 6 -0.000107184 -0.000008528 -0.000113605 5 1 -0.000009683 0.000000930 -0.000011275 6 1 0.000015481 0.000001290 0.000016803 7 1 0.000015461 -0.000001303 0.000016787 8 1 -0.000009758 -0.000000920 -0.000011329 9 6 -0.000231040 0.000005382 -0.000307752 10 6 -0.000349151 -0.000008803 -0.000473775 11 1 -0.000037031 -0.000000981 -0.000048519 12 1 -0.000029936 -0.000000776 -0.000042805 13 6 -0.000230637 -0.000004918 -0.000307174 14 6 -0.000347681 0.000009301 -0.000472196 15 1 -0.000036888 0.000001036 -0.000048368 16 1 -0.000029751 0.000000809 -0.000042607 17 16 0.000593284 0.000008077 0.001027380 18 8 0.000795499 -0.000005036 0.000616929 19 8 0.000034672 -0.000004197 0.000163777 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027380 RMS 0.000248228 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 = 0.004843115 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.79337 # 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 -1.910161 -1.416521 -0.130568 2 6 0 -2.872415 -0.729355 0.514011 3 6 0 -2.872541 0.728933 0.514354 4 6 0 -1.910440 1.416572 -0.129949 5 1 0 -1.896024 -2.506684 -0.136681 6 1 0 -3.674570 -1.229497 1.055198 7 1 0 -3.674760 1.228679 1.055813 8 1 0 -1.896506 2.506739 -0.135564 9 6 0 -0.825881 0.744487 -0.866209 10 6 0 0.111987 1.471893 -1.496526 11 1 0 0.925064 1.046281 -2.068325 12 1 0 0.121420 2.552163 -1.500796 13 6 0 -0.825668 -0.743900 -0.866439 14 6 0 0.112525 -1.470846 -1.496799 15 1 0 0.925599 -1.044848 -2.068317 16 1 0 0.122264 -2.551116 -1.501394 17 16 0 2.005790 0.000747 0.688382 18 8 0 1.651325 -0.001815 2.047111 19 8 0 3.156464 -0.000735 -0.119622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346704 0.000000 3 C 2.438252 1.458288 0.000000 4 C 2.833092 2.438254 1.346704 0.000000 5 H 1.090272 2.129704 3.441897 3.923288 0.000000 6 H 2.134047 1.089255 2.184310 3.393877 2.492991 7 H 3.393875 2.184308 1.089256 2.134047 4.305680 8 H 3.923286 3.441896 2.129702 1.090270 5.013423 9 C 2.527209 2.874981 2.468809 1.473108 3.499648 10 C 3.781251 4.218341 3.674648 2.441476 4.659438 11 H 4.225966 4.923635 4.603558 3.454634 4.930857 12 H 4.664257 4.877586 4.043365 2.701341 5.614519 13 C 1.473109 2.468810 2.874981 2.527209 2.187605 14 C 2.441475 3.674647 4.218340 3.781250 2.637642 15 H 3.454641 4.603570 4.923653 4.225988 3.718836 16 H 2.701337 4.043361 4.877584 4.664257 2.436782 17 S 4.244290 4.935619 4.935449 4.243947 4.710849 18 O 4.407705 4.831556 4.832050 4.408808 4.860762 19 O 5.260728 6.105715 6.106001 5.261405 5.639833 6 7 8 9 10 6 H 0.000000 7 H 2.458176 0.000000 8 H 4.305680 2.492990 0.000000 9 C 3.962757 3.470551 2.187604 0.000000 10 C 5.305357 4.573078 2.637645 1.343880 0.000000 11 H 6.007677 5.563442 3.718839 2.145220 1.081292 12 H 5.936631 4.764330 2.436791 2.137234 1.080320 13 C 3.470551 3.962756 3.499646 1.488387 2.487156 14 C 4.573076 5.305355 4.659437 2.487157 2.942739 15 H 5.563451 6.007696 4.930880 2.777492 2.706084 16 H 4.764324 5.936628 5.614519 3.487612 4.023025 17 S 5.823619 5.823356 4.710286 3.314854 3.244161 18 O 5.554840 5.555535 4.862512 3.896274 4.135062 19 O 7.039395 7.039796 5.640939 4.119686 3.651484 11 12 13 14 15 11 H 0.000000 12 H 1.798781 0.000000 13 C 2.777470 3.487608 0.000000 14 C 2.706065 4.023021 1.343880 0.000000 15 H 2.091129 3.729245 2.145232 1.081294 0.000000 16 H 3.729231 5.103279 2.137235 1.080323 1.798775 17 S 3.140150 3.853968 3.314985 3.244235 3.139980 18 O 4.308454 4.631529 3.895505 4.133432 4.307128 19 O 3.142106 4.199574 4.119151 3.650125 3.140755 16 17 18 19 16 H 0.000000 17 S 3.854191 0.000000 18 O 4.629130 1.404207 0.000000 19 O 4.197631 1.406031 2.638215 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5533535 0.6048445 0.5970306 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3832559365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.118259759378E-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= 28 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 -0.000102967 0.000008397 -0.000109119 2 6 0.000031943 -0.000005432 0.000068058 3 6 0.000031778 0.000005410 0.000067891 4 6 -0.000103491 -0.000008262 -0.000109565 5 1 -0.000009277 0.000000894 -0.000010743 6 1 0.000014601 0.000001240 0.000015512 7 1 0.000014581 -0.000001252 0.000015497 8 1 -0.000009352 -0.000000885 -0.000010801 9 6 -0.000222570 0.000005355 -0.000294704 10 6 -0.000336902 -0.000008350 -0.000452893 11 1 -0.000036018 -0.000000806 -0.000046472 12 1 -0.000028834 -0.000000704 -0.000040730 13 6 -0.000222153 -0.000004894 -0.000294094 14 6 -0.000335358 0.000008820 -0.000451236 15 1 -0.000035868 0.000000859 -0.000046317 16 1 -0.000028640 0.000000734 -0.000040521 17 16 0.000575803 0.000008648 0.000993283 18 8 0.000775902 -0.000005339 0.000592818 19 8 0.000026822 -0.000004433 0.000154136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993283 RMS 0.000239634 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 = 0.004971375 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.03766 # 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 -1.912569 -1.416511 -0.133286 2 6 0 -2.871838 -0.729358 0.515735 3 6 0 -2.871970 0.728935 0.516074 4 6 0 -1.912861 1.416566 -0.132678 5 1 0 -1.898681 -2.506673 -0.139803 6 1 0 -3.671608 -1.229492 1.060436 7 1 0 -3.671805 1.228669 1.061048 8 1 0 -1.899185 2.506731 -0.138704 9 6 0 -0.831302 0.744482 -0.873358 10 6 0 0.103886 1.471821 -1.507661 11 1 0 0.915222 1.045840 -2.081628 12 1 0 0.113154 2.552059 -1.512565 13 6 0 -0.831077 -0.743886 -0.873574 14 6 0 0.104460 -1.470761 -1.507890 15 1 0 0.915799 -1.044391 -2.081570 16 1 0 0.114054 -2.550998 -1.513098 17 16 0 2.011018 0.000831 0.697353 18 8 0 1.665436 -0.001919 2.058398 19 8 0 3.157157 -0.000820 -0.117058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346701 0.000000 3 C 2.438249 1.458293 0.000000 4 C 2.833078 2.438251 1.346702 0.000000 5 H 1.090269 2.129698 3.441893 3.923271 0.000000 6 H 2.134050 1.089250 2.184305 3.393868 2.492997 7 H 3.393865 2.184303 1.089250 2.134050 4.305669 8 H 3.923269 3.441892 2.129696 1.090267 5.013404 9 C 2.527200 2.874991 2.468824 1.473118 3.499630 10 C 3.781198 4.218323 3.674656 2.441495 4.659369 11 H 4.225591 4.923358 4.603402 3.454548 4.930424 12 H 4.664281 4.877691 4.043528 2.701512 5.614510 13 C 1.473118 2.468825 2.874990 2.527199 2.187606 14 C 2.441493 3.674655 4.218321 3.781198 2.637679 15 H 3.454555 4.603415 4.923376 4.225613 3.718874 16 H 2.701508 4.043525 4.877689 4.664281 2.437008 17 S 4.253629 4.940491 4.940300 4.253244 4.719551 18 O 4.427942 4.847250 4.847779 4.429122 4.879428 19 O 5.263703 6.105733 6.106044 5.264438 5.642811 6 7 8 9 10 6 H 0.000000 7 H 2.458161 0.000000 8 H 4.305669 2.492996 0.000000 9 C 3.962761 3.470565 2.187605 0.000000 10 C 5.305334 4.573098 2.637683 1.343852 0.000000 11 H 6.007389 5.563332 3.718877 2.145013 1.081280 12 H 5.936740 4.764531 2.437018 2.137268 1.080288 13 C 3.470566 3.962760 3.499628 1.488368 2.487082 14 C 4.573096 5.305332 4.659368 2.487084 2.942583 15 H 5.563342 6.007409 4.930449 2.777085 2.705531 16 H 4.764525 5.936737 5.614510 3.487572 4.022836 17 S 5.825613 5.825319 4.718921 3.331506 3.265433 18 O 5.566588 5.567333 4.881301 3.922500 4.162586 19 O 7.037625 7.038061 5.644012 4.127380 3.664002 11 12 13 14 15 11 H 0.000000 12 H 1.798845 0.000000 13 C 2.777062 3.487568 0.000000 14 C 2.705511 4.022832 1.343851 0.000000 15 H 2.090231 3.728600 2.145025 1.081282 0.000000 16 H 3.728585 5.103057 2.137269 1.080292 1.798839 17 S 3.164735 3.872259 3.331654 3.265524 3.164555 18 O 4.335947 4.656625 3.921677 4.160836 4.334518 19 O 3.159320 4.210770 4.126799 3.662526 3.157853 16 17 18 19 16 H 0.000000 17 S 3.872518 0.000000 18 O 4.654050 1.404236 0.000000 19 O 4.208659 1.406024 2.637773 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5442199 0.6031889 0.5940574 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0940731479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.119320822042E-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=6.41D-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= 28 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 -0.000099583 0.000008150 -0.000105471 2 6 0.000028781 -0.000005190 0.000061422 3 6 0.000028611 0.000005174 0.000061246 4 6 -0.000100118 -0.000008016 -0.000105934 5 1 -0.000008911 0.000000864 -0.000010276 6 1 0.000013821 0.000001197 0.000014358 7 1 0.000013804 -0.000001209 0.000014344 8 1 -0.000008988 -0.000000854 -0.000010335 9 6 -0.000214715 0.000005296 -0.000282668 10 6 -0.000325283 -0.000007972 -0.000433416 11 1 -0.000035028 -0.000000667 -0.000044524 12 1 -0.000027794 -0.000000645 -0.000038817 13 6 -0.000214280 -0.000004843 -0.000282018 14 6 -0.000323662 0.000008420 -0.000431678 15 1 -0.000034869 0.000000714 -0.000044359 16 1 -0.000027589 0.000000674 -0.000038597 17 16 0.000558860 0.000009255 0.000961102 18 8 0.000757375 -0.000005666 0.000569942 19 8 0.000019569 -0.000004682 0.000145680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961102 RMS 0.000231561 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 = 0.005119934 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.28195 # 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 -1.914988 -1.416501 -0.136009 2 6 0 -2.871310 -0.729360 0.517356 3 6 0 -2.871447 0.728937 0.517691 4 6 0 -1.915294 1.416560 -0.135414 5 1 0 -1.901335 -2.506661 -0.142903 6 1 0 -3.668719 -1.229487 1.065504 7 1 0 -3.668923 1.228659 1.066112 8 1 0 -1.901861 2.506723 -0.141823 9 6 0 -0.836727 0.744476 -0.880465 10 6 0 0.095784 1.471756 -1.518708 11 1 0 0.905343 1.045432 -2.094905 12 1 0 0.104899 2.551962 -1.524194 13 6 0 -0.836489 -0.743871 -0.880665 14 6 0 0.096398 -1.470682 -1.518890 15 1 0 0.905964 -1.043968 -2.094792 16 1 0 0.105860 -2.550889 -1.524656 17 16 0 2.016269 0.000924 0.706344 18 8 0 1.679705 -0.002032 2.069679 19 8 0 3.157753 -0.000913 -0.114570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346700 0.000000 3 C 2.438246 1.458297 0.000000 4 C 2.833062 2.438248 1.346700 0.000000 5 H 1.090267 2.129692 3.441888 3.923253 0.000000 6 H 2.134053 1.089245 2.184300 3.393858 2.493003 7 H 3.393855 2.184298 1.089245 2.134054 4.305658 8 H 3.923250 3.441887 2.129690 1.090264 5.013384 9 C 2.527189 2.875000 2.468839 1.473127 3.499611 10 C 3.781149 4.218307 3.674664 2.441512 4.659304 11 H 4.225240 4.923099 4.603256 3.454466 4.930022 12 H 4.664301 4.877789 4.043680 2.701671 5.614499 13 C 1.473128 2.468840 2.874999 2.527189 2.187606 14 C 2.441510 3.674663 4.218304 3.781148 2.637713 15 H 3.454473 4.603270 4.923118 4.225264 3.718907 16 H 2.701666 4.043676 4.877785 4.664301 2.437217 17 S 4.263031 4.945448 4.945236 4.262601 4.728300 18 O 4.448325 4.863173 4.863740 4.449590 4.898217 19 O 5.266597 6.105699 6.106036 5.267396 5.645701 6 7 8 9 10 6 H 0.000000 7 H 2.458147 0.000000 8 H 4.305658 2.493002 0.000000 9 C 3.962765 3.470580 2.187605 0.000000 10 C 5.305313 4.573117 2.637717 1.343825 0.000000 11 H 6.007120 5.563228 3.718910 2.144819 1.081268 12 H 5.936841 4.764718 2.437228 2.137300 1.080259 13 C 3.470581 3.962764 3.499609 1.488347 2.487012 14 C 4.573115 5.305310 4.659303 2.487014 2.942438 15 H 5.563238 6.007141 4.930048 2.776706 2.705020 16 H 4.764712 5.936838 5.614500 3.487533 4.022661 17 S 5.827692 5.827364 4.727595 3.348196 3.286710 18 O 5.578589 5.579387 4.900225 3.948804 4.190152 19 O 7.035815 7.036288 5.647006 4.134981 3.676413 11 12 13 14 15 11 H 0.000000 12 H 1.798904 0.000000 13 C 2.776681 3.487528 0.000000 14 C 2.704998 4.022657 1.343824 0.000000 15 H 2.089400 3.728003 2.144832 1.081270 0.000000 16 H 3.727986 5.102851 2.137302 1.080263 1.798898 17 S 3.189381 3.890557 3.348364 3.286821 3.189191 18 O 4.363552 4.681754 3.947922 4.188272 4.362009 19 O 3.176463 4.221864 4.134350 3.674810 3.174869 16 17 18 19 16 H 0.000000 17 S 3.890858 0.000000 18 O 4.678985 1.404267 0.000000 19 O 4.219570 1.406019 2.637341 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5352714 0.6015066 0.5910916 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8068464682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000370 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120344800205E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-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= 28 RMS=3.38D-08 Max=3.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.67D-09 Max=7.00D-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 -0.000096445 0.000007925 -0.000102125 2 6 0.000026027 -0.000004994 0.000055467 3 6 0.000025853 0.000004986 0.000055274 4 6 -0.000096992 -0.000007797 -0.000102602 5 1 -0.000008582 0.000000836 -0.000009865 6 1 0.000013121 0.000001158 0.000013308 7 1 0.000013102 -0.000001168 0.000013293 8 1 -0.000008661 -0.000000829 -0.000009929 9 6 -0.000207295 0.000005247 -0.000271384 10 6 -0.000314134 -0.000007672 -0.000415048 11 1 -0.000034047 -0.000000548 -0.000042650 12 1 -0.000026794 -0.000000599 -0.000037033 13 6 -0.000206848 -0.000004792 -0.000270708 14 6 -0.000312428 0.000008089 -0.000413219 15 1 -0.000033875 0.000000596 -0.000042476 16 1 -0.000026581 0.000000624 -0.000036802 17 16 0.000542251 0.000009909 0.000930394 18 8 0.000739586 -0.000006018 0.000547993 19 8 0.000012743 -0.000004955 0.000138113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930394 RMS 0.000223880 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 = 0.005292738 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.52624 # 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 -1.917419 -1.416491 -0.138741 2 6 0 -2.870826 -0.729363 0.518880 3 6 0 -2.870968 0.728938 0.519211 4 6 0 -1.917739 1.416554 -0.138159 5 1 0 -1.903989 -2.506648 -0.145988 6 1 0 -3.665895 -1.229483 1.070413 7 1 0 -3.666106 1.228650 1.071016 8 1 0 -1.904539 2.506714 -0.144930 9 6 0 -0.842158 0.744470 -0.887532 10 6 0 0.087684 1.471694 -1.529668 11 1 0 0.895434 1.045053 -2.108144 12 1 0 0.096656 2.551872 -1.535689 13 6 0 -0.841904 -0.743855 -0.887715 14 6 0 0.088342 -1.470608 -1.529798 15 1 0 0.896106 -1.043573 -2.107970 16 1 0 0.097683 -2.550785 -1.536073 17 16 0 2.021537 0.001028 0.715355 18 8 0 1.694132 -0.002157 2.080951 19 8 0 3.158249 -0.001015 -0.112150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.438242 1.458301 0.000000 4 C 2.833044 2.438244 1.346699 0.000000 5 H 1.090264 2.129687 3.441882 3.923233 0.000000 6 H 2.134056 1.089240 2.184295 3.393848 2.493009 7 H 3.393845 2.184293 1.089240 2.134057 4.305648 8 H 3.923231 3.441881 2.129685 1.090261 5.013362 9 C 2.527177 2.875009 2.468854 1.473136 3.499591 10 C 3.781101 4.218292 3.674672 2.441528 4.659242 11 H 4.224912 4.922857 4.603120 3.454388 4.929645 12 H 4.664318 4.877879 4.043822 2.701818 5.614487 13 C 1.473137 2.468855 2.875007 2.527177 2.187606 14 C 2.441525 3.674671 4.218289 3.781100 2.637744 15 H 3.454396 4.603134 4.922877 4.224938 3.718937 16 H 2.701814 4.043818 4.877876 4.664318 2.437412 17 S 4.272494 4.950484 4.950246 4.272013 4.737099 18 O 4.468856 4.879317 4.879925 4.470213 4.917134 19 O 5.269410 6.105607 6.105973 5.270278 5.648504 6 7 8 9 10 6 H 0.000000 7 H 2.458133 0.000000 8 H 4.305648 2.493008 0.000000 9 C 3.962768 3.470594 2.187605 0.000000 10 C 5.305293 4.573135 2.637749 1.343800 0.000000 11 H 6.006868 5.563130 3.718940 2.144637 1.081258 12 H 5.936935 4.764893 2.437423 2.137330 1.080232 13 C 3.470595 3.962767 3.499589 1.488326 2.486945 14 C 4.573132 5.305290 4.659241 2.486947 2.942302 15 H 5.563141 6.006889 4.929673 2.776351 2.704542 16 H 4.764885 5.936931 5.614488 3.487494 4.022497 17 S 5.829847 5.829479 4.736310 3.364922 3.307987 18 O 5.590833 5.591690 4.919290 3.975187 4.217758 19 O 7.033956 7.034471 5.649921 4.142490 3.688713 11 12 13 14 15 11 H 0.000000 12 H 1.798960 0.000000 13 C 2.776325 3.487489 0.000000 14 C 2.704520 4.022492 1.343799 0.000000 15 H 2.088626 3.727445 2.144651 1.081260 0.000000 16 H 3.727428 5.102657 2.137332 1.080236 1.798953 17 S 3.214069 3.908858 3.365112 3.308121 3.213868 18 O 4.391251 4.706918 3.974239 4.215735 4.389585 19 O 3.193522 4.232853 4.141804 3.686971 3.191789 16 17 18 19 16 H 0.000000 17 S 3.909206 0.000000 18 O 4.703937 1.404300 0.000000 19 O 4.230360 1.406016 2.636918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5265073 0.5997988 0.5881343 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5216536067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.121333378997E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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= 27 RMS=3.34D-08 Max=3.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.62D-09 Max=6.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093473 0.000007718 -0.000098974 2 6 0.000023590 -0.000004834 0.000050042 3 6 0.000023416 0.000004832 0.000049840 4 6 -0.000094032 -0.000007593 -0.000099483 5 1 -0.000008283 0.000000812 -0.000009499 6 1 0.000012483 0.000001122 0.000012340 7 1 0.000012465 -0.000001131 0.000012326 8 1 -0.000008363 -0.000000806 -0.000009564 9 6 -0.000200192 0.000005185 -0.000260697 10 6 -0.000303289 -0.000007411 -0.000397498 11 1 -0.000033061 -0.000000452 -0.000040835 12 1 -0.000025828 -0.000000561 -0.000035352 13 6 -0.000199728 -0.000004732 -0.000259983 14 6 -0.000301492 0.000007800 -0.000395574 15 1 -0.000032882 0.000000498 -0.000040655 16 1 -0.000025602 0.000000586 -0.000035110 17 16 0.000525802 0.000010594 0.000900760 18 8 0.000722266 -0.000006388 0.000526711 19 8 0.000006202 -0.000005240 0.000131202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900760 RMS 0.000216478 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 = 0.005492044 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.77052 # 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 -1.919862 -1.416479 -0.141485 2 6 0 -2.870383 -0.729364 0.520314 3 6 0 -2.870531 0.728939 0.520640 4 6 0 -1.920198 1.416546 -0.140917 5 1 0 -1.906647 -2.506634 -0.149066 6 1 0 -3.663132 -1.229479 1.075172 7 1 0 -3.663349 1.228641 1.075771 8 1 0 -1.907223 2.506705 -0.148031 9 6 0 -0.847593 0.744463 -0.894561 10 6 0 0.079590 1.471636 -1.540541 11 1 0 0.885506 1.044697 -2.121332 12 1 0 0.088429 2.551786 -1.547054 13 6 0 -0.847323 -0.743840 -0.894726 14 6 0 0.080296 -1.470536 -1.540614 15 1 0 0.886232 -1.043202 -2.121092 16 1 0 0.089528 -2.550686 -1.547355 17 16 0 2.026819 0.001142 0.724383 18 8 0 1.708718 -0.002295 2.092213 19 8 0 3.158643 -0.001127 -0.109796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.438237 1.458304 0.000000 4 C 2.833026 2.438240 1.346698 0.000000 5 H 1.090261 2.129682 3.441876 3.923213 0.000000 6 H 2.134060 1.089235 2.184290 3.393839 2.493015 7 H 3.393835 2.184288 1.089235 2.134061 4.305637 8 H 3.923210 3.441875 2.129679 1.090259 5.013339 9 C 2.527164 2.875016 2.468869 1.473145 3.499571 10 C 3.781055 4.218278 3.674680 2.441543 4.659182 11 H 4.224603 4.922630 4.602991 3.454314 4.929290 12 H 4.664332 4.877964 4.043955 2.701957 5.614474 13 C 1.473146 2.468870 2.875014 2.527164 2.187606 14 C 2.441540 3.674679 4.218274 3.781054 2.637773 15 H 3.454323 4.603007 4.922651 4.224630 3.718964 16 H 2.701952 4.043951 4.877960 4.664333 2.437595 17 S 4.282017 4.955590 4.955324 4.281478 4.745947 18 O 4.489534 4.895678 4.896332 4.490992 4.936184 19 O 5.272138 6.105450 6.105848 5.273081 5.651218 6 7 8 9 10 6 H 0.000000 7 H 2.458119 0.000000 8 H 4.305637 2.493014 0.000000 9 C 3.962771 3.470608 2.187605 0.000000 10 C 5.305275 4.573153 2.637778 1.343778 0.000000 11 H 6.006631 5.563037 3.718967 2.144467 1.081248 12 H 5.937023 4.765057 2.437606 2.137358 1.080206 13 C 3.470608 3.962769 3.499568 1.488303 2.486881 14 C 4.573149 5.305271 4.659180 2.486883 2.942172 15 H 5.563048 6.006653 4.929320 2.776018 2.704094 16 H 4.765049 5.937018 5.614474 3.487456 4.022340 17 S 5.832068 5.831658 4.745064 3.381678 3.329255 18 O 5.603313 5.604235 4.938501 4.001648 4.245401 19 O 7.032041 7.032600 5.652758 4.149902 3.700896 11 12 13 14 15 11 H 0.000000 12 H 1.799012 0.000000 13 C 2.775990 3.487451 0.000000 14 C 2.704070 4.022336 1.343777 0.000000 15 H 2.087899 3.726922 2.144482 1.081250 0.000000 16 H 3.726903 5.102472 2.137360 1.080210 1.799005 17 S 3.238780 3.927158 3.381893 3.329414 3.238568 18 O 4.419030 4.732117 4.000630 4.243221 4.417229 19 O 3.210479 4.243735 4.149156 3.699003 3.208595 16 17 18 19 16 H 0.000000 17 S 3.927558 0.000000 18 O 4.728904 1.404336 0.000000 19 O 4.241025 1.406017 2.636499 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5179266 0.5980664 0.5851866 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2385681970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000373 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122287751103E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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= 27 RMS=3.29D-08 Max=3.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.57D-09 Max=6.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090639 0.000007521 -0.000096021 2 6 0.000021410 -0.000004675 0.000045056 3 6 0.000021237 0.000004681 0.000044849 4 6 -0.000091220 -0.000007398 -0.000096554 5 1 -0.000007997 0.000000791 -0.000009154 6 1 0.000011893 0.000001091 0.000011443 7 1 0.000011875 -0.000001099 0.000011426 8 1 -0.000008080 -0.000000784 -0.000009222 9 6 -0.000193269 0.000005120 -0.000250388 10 6 -0.000292630 -0.000007188 -0.000380579 11 1 -0.000032063 -0.000000371 -0.000039061 12 1 -0.000024882 -0.000000532 -0.000033749 13 6 -0.000192787 -0.000004669 -0.000249629 14 6 -0.000290739 0.000007552 -0.000378558 15 1 -0.000031871 0.000000413 -0.000038871 16 1 -0.000024646 0.000000553 -0.000033494 17 16 0.000509399 0.000011312 0.000871889 18 8 0.000705200 -0.000006780 0.000505829 19 8 -0.000000192 -0.000005537 0.000124788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871889 RMS 0.000209268 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 = 0.005717956 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.01481 # 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 -1.922319 -1.416468 -0.144243 2 6 0 -2.869978 -0.729366 0.521659 3 6 0 -2.870132 0.728940 0.521979 4 6 0 -1.922671 1.416539 -0.143691 5 1 0 -1.909311 -2.506621 -0.152144 6 1 0 -3.660424 -1.229474 1.079788 7 1 0 -3.660648 1.228632 1.080383 8 1 0 -1.909914 2.506695 -0.151134 9 6 0 -0.853032 0.744456 -0.901554 10 6 0 0.071505 1.471580 -1.551327 11 1 0 0.875567 1.044361 -2.134459 12 1 0 0.080221 2.551704 -1.558296 13 6 0 -0.852744 -0.743823 -0.901699 14 6 0 0.072262 -1.470467 -1.551338 15 1 0 0.876352 -1.042851 -2.134147 16 1 0 0.081397 -2.550591 -1.558505 17 16 0 2.032111 0.001268 0.733428 18 8 0 1.723465 -0.002446 2.103461 19 8 0 3.158928 -0.001250 -0.107507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.438232 1.458306 0.000000 4 C 2.833007 2.438235 1.346697 0.000000 5 H 1.090259 2.129677 3.441870 3.923192 0.000000 6 H 2.134063 1.089229 2.184284 3.393829 2.493021 7 H 3.393825 2.184282 1.089230 2.134064 4.305626 8 H 3.923189 3.441869 2.129674 1.090256 5.013316 9 C 2.527150 2.875023 2.468883 1.473153 3.499549 10 C 3.781011 4.218264 3.674689 2.441557 4.659123 11 H 4.224311 4.922416 4.602871 3.454245 4.928954 12 H 4.664344 4.878043 4.044082 2.702088 5.614459 13 C 1.473154 2.468884 2.875021 2.527149 2.187607 14 C 2.441554 3.674687 4.218261 3.781009 2.637801 15 H 3.454254 4.602887 4.922438 4.224340 3.718989 16 H 2.702083 4.044077 4.878039 4.664344 2.437767 17 S 4.291597 4.960761 4.960465 4.290994 4.754846 18 O 4.510363 4.912253 4.912957 4.511931 4.955372 19 O 5.274777 6.105221 6.105653 5.275802 5.653842 6 7 8 9 10 6 H 0.000000 7 H 2.458106 0.000000 8 H 4.305626 2.493020 0.000000 9 C 3.962773 3.470621 2.187605 0.000000 10 C 5.305257 4.573170 2.637806 1.343756 0.000000 11 H 6.006407 5.562950 3.718993 2.144307 1.081239 12 H 5.937105 4.765212 2.437779 2.137385 1.080181 13 C 3.470622 3.962771 3.499546 1.488279 2.486818 14 C 4.573166 5.305253 4.659121 2.486820 2.942048 15 H 5.562962 6.006431 4.928986 2.775702 2.703669 16 H 4.765204 5.937100 5.614460 3.487417 4.022190 17 S 5.834351 5.833893 4.753859 3.398462 3.350507 18 O 5.616027 5.617020 4.957865 4.028190 4.273079 19 O 7.030062 7.030670 5.655515 4.157212 3.712954 11 12 13 14 15 11 H 0.000000 12 H 1.799062 0.000000 13 C 2.775673 3.487412 0.000000 14 C 2.703643 4.022185 1.343755 0.000000 15 H 2.087212 3.726426 2.144323 1.081241 0.000000 16 H 3.726407 5.102295 2.137387 1.080186 1.799054 17 S 3.263497 3.945453 3.398705 3.350697 3.263273 18 O 4.446875 4.757352 4.027094 4.270727 4.444926 19 O 3.227317 4.254504 4.156402 3.710897 3.225268 16 17 18 19 16 H 0.000000 17 S 3.945913 0.000000 18 O 4.753885 1.404374 0.000000 19 O 4.251556 1.406021 2.636084 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5095288 0.5963104 0.5822494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9576645814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.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) = -0.123208709881E-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=6.45D-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=2.09D-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= 27 RMS=3.23D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.51D-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 -0.000087871 0.000007334 -0.000093149 2 6 0.000019417 -0.000004536 0.000040410 3 6 0.000019239 0.000004550 0.000040190 4 6 -0.000088473 -0.000007215 -0.000093708 5 1 -0.000007728 0.000000771 -0.000008836 6 1 0.000011337 0.000001062 0.000010594 7 1 0.000011320 -0.000001068 0.000010577 8 1 -0.000007814 -0.000000764 -0.000008908 9 6 -0.000186467 0.000005039 -0.000240373 10 6 -0.000282044 -0.000006979 -0.000364090 11 1 -0.000031041 -0.000000303 -0.000037318 12 1 -0.000023947 -0.000000506 -0.000032205 13 6 -0.000185967 -0.000004590 -0.000239570 14 6 -0.000280052 0.000007316 -0.000361965 15 1 -0.000030839 0.000000343 -0.000037119 16 1 -0.000023698 0.000000525 -0.000031936 17 16 0.000492917 0.000012068 0.000843484 18 8 0.000688182 -0.000007197 0.000485253 19 8 -0.000006474 -0.000005851 0.000118668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843484 RMS 0.000202176 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 = 0.005964027 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.25910 # 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 -1.924790 -1.416456 -0.147017 2 6 0 -2.869611 -0.729367 0.522918 3 6 0 -2.869771 0.728941 0.523233 4 6 0 -1.925159 1.416532 -0.146483 5 1 0 -1.911984 -2.506607 -0.155225 6 1 0 -3.657771 -1.229470 1.084265 7 1 0 -3.658003 1.228623 1.084855 8 1 0 -1.912616 2.506685 -0.154242 9 6 0 -0.858473 0.744449 -0.908511 10 6 0 0.063432 1.471526 -1.562023 11 1 0 0.865627 1.044042 -2.147513 12 1 0 0.072033 2.551625 -1.569417 13 6 0 -0.858167 -0.743806 -0.908635 14 6 0 0.064246 -1.470400 -1.561966 15 1 0 0.866477 -1.042517 -2.147123 16 1 0 0.073295 -2.550499 -1.569525 17 16 0 2.037410 0.001408 0.742491 18 8 0 1.738377 -0.002612 2.114696 19 8 0 3.159099 -0.001385 -0.105283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346696 0.000000 3 C 2.438227 1.458308 0.000000 4 C 2.832988 2.438230 1.346697 0.000000 5 H 1.090257 2.129673 3.441864 3.923170 0.000000 6 H 2.134067 1.089224 2.184279 3.393819 2.493027 7 H 3.393815 2.184276 1.089225 2.134068 4.305615 8 H 3.923167 3.441863 2.129670 1.090253 5.013292 9 C 2.527136 2.875030 2.468897 1.473160 3.499527 10 C 3.780967 4.218252 3.674698 2.441572 4.659066 11 H 4.224034 4.922213 4.602757 3.454180 4.928635 12 H 4.664353 4.878119 4.044203 2.702213 5.614443 13 C 1.473161 2.468898 2.875027 2.527135 2.187607 14 C 2.441569 3.674696 4.218248 3.780966 2.637827 15 H 3.454189 4.602774 4.922236 4.224064 3.719013 16 H 2.702208 4.044197 4.878114 4.664354 2.437931 17 S 4.301232 4.965994 4.965663 4.300559 4.763795 18 O 4.531345 4.929045 4.929803 4.533034 4.974702 19 O 5.277319 6.104911 6.105382 5.278434 5.656369 6 7 8 9 10 6 H 0.000000 7 H 2.458094 0.000000 8 H 4.305615 2.493026 0.000000 9 C 3.962774 3.470633 2.187605 0.000000 10 C 5.305240 4.573187 2.637833 1.343737 0.000000 11 H 6.006195 5.562868 3.719017 2.144156 1.081230 12 H 5.937183 4.765360 2.437944 2.137410 1.080158 13 C 3.470634 3.962772 3.499524 1.488255 2.486757 14 C 4.573183 5.305236 4.659064 2.486759 2.941926 15 H 5.562880 6.006219 4.928668 2.775402 2.703264 16 H 4.765351 5.937178 5.614444 3.487379 4.022044 17 S 5.836691 5.836180 4.762694 3.415268 3.371738 18 O 5.628977 5.630047 4.977389 4.054813 4.300789 19 O 7.028011 7.028672 5.658189 4.164412 3.724877 11 12 13 14 15 11 H 0.000000 12 H 1.799109 0.000000 13 C 2.775371 3.487373 0.000000 14 C 2.703237 4.022039 1.343736 0.000000 15 H 2.086559 3.725955 2.144173 1.081233 0.000000 16 H 3.725934 5.102124 2.137413 1.080164 1.799101 17 S 3.288204 3.963739 3.415542 3.371960 3.287968 18 O 4.474774 4.782627 4.053632 4.298250 4.472662 19 O 3.244015 4.265152 4.163531 3.722639 3.241787 16 17 18 19 16 H 0.000000 17 S 3.964265 0.000000 18 O 4.778882 1.404416 0.000000 19 O 4.261945 1.406028 2.635670 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5013135 0.5945314 0.5793237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6790136410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000375 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124096734665E-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=6.46D-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=3.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.45D-09 Max=6.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085148 0.000007154 -0.000090327 2 6 0.000017557 -0.000004417 0.000036029 3 6 0.000017377 0.000004440 0.000035796 4 6 -0.000085772 -0.000007037 -0.000090918 5 1 -0.000007468 0.000000752 -0.000008532 6 1 0.000010805 0.000001034 0.000009787 7 1 0.000010788 -0.000001039 0.000009767 8 1 -0.000007557 -0.000000745 -0.000008607 9 6 -0.000179702 0.000004962 -0.000230538 10 6 -0.000271455 -0.000006782 -0.000347896 11 1 -0.000029995 -0.000000244 -0.000035597 12 1 -0.000023016 -0.000000486 -0.000030705 13 6 -0.000179182 -0.000004511 -0.000229690 14 6 -0.000269354 0.000007092 -0.000345658 15 1 -0.000029780 0.000000281 -0.000035388 16 1 -0.000022754 0.000000502 -0.000030422 17 16 0.000476326 0.000012858 0.000815360 18 8 0.000671079 -0.000007635 0.000464792 19 8 -0.000012748 -0.000006178 0.000112748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815360 RMS 0.000195146 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 = 0.006242619 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.50339 # 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 -1.927276 -1.416444 -0.149810 2 6 0 -2.869280 -0.729368 0.524092 3 6 0 -2.869448 0.728941 0.524400 4 6 0 -1.927664 1.416524 -0.149295 5 1 0 -1.914668 -2.506592 -0.158313 6 1 0 -3.655172 -1.229466 1.088605 7 1 0 -3.655412 1.228615 1.089189 8 1 0 -1.915331 2.506675 -0.157361 9 6 0 -0.863916 0.744441 -0.915433 10 6 0 0.055376 1.471473 -1.572628 11 1 0 0.855694 1.043737 -2.160484 12 1 0 0.063870 2.551548 -1.580419 13 6 0 -0.863589 -0.743789 -0.915532 14 6 0 0.056252 -1.470333 -1.572497 15 1 0 0.856615 -1.042198 -2.160008 16 1 0 0.065224 -2.550409 -1.580417 17 16 0 2.042713 0.001563 0.751571 18 8 0 1.753460 -0.002796 2.125915 19 8 0 3.159146 -0.001532 -0.103128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346696 0.000000 3 C 2.438222 1.458309 0.000000 4 C 2.832969 2.438226 1.346697 0.000000 5 H 1.090254 2.129669 3.441857 3.923149 0.000000 6 H 2.134071 1.089219 2.184273 3.393810 2.493033 7 H 3.393805 2.184270 1.089220 2.134072 4.305604 8 H 3.923145 3.441856 2.129666 1.090251 5.013268 9 C 2.527120 2.875036 2.468910 1.473168 3.499504 10 C 3.780924 4.218240 3.674708 2.441586 4.659009 11 H 4.223769 4.922021 4.602650 3.454119 4.928329 12 H 4.664361 4.878190 4.044318 2.702332 5.614425 13 C 1.473169 2.468912 2.875032 2.527119 2.187606 14 C 2.441583 3.674705 4.218235 3.780923 2.637854 15 H 3.454129 4.602668 4.922045 4.223801 3.719037 16 H 2.702326 4.044313 4.878186 4.664362 2.438087 17 S 4.310921 4.971286 4.970917 4.310171 4.772797 18 O 4.552487 4.946056 4.946874 4.554308 4.994182 19 O 5.279757 6.104512 6.105024 5.280970 5.658794 6 7 8 9 10 6 H 0.000000 7 H 2.458081 0.000000 8 H 4.305604 2.493032 0.000000 9 C 3.962775 3.470646 2.187605 0.000000 10 C 5.305224 4.573204 2.637860 1.343719 0.000000 11 H 6.005992 5.562790 3.719041 2.144013 1.081223 12 H 5.937257 4.765502 2.438102 2.137435 1.080136 13 C 3.470646 3.962772 3.499500 1.488230 2.486696 14 C 4.573199 5.305219 4.659007 2.486698 2.941807 15 H 5.562803 6.006019 4.928365 2.775117 2.702877 16 H 4.765492 5.937251 5.614427 3.487340 4.021902 17 S 5.839085 5.838517 4.771568 3.432093 3.392941 18 O 5.642165 5.643321 4.997081 4.081521 4.328530 19 O 7.025879 7.026598 5.660773 4.171492 3.736651 11 12 13 14 15 11 H 0.000000 12 H 1.799154 0.000000 13 C 2.775084 3.487334 0.000000 14 C 2.702848 4.021896 1.343717 0.000000 15 H 2.085935 3.725504 2.144031 1.081226 0.000000 16 H 3.725481 5.101957 2.137438 1.080142 1.799146 17 S 3.312885 3.982012 3.432401 3.393199 3.312636 18 O 4.502713 4.807941 4.080247 4.325787 4.500424 19 O 3.260551 4.275668 4.170532 3.734216 3.258127 16 17 18 19 16 H 0.000000 17 S 3.982611 0.000000 18 O 4.803891 1.404459 0.000000 19 O 4.272178 1.406037 2.635258 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932807 0.5927302 0.5764104 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4026874483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000376 0.000000 -0.000491 Rot= 1.000000 0.000001 -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) = -0.124952068717E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=3.08D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.39D-09 Max=6.60D-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 -0.000082441 0.000006974 -0.000087533 2 6 0.000015784 -0.000004297 0.000031866 3 6 0.000015599 0.000004328 0.000031619 4 6 -0.000083090 -0.000006860 -0.000088157 5 1 -0.000007215 0.000000733 -0.000008239 6 1 0.000010286 0.000001007 0.000009008 7 1 0.000010269 -0.000001011 0.000008988 8 1 -0.000007307 -0.000000727 -0.000008318 9 6 -0.000172928 0.000004870 -0.000220799 10 6 -0.000260804 -0.000006585 -0.000331897 11 1 -0.000028919 -0.000000193 -0.000033892 12 1 -0.000022086 -0.000000467 -0.000029238 13 6 -0.000172382 -0.000004417 -0.000219899 14 6 -0.000258585 0.000006870 -0.000329543 15 1 -0.000028691 0.000000227 -0.000033672 16 1 -0.000021810 0.000000481 -0.000028940 17 16 0.000459588 0.000013682 0.000787348 18 8 0.000653789 -0.000008097 0.000444345 19 8 -0.000019057 -0.000006519 0.000106953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787348 RMS 0.000188140 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 = 0.006554115 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.74768 # 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 -1.929777 -1.416432 -0.152622 2 6 0 -2.868988 -0.729369 0.525180 3 6 0 -2.869163 0.728942 0.525481 4 6 0 -1.930186 1.416517 -0.152128 5 1 0 -1.917363 -2.506578 -0.161414 6 1 0 -3.652629 -1.229462 1.092807 7 1 0 -3.652878 1.228607 1.093384 8 1 0 -1.918060 2.506665 -0.160494 9 6 0 -0.869359 0.744433 -0.922318 10 6 0 0.047341 1.471421 -1.583138 11 1 0 0.845778 1.043445 -2.173360 12 1 0 0.055734 2.551473 -1.591301 13 6 0 -0.869009 -0.743772 -0.922391 14 6 0 0.048285 -1.470268 -1.582926 15 1 0 0.846777 -1.041892 -2.172790 16 1 0 0.057190 -2.550321 -1.591178 17 16 0 2.048018 0.001734 0.760670 18 8 0 1.768720 -0.002998 2.137118 19 8 0 3.159058 -0.001694 -0.101045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346696 0.000000 3 C 2.438217 1.458310 0.000000 4 C 2.832949 2.438221 1.346697 0.000000 5 H 1.090252 2.129665 3.441851 3.923127 0.000000 6 H 2.134075 1.089214 2.184267 3.393800 2.493039 7 H 3.393795 2.184264 1.089215 2.134076 4.305594 8 H 3.923123 3.441850 2.129662 1.090248 5.013244 9 C 2.527104 2.875041 2.468923 1.473174 3.499480 10 C 3.780882 4.218229 3.674718 2.441601 4.658953 11 H 4.223516 4.921837 4.602548 3.454061 4.928037 12 H 4.664367 4.878259 4.044429 2.702447 5.614407 13 C 1.473175 2.468924 2.875037 2.527103 2.187606 14 C 2.441597 3.674714 4.218223 3.780880 2.637880 15 H 3.454071 4.602567 4.921863 4.223549 3.719061 16 H 2.702440 4.044423 4.878254 4.664368 2.438237 17 S 4.320665 4.976637 4.976225 4.319828 4.781853 18 O 4.573793 4.963295 4.964179 4.575759 5.013818 19 O 5.282082 6.104016 6.104574 5.283402 5.661108 6 7 8 9 10 6 H 0.000000 7 H 2.458069 0.000000 8 H 4.305594 2.493038 0.000000 9 C 3.962775 3.470657 2.187604 0.000000 10 C 5.305208 4.573221 2.637887 1.343702 0.000000 11 H 6.005800 5.562717 3.719065 2.143878 1.081216 12 H 5.937328 4.765639 2.438253 2.137458 1.080115 13 C 3.470658 3.962772 3.499477 1.488204 2.486637 14 C 4.573216 5.305202 4.658951 2.486639 2.941690 15 H 5.562730 6.005827 4.928074 2.774844 2.702505 16 H 4.765628 5.937321 5.614409 3.487302 4.021763 17 S 5.841535 5.840902 4.780481 3.448933 3.414107 18 O 5.655601 5.656851 5.016949 4.108316 4.356302 19 O 7.023659 7.024442 5.663262 4.178437 3.748260 11 12 13 14 15 11 H 0.000000 12 H 1.799197 0.000000 13 C 2.774808 3.487295 0.000000 14 C 2.702473 4.021756 1.343700 0.000000 15 H 2.085337 3.725070 2.143897 1.081219 0.000000 16 H 3.725046 5.101794 2.137462 1.080122 1.799189 17 S 3.337526 4.000267 3.449278 3.414406 3.337263 18 O 4.530683 4.833296 4.106940 4.353333 4.528199 19 O 3.276900 4.286041 4.177393 3.745610 3.274261 16 17 18 19 16 H 0.000000 17 S 4.000947 0.000000 18 O 4.828911 1.404506 0.000000 19 O 4.282241 1.406050 2.634846 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4854308 0.5909073 0.5735102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1287596126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000377 0.000000 -0.000490 Rot= 1.000000 0.000001 -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) = -0.125774788663E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=3.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.31D-09 Max=6.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079735 0.000006793 -0.000084734 2 6 0.000014056 -0.000004181 0.000027873 3 6 0.000013871 0.000004222 0.000027609 4 6 -0.000080413 -0.000006684 -0.000085396 5 1 -0.000006963 0.000000714 -0.000007949 6 1 0.000009774 0.000000980 0.000008256 7 1 0.000009756 -0.000000983 0.000008235 8 1 -0.000007059 -0.000000709 -0.000008034 9 6 -0.000166104 0.000004781 -0.000211110 10 6 -0.000250051 -0.000006390 -0.000316019 11 1 -0.000027813 -0.000000146 -0.000032196 12 1 -0.000021152 -0.000000451 -0.000027797 13 6 -0.000165533 -0.000004318 -0.000210151 14 6 -0.000247712 0.000006644 -0.000313541 15 1 -0.000027569 0.000000181 -0.000031968 16 1 -0.000020861 0.000000460 -0.000027480 17 16 0.000442703 0.000014539 0.000759341 18 8 0.000636237 -0.000008581 0.000423829 19 8 -0.000025433 -0.000006873 0.000101232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759341 RMS 0.000181130 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 = 0.006906177 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.99197 # 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 -1.932294 -1.416420 -0.155457 2 6 0 -2.868736 -0.729369 0.526180 3 6 0 -2.868920 0.728942 0.526473 4 6 0 -1.932725 1.416509 -0.154985 5 1 0 -1.920073 -2.506564 -0.164528 6 1 0 -3.650147 -1.229457 1.096869 7 1 0 -3.650404 1.228599 1.097439 8 1 0 -1.920806 2.506655 -0.163645 9 6 0 -0.874798 0.744425 -0.929164 10 6 0 0.039332 1.471370 -1.593550 11 1 0 0.835889 1.043165 -2.186131 12 1 0 0.047629 2.551400 -1.602064 13 6 0 -0.874423 -0.743754 -0.929209 14 6 0 0.040350 -1.470203 -1.593249 15 1 0 0.836973 -1.041597 -2.185457 16 1 0 0.049197 -2.550235 -1.601808 17 16 0 2.053322 0.001923 0.769789 18 8 0 1.784165 -0.003222 2.148304 19 8 0 3.158825 -0.001871 -0.099041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.438211 1.458311 0.000000 4 C 2.832930 2.438216 1.346697 0.000000 5 H 1.090250 2.129662 3.441844 3.923105 0.000000 6 H 2.134078 1.089209 2.184261 3.393790 2.493046 7 H 3.393785 2.184257 1.089209 2.134080 4.305583 8 H 3.923101 3.441843 2.129659 1.090246 5.013219 9 C 2.527088 2.875045 2.468935 1.473181 3.499456 10 C 3.780841 4.218219 3.674728 2.441616 4.658898 11 H 4.223273 4.921662 4.602452 3.454007 4.927756 12 H 4.664372 4.878325 4.044537 2.702557 5.614388 13 C 1.473182 2.468937 2.875041 2.527086 2.187606 14 C 2.441611 3.674724 4.218212 3.780838 2.637905 15 H 3.454018 4.602472 4.921689 4.223309 3.719084 16 H 2.702550 4.044530 4.878319 4.664373 2.438382 17 S 4.330463 4.982047 4.981588 4.329531 4.790962 18 O 4.595271 4.980770 4.981726 4.597397 5.033616 19 O 5.284281 6.103413 6.104020 5.285719 5.663301 6 7 8 9 10 6 H 0.000000 7 H 2.458056 0.000000 8 H 4.305584 2.493044 0.000000 9 C 3.962774 3.470668 2.187604 0.000000 10 C 5.305193 4.573239 2.637913 1.343686 0.000000 11 H 6.005615 5.562647 3.719089 2.143749 1.081210 12 H 5.937395 4.765770 2.438399 2.137481 1.080095 13 C 3.470668 3.962770 3.499452 1.488178 2.486578 14 C 4.573233 5.305186 4.658896 2.486580 2.941574 15 H 5.562661 6.005644 4.927796 2.774582 2.702146 16 H 4.765759 5.937388 5.614390 3.487263 4.021626 17 S 5.844042 5.843337 4.789434 3.465781 3.435230 18 O 5.669296 5.670648 5.037004 4.135199 4.384101 19 O 7.021343 7.022195 5.665645 4.185234 3.759686 11 12 13 14 15 11 H 0.000000 12 H 1.799239 0.000000 13 C 2.774545 3.487255 0.000000 14 C 2.702112 4.021619 1.343684 0.000000 15 H 2.084762 3.724653 2.143770 1.081214 0.000000 16 H 3.724626 5.101635 2.137485 1.080102 1.799230 17 S 3.362111 4.018497 3.466168 3.435573 3.361833 18 O 4.558670 4.858694 4.133711 4.380884 4.555972 19 O 3.293035 4.296256 4.184096 3.756800 3.290161 16 17 18 19 16 H 0.000000 17 S 4.019267 0.000000 18 O 4.853940 1.404555 0.000000 19 O 4.292116 1.406065 2.634435 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4777645 0.5890632 0.5706241 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8573065337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000377 0.000000 -0.000488 Rot= 1.000000 0.000001 -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) = -0.126564865020E-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=6.48D-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=3.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.22D-09 Max=6.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077015 0.000006609 -0.000081918 2 6 0.000012350 -0.000004063 0.000024028 3 6 0.000012157 0.000004114 0.000023746 4 6 -0.000077722 -0.000006500 -0.000082618 5 1 -0.000006714 0.000000695 -0.000007663 6 1 0.000009261 0.000000953 0.000007524 7 1 0.000009243 -0.000000954 0.000007500 8 1 -0.000006815 -0.000000690 -0.000007753 9 6 -0.000159211 0.000004676 -0.000201425 10 6 -0.000239182 -0.000006183 -0.000300223 11 1 -0.000026676 -0.000000106 -0.000030513 12 1 -0.000020212 -0.000000434 -0.000026370 13 6 -0.000158616 -0.000004210 -0.000200413 14 6 -0.000236704 0.000006413 -0.000297610 15 1 -0.000026418 0.000000137 -0.000030270 16 1 -0.000019905 0.000000443 -0.000026039 17 16 0.000425686 0.000015438 0.000731264 18 8 0.000618380 -0.000009093 0.000403195 19 8 -0.000031887 -0.000007245 0.000095559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731264 RMS 0.000174102 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 = 0.007303670 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.23626 # 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 -1.934829 -1.416408 -0.158314 2 6 0 -2.868528 -0.729369 0.527089 3 6 0 -2.868720 0.728943 0.527374 4 6 0 -1.935285 1.416502 -0.157868 5 1 0 -1.922797 -2.506549 -0.167658 6 1 0 -3.647729 -1.229453 1.100785 7 1 0 -3.647997 1.228591 1.101347 8 1 0 -1.923571 2.506646 -0.166816 9 6 0 -0.880232 0.744416 -0.935971 10 6 0 0.031353 1.471320 -1.603859 11 1 0 0.826036 1.042894 -2.198783 12 1 0 0.039560 2.551328 -1.612705 13 6 0 -0.879830 -0.743736 -0.935984 14 6 0 0.032453 -1.470139 -1.603460 15 1 0 0.827215 -1.041313 -2.197996 16 1 0 0.041251 -2.550151 -1.612303 17 16 0 2.058624 0.002133 0.778929 18 8 0 1.799805 -0.003469 2.159472 19 8 0 3.158433 -0.002067 -0.097123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.438206 1.458311 0.000000 4 C 2.832910 2.438211 1.346698 0.000000 5 H 1.090248 2.129660 3.441838 3.923084 0.000000 6 H 2.134082 1.089204 2.184254 3.393781 2.493053 7 H 3.393775 2.184251 1.089204 2.134084 4.305573 8 H 3.923079 3.441836 2.129656 1.090243 5.013195 9 C 2.527071 2.875049 2.468947 1.473187 3.499432 10 C 3.780800 4.218208 3.674738 2.441631 4.658843 11 H 4.223039 4.921494 4.602360 3.453955 4.927485 12 H 4.664375 4.878388 4.044640 2.702664 5.614368 13 C 1.473187 2.468949 2.875044 2.527069 2.187605 14 C 2.441625 3.674734 4.218201 3.780797 2.637930 15 H 3.453967 4.602381 4.921522 4.223077 3.719107 16 H 2.702656 4.044633 4.878381 4.664377 2.438521 17 S 4.340317 4.987519 4.987008 4.339278 4.800128 18 O 4.616927 4.998494 4.999530 4.619229 5.053584 19 O 5.286343 6.102694 6.103355 5.287910 5.665361 6 7 8 9 10 6 H 0.000000 7 H 2.458044 0.000000 8 H 4.305573 2.493051 0.000000 9 C 3.962773 3.470678 2.187603 0.000000 10 C 5.305178 4.573256 2.637939 1.343671 0.000000 11 H 6.005438 5.562581 3.719112 2.143627 1.081205 12 H 5.937460 4.765898 2.438540 2.137503 1.080076 13 C 3.470678 3.962768 3.499428 1.488152 2.486520 14 C 4.573249 5.305171 4.658841 2.486522 2.941460 15 H 5.562596 6.005468 4.927527 2.774331 2.701799 16 H 4.765885 5.937452 5.614370 3.487224 4.021492 17 S 5.846611 5.845825 4.798426 3.482634 3.456301 18 O 5.683263 5.684729 5.057254 4.162174 4.411925 19 O 7.018925 7.019853 5.667915 4.191864 3.770909 11 12 13 14 15 11 H 0.000000 12 H 1.799279 0.000000 13 C 2.774291 3.487216 0.000000 14 C 2.701763 4.021484 1.343670 0.000000 15 H 2.084208 3.724249 2.143649 1.081209 0.000000 16 H 3.724221 5.101480 2.137507 1.080084 1.799269 17 S 3.386625 4.036697 3.483067 3.456693 3.386330 18 O 4.586664 4.884134 4.160563 4.408436 4.583729 19 O 3.308927 4.306296 4.190624 3.767763 3.305795 16 17 18 19 16 H 0.000000 17 S 4.037565 0.000000 18 O 4.878973 1.404606 0.000000 19 O 4.301782 1.406082 2.634026 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702833 0.5871983 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 323.5884088362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000377 0.000000 -0.000486 Rot= 1.000000 0.000001 -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) = -0.127322215434E-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=6.49D-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=3.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.09D-09 Max=6.21D-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 -0.000074278 0.000006418 -0.000079071 2 6 0.000010637 -0.000003944 0.000020307 3 6 0.000010436 0.000004006 0.000020005 4 6 -0.000075020 -0.000006310 -0.000079815 5 1 -0.000006464 0.000000675 -0.000007377 6 1 0.000008743 0.000000925 0.000006810 7 1 0.000008725 -0.000000925 0.000006786 8 1 -0.000006570 -0.000000671 -0.000007472 9 6 -0.000152240 0.000004570 -0.000191735 10 6 -0.000228190 -0.000005969 -0.000284487 11 1 -0.000025509 -0.000000068 -0.000028835 12 1 -0.000019267 -0.000000419 -0.000024961 13 6 -0.000151615 -0.000004094 -0.000190658 14 6 -0.000225566 0.000006172 -0.000281730 15 1 -0.000025235 0.000000097 -0.000028581 16 1 -0.000018941 0.000000425 -0.000024610 17 16 0.000408576 0.000016367 0.000703082 18 8 0.000600201 -0.000009628 0.000382410 19 8 -0.000038424 -0.000007627 0.000089935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703082 RMS 0.000167050 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 = 0.007756887 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.48054 # 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 -1.937382 -1.416396 -0.161195 2 6 0 -2.868367 -0.729369 0.527903 3 6 0 -2.868569 0.728943 0.528178 4 6 0 -1.937865 1.416495 -0.160777 5 1 0 -1.925539 -2.506535 -0.170806 6 1 0 -3.645383 -1.229448 1.104549 7 1 0 -3.645662 1.228583 1.105102 8 1 0 -1.926356 2.506636 -0.170009 9 6 0 -0.885658 0.744408 -0.942733 10 6 0 0.023411 1.471270 -1.614059 11 1 0 0.816230 1.042634 -2.211305 12 1 0 0.031531 2.551258 -1.623220 13 6 0 -0.885226 -0.743717 -0.942711 14 6 0 0.024602 -1.470076 -1.613551 15 1 0 0.817514 -1.041038 -2.210392 16 1 0 0.033359 -2.550069 -1.622656 17 16 0 2.063922 0.002365 0.788091 18 8 0 1.815650 -0.003743 2.170620 19 8 0 3.157868 -0.002282 -0.095300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.438200 1.458312 0.000000 4 C 2.832891 2.438206 1.346699 0.000000 5 H 1.090246 2.129657 3.441831 3.923062 0.000000 6 H 2.134086 1.089198 2.184248 3.393772 2.493059 7 H 3.393765 2.184244 1.089199 2.134088 4.305563 8 H 3.923057 3.441830 2.129653 1.090241 5.013171 9 C 2.527053 2.875052 2.468958 1.473192 3.499407 10 C 3.780760 4.218199 3.674749 2.441645 4.658789 11 H 4.222814 4.921332 4.602273 3.453907 4.927223 12 H 4.664378 4.878448 4.044741 2.702767 5.614348 13 C 1.473193 2.468960 2.875046 2.527051 2.187604 14 C 2.441639 3.674744 4.218190 3.780757 2.637955 15 H 3.453919 4.602295 4.921362 4.222855 3.719131 16 H 2.702758 4.044733 4.878441 4.664380 2.438656 17 S 4.350225 4.993056 4.992488 4.349070 4.809351 18 O 4.638772 5.016480 5.017604 4.641268 5.073730 19 O 5.288255 6.101848 6.102570 5.289963 5.667275 6 7 8 9 10 6 H 0.000000 7 H 2.458032 0.000000 8 H 4.305563 2.493058 0.000000 9 C 3.962771 3.470688 2.187602 0.000000 10 C 5.305164 4.573273 2.637965 1.343657 0.000000 11 H 6.005267 5.562518 3.719136 2.143510 1.081200 12 H 5.937522 4.766021 2.438676 2.137524 1.080057 13 C 3.470688 3.962766 3.499403 1.488125 2.486463 14 C 4.573266 5.305155 4.658787 2.486465 2.941347 15 H 5.562534 6.005299 4.927269 2.774090 2.701463 16 H 4.766007 5.937513 5.614350 3.487185 4.021360 17 S 5.849246 5.848372 4.807457 3.499486 3.477311 18 O 5.697521 5.699112 5.077712 4.189244 4.439773 19 O 7.016395 7.017408 5.670061 4.198309 3.781905 11 12 13 14 15 11 H 0.000000 12 H 1.799318 0.000000 13 C 2.774046 3.487177 0.000000 14 C 2.701425 4.021352 1.343656 0.000000 15 H 2.083672 3.723860 2.143534 1.081205 0.000000 16 H 3.723829 5.101327 2.137528 1.080066 1.799308 17 S 3.411051 4.054859 3.499970 3.477757 3.410736 18 O 4.614653 4.909617 4.187496 4.435982 4.611456 19 O 3.324545 4.316143 4.196956 3.778473 3.321127 16 17 18 19 16 H 0.000000 17 S 4.055836 0.000000 18 O 4.904007 1.404658 0.000000 19 O 4.311217 1.406101 2.633619 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629891 0.5853130 0.5648966 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3221542430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000377 0.000000 -0.000483 Rot= 1.000000 0.000001 -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) = -0.128046745776E-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=6.50D-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=2.52D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.89D-09 Max=6.06D-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 -0.000071523 0.000006217 -0.000076188 2 6 0.000008899 -0.000003817 0.000016702 3 6 0.000008692 0.000003891 0.000016378 4 6 -0.000072303 -0.000006111 -0.000076980 5 1 -0.000006214 0.000000654 -0.000007090 6 1 0.000008217 0.000000896 0.000006114 7 1 0.000008199 -0.000000894 0.000006087 8 1 -0.000006325 -0.000000650 -0.000007190 9 6 -0.000145194 0.000004456 -0.000182034 10 6 -0.000217079 -0.000005744 -0.000268808 11 1 -0.000024316 -0.000000034 -0.000027169 12 1 -0.000018316 -0.000000403 -0.000023564 13 6 -0.000144537 -0.000003967 -0.000180892 14 6 -0.000214297 0.000005920 -0.000265897 15 1 -0.000024024 0.000000060 -0.000026902 16 1 -0.000017970 0.000000407 -0.000023193 17 16 0.000391425 0.000017337 0.000674790 18 8 0.000581699 -0.000010193 0.000361462 19 8 -0.000045033 -0.000008026 0.000084375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674790 RMS 0.000159978 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 = 0.008275472 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.72483 # 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 -1.939955 -1.416383 -0.164101 2 6 0 -2.868260 -0.729368 0.528618 3 6 0 -2.868471 0.728943 0.528882 4 6 0 -1.940467 1.416489 -0.163715 5 1 0 -1.928298 -2.506520 -0.173973 6 1 0 -3.643118 -1.229443 1.108152 7 1 0 -3.643408 1.228576 1.108695 8 1 0 -1.929164 2.506627 -0.173226 9 6 0 -0.891073 0.744400 -0.949449 10 6 0 0.015512 1.471222 -1.624144 11 1 0 0.806482 1.042382 -2.223683 12 1 0 0.023549 2.551190 -1.633605 13 6 0 -0.890607 -0.743699 -0.949388 14 6 0 0.016804 -1.470014 -1.623514 15 1 0 0.807883 -1.040772 -2.222631 16 1 0 0.025527 -2.549988 -1.632861 17 16 0 2.069215 0.002624 0.797275 18 8 0 1.831712 -0.004047 2.181748 19 8 0 3.157114 -0.002519 -0.093582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346699 0.000000 3 C 2.438195 1.458311 0.000000 4 C 2.832872 2.438201 1.346700 0.000000 5 H 1.090244 2.129655 3.441824 3.923041 0.000000 6 H 2.134089 1.089193 2.184241 3.393762 2.493066 7 H 3.393755 2.184237 1.089194 2.134092 4.305553 8 H 3.923035 3.441823 2.129651 1.090238 5.013147 9 C 2.527036 2.875055 2.468969 1.473197 3.499382 10 C 3.780720 4.218189 3.674760 2.441660 4.658736 11 H 4.222598 4.921178 4.602189 3.453861 4.926971 12 H 4.664379 4.878507 4.044838 2.702866 5.614327 13 C 1.473198 2.468970 2.875048 2.527033 2.187604 14 C 2.441654 3.674754 4.218179 3.780717 2.637980 15 H 3.453875 4.602214 4.921209 4.222641 3.719154 16 H 2.702857 4.044830 4.878499 4.664382 2.438786 17 S 4.360192 4.998664 4.998032 4.358907 4.818634 18 O 4.660813 5.034746 5.035967 4.663524 5.094062 19 O 5.290000 6.100866 6.101654 5.291865 5.669029 6 7 8 9 10 6 H 0.000000 7 H 2.458019 0.000000 8 H 4.305553 2.493064 0.000000 9 C 3.962768 3.470697 2.187601 0.000000 10 C 5.305150 4.573291 2.637990 1.343644 0.000000 11 H 6.005103 5.562458 3.719160 2.143399 1.081196 12 H 5.937581 4.766141 2.438807 2.137544 1.080040 13 C 3.470697 3.962763 3.499377 1.488098 2.486407 14 C 4.573282 5.305140 4.658733 2.486409 2.941236 15 H 5.562475 6.005137 4.927020 2.773857 2.701139 16 H 4.766125 5.937572 5.614330 3.487147 4.021231 17 S 5.851956 5.850983 4.816527 3.516331 3.498249 18 O 5.712090 5.713821 5.098389 4.216412 4.467641 19 O 7.013749 7.014854 5.672070 4.204547 3.792650 11 12 13 14 15 11 H 0.000000 12 H 1.799355 0.000000 13 C 2.773811 3.487137 0.000000 14 C 2.701098 4.021222 1.343642 0.000000 15 H 2.083155 3.723483 2.143425 1.081201 0.000000 16 H 3.723450 5.101178 2.137549 1.080050 1.799345 17 S 3.435372 4.072974 3.516870 3.498753 3.435035 18 O 4.642622 4.935141 4.214513 4.463516 4.639136 19 O 3.339853 4.325776 4.203070 3.788902 3.336121 16 17 18 19 16 H 0.000000 17 S 4.074070 0.000000 18 O 4.929033 1.404713 0.000000 19 O 4.320395 1.406121 2.633215 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558845 0.5834073 0.5620569 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0586356740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000377 0.000001 -0.000481 Rot= 1.000000 0.000001 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128738396830E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-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=2.55D-08 Max=3.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.51D-09 Max=5.90D-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 -0.000068751 0.000006004 -0.000073271 2 6 0.000007125 -0.000003685 0.000013208 3 6 0.000006910 0.000003773 0.000012860 4 6 -0.000069575 -0.000005898 -0.000074111 5 1 -0.000005963 0.000000632 -0.000006801 6 1 0.000007680 0.000000865 0.000005435 7 1 0.000007662 -0.000000861 0.000005406 8 1 -0.000006080 -0.000000629 -0.000006908 9 6 -0.000138080 0.000004332 -0.000172329 10 6 -0.000205874 -0.000005504 -0.000253203 11 1 -0.000023098 -0.000000003 -0.000025515 12 1 -0.000017360 -0.000000387 -0.000022181 13 6 -0.000137393 -0.000003829 -0.000171110 14 6 -0.000202920 0.000005654 -0.000250129 15 1 -0.000022787 0.000000028 -0.000025232 16 1 -0.000016993 0.000000388 -0.000021789 17 16 0.000374296 0.000018342 0.000646406 18 8 0.000562895 -0.000010784 0.000340356 19 8 -0.000051694 -0.000008437 0.000078909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646406 RMS 0.000152897 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 = 0.008871152 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.96912 # 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 -1.942550 -1.416371 -0.167032 2 6 0 -2.868211 -0.729367 0.529227 3 6 0 -2.868435 0.728944 0.529478 4 6 0 -1.943094 1.416482 -0.166682 5 1 0 -1.931076 -2.506505 -0.177159 6 1 0 -3.640945 -1.229438 1.111586 7 1 0 -3.641247 1.228568 1.112117 8 1 0 -1.931995 2.506617 -0.176468 9 6 0 -0.896472 0.744391 -0.956113 10 6 0 0.007664 1.471175 -1.634104 11 1 0 0.796806 1.042139 -2.235902 12 1 0 0.015618 2.551124 -1.643854 13 6 0 -0.895969 -0.743680 -0.956008 14 6 0 0.009067 -1.469952 -1.633340 15 1 0 0.798336 -1.040515 -2.234696 16 1 0 0.017764 -2.549908 -1.642910 17 16 0 2.074502 0.002911 0.806484 18 8 0 1.848005 -0.004385 2.192853 19 8 0 3.156154 -0.002781 -0.091980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346700 0.000000 3 C 2.438189 1.458311 0.000000 4 C 2.832853 2.438196 1.346701 0.000000 5 H 1.090242 2.129654 3.441818 3.923020 0.000000 6 H 2.134093 1.089188 2.184234 3.393753 2.493074 7 H 3.393744 2.184229 1.089189 2.134095 4.305543 8 H 3.923014 3.441816 2.129649 1.090236 5.013123 9 C 2.527018 2.875057 2.468979 1.473202 3.499357 10 C 3.780681 4.218180 3.674771 2.441675 4.658684 11 H 4.222389 4.921029 4.602110 3.453818 4.926727 12 H 4.664380 4.878563 4.044932 2.702962 5.614305 13 C 1.473203 2.468981 2.875050 2.527015 2.187602 14 C 2.441667 3.674765 4.218169 3.780678 2.638003 15 H 3.453832 4.602136 4.921062 4.222435 3.719176 16 H 2.702953 4.044923 4.878554 4.664383 2.438911 17 S 4.370217 5.004350 5.003647 4.368789 4.827978 18 O 4.683062 5.053310 5.054640 4.686011 5.114588 19 O 5.291564 6.099738 6.100598 5.293602 5.670608 6 7 8 9 10 6 H 0.000000 7 H 2.458007 0.000000 8 H 4.305543 2.493071 0.000000 9 C 3.962765 3.470705 2.187600 0.000000 10 C 5.305136 4.573307 2.638014 1.343632 0.000000 11 H 6.004945 5.562401 3.719183 2.143293 1.081193 12 H 5.937639 4.766256 2.438934 2.137564 1.080023 13 C 3.470705 3.962759 3.499352 1.488071 2.486352 14 C 4.573298 5.305125 4.658680 2.486354 2.941127 15 H 5.562419 6.004981 4.926780 2.773633 2.700825 16 H 4.766240 5.937628 5.614309 3.487109 4.021105 17 S 5.854750 5.853669 4.825636 3.533161 3.519103 18 O 5.726994 5.728879 5.119298 4.243678 4.495523 19 O 7.010977 7.012185 5.673930 4.210555 3.803115 11 12 13 14 15 11 H 0.000000 12 H 1.799392 0.000000 13 C 2.773584 3.487099 0.000000 14 C 2.700781 4.021095 1.343630 0.000000 15 H 2.082655 3.723119 2.143321 1.081198 0.000000 16 H 3.723084 5.101033 2.137570 1.080034 1.799381 17 S 3.459569 4.091033 3.533762 3.519671 3.459207 18 O 4.670558 4.960704 4.241612 4.491028 4.666750 19 O 3.354815 4.335171 4.208940 3.799018 3.350735 16 17 18 19 16 H 0.000000 17 S 4.092259 0.000000 18 O 4.954044 1.404768 0.000000 19 O 4.329287 1.406144 2.632816 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4489726 0.5814815 0.5592342 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7979564903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000376 0.000001 -0.000478 Rot= 1.000000 0.000001 -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) = -0.129397164707E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.05D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.58D-08 Max=3.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.38D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065968 0.000005778 -0.000070320 2 6 0.000005305 -0.000003542 0.000009827 3 6 0.000005080 0.000003643 0.000009449 4 6 -0.000066838 -0.000005673 -0.000071213 5 1 -0.000005711 0.000000609 -0.000006509 6 1 0.000007132 0.000000832 0.000004776 7 1 0.000007112 -0.000000826 0.000004744 8 1 -0.000005836 -0.000000606 -0.000006623 9 6 -0.000130918 0.000004202 -0.000162634 10 6 -0.000194599 -0.000005254 -0.000237699 11 1 -0.000021861 0.000000026 -0.000023878 12 1 -0.000016402 -0.000000371 -0.000020812 13 6 -0.000130197 -0.000003679 -0.000161339 14 6 -0.000191459 0.000005376 -0.000234447 15 1 -0.000021529 -0.000000003 -0.000023579 16 1 -0.000016013 0.000000369 -0.000020398 17 16 0.000357259 0.000019389 0.000617965 18 8 0.000543826 -0.000011408 0.000319106 19 8 -0.000058383 -0.000008864 0.000073585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617965 RMS 0.000145822 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 = 0.009559736 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.21340 # 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 -1.945168 -1.416358 -0.169991 2 6 0 -2.868230 -0.729366 0.529723 3 6 0 -2.868467 0.728944 0.529961 4 6 0 -1.945748 1.416476 -0.169680 5 1 0 -1.933874 -2.506490 -0.180366 6 1 0 -3.638874 -1.229433 1.114837 7 1 0 -3.639191 1.228561 1.115355 8 1 0 -1.934854 2.506608 -0.179738 9 6 0 -0.901853 0.744384 -0.962720 10 6 0 -0.000127 1.471129 -1.643931 11 1 0 0.787213 1.041905 -2.247947 12 1 0 0.007747 2.551060 -1.653959 13 6 0 -0.901308 -0.743660 -0.962567 14 6 0 0.001402 -1.469891 -1.643017 15 1 0 0.788889 -1.040266 -2.246567 16 1 0 0.010081 -2.549831 -1.652792 17 16 0 2.079782 0.003230 0.815717 18 8 0 1.864542 -0.004762 2.203932 19 8 0 3.154969 -0.003071 -0.090505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346701 0.000000 3 C 2.438183 1.458310 0.000000 4 C 2.832834 2.438191 1.346702 0.000000 5 H 1.090240 2.129652 3.441811 3.922999 0.000000 6 H 2.134096 1.089182 2.184227 3.393743 2.493081 7 H 3.393734 2.184222 1.089183 2.134099 4.305533 8 H 3.922992 3.441810 2.129647 1.090233 5.013099 9 C 2.527000 2.875059 2.468989 1.473207 3.499332 10 C 3.780643 4.218171 3.674781 2.441689 4.658632 11 H 4.222187 4.920886 4.602033 3.453777 4.926491 12 H 4.664380 4.878617 4.045024 2.703055 5.614284 13 C 1.473208 2.468991 2.875051 2.526997 2.187601 14 C 2.441681 3.674775 4.218158 3.780639 2.638026 15 H 3.453792 4.602061 4.920921 4.222237 3.719199 16 H 2.703045 4.045014 4.878607 4.664384 2.439032 17 S 4.380305 5.010122 5.009340 4.378718 4.837387 18 O 4.705529 5.072195 5.073645 4.708743 5.135318 19 O 5.292928 6.098452 6.099394 5.295158 5.671993 6 7 8 9 10 6 H 0.000000 7 H 2.457994 0.000000 8 H 4.305533 2.493078 0.000000 9 C 3.962762 3.470713 2.187598 0.000000 10 C 5.305122 4.573324 2.638038 1.343621 0.000000 11 H 6.004793 5.562346 3.719205 2.143192 1.081190 12 H 5.937693 4.766368 2.439057 2.137584 1.080007 13 C 3.470713 3.962754 3.499326 1.488044 2.486298 14 C 4.573313 5.305109 4.658629 2.486300 2.941021 15 H 5.562365 6.004831 4.926548 2.773418 2.700523 16 H 4.766350 5.937682 5.614288 3.487072 4.020982 17 S 5.857641 5.856439 4.834784 3.549971 3.539861 18 O 5.742259 5.744316 5.140454 4.271047 4.523415 19 O 7.008075 7.009396 5.675628 4.216308 3.813270 11 12 13 14 15 11 H 0.000000 12 H 1.799427 0.000000 13 C 2.773365 3.487060 0.000000 14 C 2.700474 4.020972 1.343618 0.000000 15 H 2.082173 3.722767 2.143222 1.081196 0.000000 16 H 3.722729 5.100892 2.137590 1.080018 1.799415 17 S 3.483622 4.109023 3.550639 3.540498 3.483228 18 O 4.698444 4.986305 4.268795 4.518508 4.694278 19 O 3.369391 4.344305 4.214540 3.808784 3.364924 16 17 18 19 16 H 0.000000 17 S 4.110392 0.000000 18 O 4.979028 1.404825 0.000000 19 O 4.337862 1.406167 2.632422 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4422576 0.5795356 0.5564293 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5402311727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000376 0.000001 -0.000475 Rot= 1.000000 0.000001 -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) = -0.130023127797E-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=6.53D-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=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.61D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.26D-09 Max=5.53D-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 -0.000063180 0.000005537 -0.000067341 2 6 0.000003434 -0.000003386 0.000006559 3 6 0.000003202 0.000003504 0.000006158 4 6 -0.000064106 -0.000005431 -0.000068295 5 1 -0.000005460 0.000000584 -0.000006217 6 1 0.000006572 0.000000797 0.000004137 7 1 0.000006552 -0.000000789 0.000004103 8 1 -0.000005592 -0.000000581 -0.000006337 9 6 -0.000123736 0.000004061 -0.000152982 10 6 -0.000183289 -0.000004989 -0.000222330 11 1 -0.000020607 0.000000051 -0.000022258 12 1 -0.000015444 -0.000000353 -0.000019460 13 6 -0.000122976 -0.000003517 -0.000151595 14 6 -0.000179948 0.000005086 -0.000218890 15 1 -0.000020253 -0.000000030 -0.000021944 16 1 -0.000015030 0.000000349 -0.000019021 17 16 0.000340393 0.000020478 0.000589526 18 8 0.000524539 -0.000012065 0.000297731 19 8 -0.000065070 -0.000009306 0.000068457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589526 RMS 0.000138776 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 = 0.010359796 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.45769 # 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 -1.947810 -1.416345 -0.172977 2 6 0 -2.868325 -0.729364 0.530099 3 6 0 -2.868576 0.728945 0.530321 4 6 0 -1.948432 1.416470 -0.172711 5 1 0 -1.936695 -2.506475 -0.183594 6 1 0 -3.636922 -1.229427 1.117892 7 1 0 -3.637254 1.228554 1.118396 8 1 0 -1.937741 2.506599 -0.183037 9 6 0 -0.907210 0.744376 -0.969264 10 6 0 -0.007850 1.471085 -1.653613 11 1 0 0.777720 1.041680 -2.259798 12 1 0 -0.000057 2.550999 -1.663910 13 6 0 -0.906619 -0.743641 -0.969056 14 6 0 -0.006181 -1.469832 -1.652532 15 1 0 0.779558 -1.040026 -2.258226 16 1 0 0.002486 -2.549755 -1.662493 17 16 0 2.085054 0.003587 0.824976 18 8 0 1.881339 -0.005183 2.214981 19 8 0 3.153540 -0.003393 -0.089170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346702 0.000000 3 C 2.438177 1.458309 0.000000 4 C 2.832815 2.438186 1.346703 0.000000 5 H 1.090238 2.129651 3.441805 3.922978 0.000000 6 H 2.134099 1.089176 2.184220 3.393734 2.493088 7 H 3.393724 2.184214 1.089178 2.134102 4.305522 8 H 3.922970 3.441803 2.129645 1.090231 5.013074 9 C 2.526982 2.875060 2.468998 1.473211 3.499307 10 C 3.780606 4.218162 3.674792 2.441703 4.658582 11 H 4.221993 4.920748 4.601961 3.453737 4.926264 12 H 4.664380 4.878669 4.045112 2.703145 5.614262 13 C 1.473212 2.469000 2.875051 2.526978 2.187600 14 C 2.441694 3.674784 4.218148 3.780602 2.638047 15 H 3.453754 4.601990 4.920786 4.222046 3.719220 16 H 2.703134 4.045101 4.878659 4.664384 2.439148 17 S 4.390458 5.015988 5.015119 4.388694 4.846864 18 O 4.728225 5.091423 5.093007 4.731736 5.156260 19 O 5.294076 6.096999 6.098030 5.296519 5.673167 6 7 8 9 10 6 H 0.000000 7 H 2.457982 0.000000 8 H 4.305523 2.493085 0.000000 9 C 3.962758 3.470720 2.187597 0.000000 10 C 5.305108 4.573339 2.638061 1.343610 0.000000 11 H 6.004647 5.562294 3.719227 2.143095 1.081189 12 H 5.937746 4.766476 2.439175 2.137603 1.079991 13 C 3.470720 3.962749 3.499300 1.488017 2.486245 14 C 4.573328 5.305094 4.658578 2.486247 2.940918 15 H 5.562314 6.004687 4.926324 2.773211 2.700231 16 H 4.766456 5.937734 5.614267 3.487035 4.020863 17 S 5.860643 5.859305 4.843970 3.566751 3.560506 18 O 5.757915 5.760163 5.161871 4.298519 4.551310 19 O 7.005036 7.006483 5.677149 4.221779 3.823082 11 12 13 14 15 11 H 0.000000 12 H 1.799462 0.000000 13 C 2.773153 3.487022 0.000000 14 C 2.700179 4.020852 1.343607 0.000000 15 H 2.081707 3.722428 2.143127 1.081195 0.000000 16 H 3.722387 5.100755 2.137610 1.080004 1.799449 17 S 3.507505 4.126930 3.567494 3.561218 3.507076 18 O 4.726262 5.011937 4.296060 4.545942 4.721695 19 O 3.383538 4.353148 4.219841 3.818165 3.378639 16 17 18 19 16 H 0.000000 17 S 4.128456 0.000000 18 O 5.003973 1.404881 0.000000 19 O 4.346084 1.406191 2.632036 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4357443 0.5775697 0.5536430 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2855884083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000375 0.000001 -0.000472 Rot= 1.000000 0.000001 -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) = -0.130616463529E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=5.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.65D-08 Max=2.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.11D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060397 0.000005281 -0.000064353 2 6 0.000001513 -0.000003218 0.000003418 3 6 0.000001265 0.000003354 0.000002985 4 6 -0.000061384 -0.000005170 -0.000065370 5 1 -0.000005209 0.000000558 -0.000005922 6 1 0.000005998 0.000000758 0.000003524 7 1 0.000005979 -0.000000749 0.000003486 8 1 -0.000005349 -0.000000553 -0.000006050 9 6 -0.000116557 0.000003907 -0.000143383 10 6 -0.000171984 -0.000004711 -0.000207143 11 1 -0.000019338 0.000000070 -0.000020664 12 1 -0.000014493 -0.000000333 -0.000018131 13 6 -0.000115757 -0.000003345 -0.000141901 14 6 -0.000168422 0.000004784 -0.000203499 15 1 -0.000018964 -0.000000054 -0.000020331 16 1 -0.000014050 0.000000330 -0.000017665 17 16 0.000323788 0.000021620 0.000561166 18 8 0.000505085 -0.000012761 0.000276252 19 8 -0.000071725 -0.000009769 0.000063582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561166 RMS 0.000131781 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 = 0.011295703 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.70197 # 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 -1.950481 -1.416332 -0.175992 2 6 0 -2.868506 -0.729362 0.530345 3 6 0 -2.868773 0.728946 0.530550 4 6 0 -1.951149 1.416464 -0.175777 5 1 0 -1.939540 -2.506459 -0.186843 6 1 0 -3.635103 -1.229421 1.120737 7 1 0 -3.635454 1.228547 1.121223 8 1 0 -1.940661 2.506591 -0.186366 9 6 0 -0.912539 0.744369 -0.975739 10 6 0 -0.015496 1.471043 -1.663139 11 1 0 0.768341 1.041463 -2.271437 12 1 0 -0.007786 2.550940 -1.673698 13 6 0 -0.911896 -0.743621 -0.975470 14 6 0 -0.013670 -1.469774 -1.661869 15 1 0 0.770362 -1.039794 -2.269647 16 1 0 -0.005006 -2.549681 -1.672000 17 16 0 2.090318 0.003986 0.834259 18 8 0 1.898414 -0.005654 2.225996 19 8 0 3.151846 -0.003751 -0.087989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346703 0.000000 3 C 2.438171 1.458308 0.000000 4 C 2.832796 2.438180 1.346705 0.000000 5 H 1.090236 2.129650 3.441798 3.922957 0.000000 6 H 2.134102 1.089171 2.184213 3.393724 2.493095 7 H 3.393713 2.184206 1.089172 2.134105 4.305512 8 H 3.922949 3.441797 2.129644 1.090228 5.013050 9 C 2.526964 2.875062 2.469007 1.473215 3.499282 10 C 3.780570 4.218154 3.674802 2.441716 4.658532 11 H 4.221805 4.920616 4.601891 3.453700 4.926044 12 H 4.664379 4.878720 4.045197 2.703232 5.614241 13 C 1.473216 2.469009 2.875051 2.526960 2.187598 14 C 2.441706 3.674793 4.218138 3.780565 2.638067 15 H 3.453717 4.601922 4.920656 4.221863 3.719241 16 H 2.703220 4.045185 4.878708 4.664383 2.439259 17 S 4.400678 5.021962 5.020996 4.398718 4.856412 18 O 4.751163 5.111019 5.112754 4.755004 5.177423 19 O 5.294986 6.095367 6.096499 5.297667 5.674111 6 7 8 9 10 6 H 0.000000 7 H 2.457969 0.000000 8 H 4.305513 2.493092 0.000000 9 C 3.962753 3.470727 2.187595 0.000000 10 C 5.305095 4.573355 2.638082 1.343600 0.000000 11 H 6.004505 5.562244 3.719249 2.143002 1.081187 12 H 5.937797 4.766580 2.439288 2.137621 1.079976 13 C 3.470727 3.962744 3.499274 1.487990 2.486194 14 C 4.573341 5.305079 4.658528 2.486196 2.940818 15 H 5.562265 6.004548 4.926109 2.773011 2.699950 16 H 4.766558 5.937783 5.614246 3.486999 4.020748 17 S 5.863771 5.862283 4.853195 3.583492 3.581021 18 O 5.773995 5.776458 5.183567 4.326095 4.579199 19 O 7.001855 7.003442 5.678479 4.226939 3.832515 11 12 13 14 15 11 H 0.000000 12 H 1.799496 0.000000 13 C 2.772950 3.486986 0.000000 14 C 2.699894 4.020736 1.343597 0.000000 15 H 2.081259 3.722102 2.143036 1.081195 0.000000 16 H 3.722057 5.100622 2.137629 1.079990 1.799483 17 S 3.531194 4.144739 3.584316 3.581814 3.530722 18 O 4.753990 5.037597 4.323404 4.573315 4.748974 19 O 3.397206 4.361673 4.224811 3.827115 3.391826 16 17 18 19 16 H 0.000000 17 S 4.146436 0.000000 18 O 5.028862 1.404938 0.000000 19 O 4.353914 1.406216 2.631658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4294387 0.5755836 0.5508763 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0341720688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000374 0.000001 -0.000468 Rot= 1.000000 0.000001 -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) = -0.131177461797E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=5.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.69D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=6.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057630 0.000005002 -0.000061355 2 6 -0.000000462 -0.000003027 0.000000411 3 6 -0.000000718 0.000003181 -0.000000057 4 6 -0.000058681 -0.000004891 -0.000062445 5 1 -0.000004961 0.000000529 -0.000005628 6 1 0.000005416 0.000000717 0.000002934 7 1 0.000005394 -0.000000705 0.000002894 8 1 -0.000005110 -0.000000528 -0.000005765 9 6 -0.000109421 0.000003748 -0.000133883 10 6 -0.000160722 -0.000004418 -0.000192181 11 1 -0.000018068 0.000000088 -0.000019104 12 1 -0.000013543 -0.000000316 -0.000016819 13 6 -0.000108575 -0.000003146 -0.000132298 14 6 -0.000156925 0.000004461 -0.000188314 15 1 -0.000017664 -0.000000069 -0.000018752 16 1 -0.000013073 0.000000306 -0.000016325 17 16 0.000307533 0.000022815 0.000532965 18 8 0.000485528 -0.000013498 0.000254689 19 8 -0.000078318 -0.000010249 0.000059033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532965 RMS 0.000124866 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 = 0.012396485 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.94626 # 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 -1.953183 -1.416318 -0.179036 2 6 0 -2.868786 -0.729359 0.530452 3 6 0 -2.869071 0.728947 0.530637 4 6 0 -1.953902 1.416459 -0.178878 5 1 0 -1.942412 -2.506443 -0.190112 6 1 0 -3.633438 -1.229415 1.123353 7 1 0 -3.633808 1.228541 1.123820 8 1 0 -1.943617 2.506583 -0.189728 9 6 0 -0.917835 0.744362 -0.982136 10 6 0 -0.023054 1.471004 -1.672494 11 1 0 0.759096 1.041255 -2.282840 12 1 0 -0.015428 2.550884 -1.683308 13 6 0 -0.917132 -0.743600 -0.981798 14 6 0 -0.021050 -1.469717 -1.671012 15 1 0 0.761324 -1.039570 -2.280806 16 1 0 -0.012381 -2.549610 -1.681294 17 16 0 2.095573 0.004433 0.843566 18 8 0 1.915783 -0.006185 2.236970 19 8 0 3.149865 -0.004150 -0.086976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346704 0.000000 3 C 2.438165 1.458307 0.000000 4 C 2.832778 2.438175 1.346706 0.000000 5 H 1.090235 2.129650 3.441791 3.922936 0.000000 6 H 2.134105 1.089165 2.184205 3.393714 2.493103 7 H 3.393702 2.184197 1.089166 2.134108 4.305502 8 H 3.922927 3.441790 2.129643 1.090226 5.013026 9 C 2.526946 2.875063 2.469016 1.473219 3.499256 10 C 3.780535 4.218146 3.674812 2.441729 4.658484 11 H 4.221625 4.920489 4.601824 3.453664 4.925832 12 H 4.664378 4.878769 4.045279 2.703315 5.614219 13 C 1.473220 2.469018 2.875051 2.526941 2.187596 14 C 2.441717 3.674802 4.218128 3.780529 2.638085 15 H 3.453683 4.601858 4.920531 4.221686 3.719261 16 H 2.703302 4.045266 4.878755 4.664383 2.439366 17 S 4.410972 5.028056 5.026981 4.408793 4.866036 18 O 4.774355 5.131012 5.132916 4.778567 5.198816 19 O 5.295639 6.093546 6.094790 5.298586 5.674803 6 7 8 9 10 6 H 0.000000 7 H 2.457956 0.000000 8 H 4.305503 2.493099 0.000000 9 C 3.962749 3.470733 2.187593 0.000000 10 C 5.305082 4.573369 2.638102 1.343590 0.000000 11 H 6.004369 5.562195 3.719269 2.142912 1.081187 12 H 5.937845 4.766680 2.439397 2.137639 1.079961 13 C 3.470733 3.962738 3.499248 1.487963 2.486144 14 C 4.573354 5.305064 4.658479 2.486146 2.940723 15 H 5.562218 6.004414 4.925902 2.772820 2.699681 16 H 4.766656 5.937830 5.614225 3.486964 4.020638 17 S 5.867046 5.865389 4.862459 3.600182 3.601385 18 O 5.790535 5.793239 5.205558 4.353775 4.607069 19 O 6.998526 7.000269 5.679603 4.231757 3.841531 11 12 13 14 15 11 H 0.000000 12 H 1.799529 0.000000 13 C 2.772754 3.486949 0.000000 14 C 2.699619 4.020624 1.343587 0.000000 15 H 2.080827 3.721788 2.142950 1.081196 0.000000 16 H 3.721740 5.100495 2.137648 1.079976 1.799515 17 S 3.554656 4.162431 3.601097 3.602265 3.554133 18 O 4.781604 5.063276 4.350823 4.600605 4.776082 19 O 3.410346 4.369846 4.229416 3.835591 3.404425 16 17 18 19 16 H 0.000000 17 S 4.164315 0.000000 18 O 5.053674 1.404995 0.000000 19 O 4.361308 1.406241 2.631290 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4233480 0.5735773 0.5481301 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7861473096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000373 0.000001 -0.000463 Rot= 1.000000 0.000001 -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) = -0.131706531967E-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=6.56D-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=5.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.17D-07 Max=1.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.73D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.21D-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 -0.000054915 0.000004705 -0.000058359 2 6 -0.000002470 -0.000002840 -0.000002451 3 6 -0.000002738 0.000003014 -0.000002962 4 6 -0.000056034 -0.000004593 -0.000059526 5 1 -0.000004715 0.000000495 -0.000005332 6 1 0.000004823 0.000000674 0.000002371 7 1 0.000004797 -0.000000660 0.000002329 8 1 -0.000004875 -0.000000498 -0.000005480 9 6 -0.000102334 0.000003578 -0.000124512 10 6 -0.000149557 -0.000004123 -0.000177499 11 1 -0.000016796 0.000000108 -0.000017572 12 1 -0.000012608 -0.000000300 -0.000015541 13 6 -0.000101437 -0.000002926 -0.000122815 14 6 -0.000145506 0.000004135 -0.000173389 15 1 -0.000016359 -0.000000084 -0.000017203 16 1 -0.000012106 0.000000280 -0.000015012 17 16 0.000291710 0.000024073 0.000504970 18 8 0.000465924 -0.000014282 0.000233111 19 8 -0.000084803 -0.000010755 0.000054873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504970 RMS 0.000118055 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 = 0.013688387 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.19054 # 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 -1.955919 -1.416304 -0.182109 2 6 0 -2.869176 -0.729356 0.530409 3 6 0 -2.869482 0.728949 0.530570 4 6 0 -1.956697 1.416455 -0.182017 5 1 0 -1.945312 -2.506427 -0.193403 6 1 0 -3.631946 -1.229408 1.125721 7 1 0 -3.632339 1.228535 1.126166 8 1 0 -1.946613 2.506575 -0.193123 9 6 0 -0.923092 0.744356 -0.988447 10 6 0 -0.030512 1.470968 -1.681662 11 1 0 0.750005 1.041056 -2.293982 12 1 0 -0.022973 2.550831 -1.692728 13 6 0 -0.922323 -0.743579 -0.988030 14 6 0 -0.028305 -1.469662 -1.679938 15 1 0 0.752467 -1.039354 -2.291671 16 1 0 -0.019622 -2.549540 -1.690353 17 16 0 2.100818 0.004935 0.852895 18 8 0 1.933466 -0.006782 2.247895 19 8 0 3.147573 -0.004596 -0.086146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346706 0.000000 3 C 2.438159 1.458305 0.000000 4 C 2.832759 2.438170 1.346707 0.000000 5 H 1.090233 2.129650 3.441785 3.922915 0.000000 6 H 2.134107 1.089159 2.184197 3.393704 2.493110 7 H 3.393690 2.184189 1.089160 2.134111 4.305491 8 H 3.922905 3.441783 2.129642 1.090223 5.013002 9 C 2.526928 2.875064 2.469025 1.473223 3.499231 10 C 3.780501 4.218139 3.674822 2.441741 4.658438 11 H 4.221451 4.920367 4.601760 3.453630 4.925627 12 H 4.664377 4.878815 4.045359 2.703396 5.614198 13 C 1.473224 2.469027 2.875050 2.526922 2.187594 14 C 2.441728 3.674811 4.218119 3.780494 2.638102 15 H 3.453650 4.601796 4.920412 4.221517 3.719279 16 H 2.703382 4.045344 4.878800 4.664382 2.439467 17 S 4.421343 5.034285 5.033088 4.418920 4.875741 18 O 4.797811 5.151431 5.153524 4.802441 5.220448 19 O 5.296014 6.091526 6.092896 5.299259 5.675222 6 7 8 9 10 6 H 0.000000 7 H 2.457943 0.000000 8 H 4.305492 2.493106 0.000000 9 C 3.962744 3.470739 2.187590 0.000000 10 C 5.305069 4.573382 2.638120 1.343581 0.000000 11 H 6.004238 5.562148 3.719288 2.142827 1.081188 12 H 5.937891 4.766776 2.439502 2.137657 1.079946 13 C 3.470739 3.962732 3.499222 1.487936 2.486096 14 C 4.573366 5.305049 4.658432 2.486098 2.940631 15 H 5.562172 6.004286 4.925703 2.772637 2.699423 16 H 4.766750 5.937874 5.614205 3.486931 4.020532 17 S 5.870487 5.868642 4.871761 3.616810 3.621574 18 O 5.807572 5.810548 5.227863 4.381557 4.634908 19 O 6.995046 6.996965 5.680507 4.236200 3.850089 11 12 13 14 15 11 H 0.000000 12 H 1.799561 0.000000 13 C 2.772565 3.486914 0.000000 14 C 2.699356 4.020517 1.343578 0.000000 15 H 2.080413 3.721487 2.142868 1.081197 0.000000 16 H 3.721435 5.100373 2.137667 1.079963 1.799546 17 S 3.577859 4.179984 3.617825 3.622547 3.577274 18 O 4.809074 5.088964 4.378311 4.627790 4.802981 19 O 3.422902 4.377633 4.233620 3.843540 3.416373 16 17 18 19 16 H 0.000000 17 S 4.182072 0.000000 18 O 5.078383 1.405052 0.000000 19 O 4.368221 1.406266 2.630934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174803 0.5715505 0.5454057 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5416988983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000372 0.000001 -0.000458 Rot= 1.000000 0.000002 -0.000047 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132204206997E-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=6.57D-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=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.77D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.56D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052227 0.000004391 -0.000055378 2 6 -0.000004521 -0.000002630 -0.000005170 3 6 -0.000004810 0.000002827 -0.000005720 4 6 -0.000053431 -0.000004271 -0.000056630 5 1 -0.000004475 0.000000464 -0.000005041 6 1 0.000004219 0.000000627 0.000001840 7 1 0.000004194 -0.000000610 0.000001793 8 1 -0.000004646 -0.000000463 -0.000005198 9 6 -0.000095356 0.000003380 -0.000115304 10 6 -0.000138529 -0.000003808 -0.000163136 11 1 -0.000015523 0.000000115 -0.000016087 12 1 -0.000011688 -0.000000276 -0.000014289 13 6 -0.000094408 -0.000002699 -0.000113481 14 6 -0.000134191 0.000003797 -0.000158764 15 1 -0.000015058 -0.000000097 -0.000015691 16 1 -0.000011149 0.000000259 -0.000013728 17 16 0.000276416 0.000025399 0.000477282 18 8 0.000446342 -0.000015122 0.000211530 19 8 -0.000091158 -0.000011281 0.000051172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477282 RMS 0.000111380 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 = 0.015212837 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.43482 # 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 -1.958694 -1.416289 -0.185212 2 6 0 -2.869693 -0.729352 0.530203 3 6 0 -2.870023 0.728951 0.530338 4 6 0 -1.959539 1.416451 -0.185195 5 1 0 -1.948245 -2.506409 -0.196715 6 1 0 -3.630651 -1.229401 1.127820 7 1 0 -3.631070 1.228529 1.128238 8 1 0 -1.949656 2.506568 -0.196554 9 6 0 -0.928304 0.744351 -0.994661 10 6 0 -0.037855 1.470935 -1.690623 11 1 0 0.741090 1.040866 -2.304834 12 1 0 -0.030407 2.550782 -1.701939 13 6 0 -0.927458 -0.743558 -0.994153 14 6 0 -0.035418 -1.469609 -1.688625 15 1 0 0.743818 -1.039146 -2.302209 16 1 0 -0.026712 -2.549473 -1.699155 17 16 0 2.106053 0.005502 0.862243 18 8 0 1.951481 -0.007459 2.258762 19 8 0 3.144946 -0.005095 -0.085515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346707 0.000000 3 C 2.438152 1.458303 0.000000 4 C 2.832740 2.438165 1.346709 0.000000 5 H 1.090231 2.129649 3.441778 3.922894 0.000000 6 H 2.134110 1.089152 2.184189 3.393694 2.493118 7 H 3.393679 2.184180 1.089154 2.134113 4.305481 8 H 3.922883 3.441776 2.129641 1.090221 5.012977 9 C 2.526910 2.875065 2.469033 1.473227 3.499206 10 C 3.780468 4.218132 3.674831 2.441752 4.658392 11 H 4.221284 4.920250 4.601698 3.453597 4.925429 12 H 4.664375 4.878860 4.045435 2.703473 5.614177 13 C 1.473227 2.469036 2.875050 2.526904 2.187592 14 C 2.441738 3.674818 4.218109 3.780461 2.638117 15 H 3.453619 4.601738 4.920298 4.221356 3.719297 16 H 2.703458 4.045419 4.878844 4.664381 2.439564 17 S 4.431796 5.040665 5.039332 4.429101 4.885531 18 O 4.821543 5.172307 5.174616 4.826647 5.242326 19 O 5.296088 6.089297 6.090809 5.299670 5.675344 6 7 8 9 10 6 H 0.000000 7 H 2.457930 0.000000 8 H 4.305482 2.493113 0.000000 9 C 3.962739 3.470745 2.187588 0.000000 10 C 5.305056 4.573394 2.638136 1.343573 0.000000 11 H 6.004111 5.562103 3.719306 2.142745 1.081189 12 H 5.937935 4.766868 2.439601 2.137675 1.079932 13 C 3.470744 3.962725 3.499195 1.487909 2.486049 14 C 4.573376 5.305034 4.658386 2.486051 2.940545 15 H 5.562129 6.004162 4.925512 2.772461 2.699177 16 H 4.766840 5.937916 5.614185 3.486898 4.020432 17 S 5.874120 5.872063 4.881101 3.633361 3.641560 18 O 5.825150 5.828432 5.250502 4.409438 4.662698 19 O 6.991411 6.993527 5.681175 4.240234 3.858142 11 12 13 14 15 11 H 0.000000 12 H 1.799593 0.000000 13 C 2.772383 3.486880 0.000000 14 C 2.699104 4.020415 1.343569 0.000000 15 H 2.080015 3.721200 2.142790 1.081199 0.000000 16 H 3.721142 5.100256 2.137686 1.079951 1.799577 17 S 3.600760 4.197373 3.634486 3.642633 3.600101 18 O 4.836367 5.114649 4.405859 4.654838 4.829625 19 O 3.434812 4.384997 4.237385 3.850906 3.427595 16 17 18 19 16 H 0.000000 17 S 4.199683 0.000000 18 O 5.102959 1.405108 0.000000 19 O 4.374598 1.406292 2.630589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4118457 0.5695032 0.5427041 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.3010409877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000370 0.000001 -0.000453 Rot= 1.000000 0.000002 -0.000044 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132671143962E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.21D-07 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.81D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.71D-09 Max=5.76D-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 -0.000049600 0.000004052 -0.000052433 2 6 -0.000006606 -0.000002400 -0.000007728 3 6 -0.000006917 0.000002622 -0.000008323 4 6 -0.000050893 -0.000003925 -0.000053775 5 1 -0.000004238 0.000000430 -0.000004751 6 1 0.000003608 0.000000577 0.000001342 7 1 0.000003583 -0.000000557 0.000001290 8 1 -0.000004423 -0.000000427 -0.000004919 9 6 -0.000088512 0.000003172 -0.000106288 10 6 -0.000127683 -0.000003482 -0.000149143 11 1 -0.000014257 0.000000117 -0.000014646 12 1 -0.000010785 -0.000000253 -0.000013074 13 6 -0.000087507 -0.000002454 -0.000104332 14 6 -0.000123029 0.000003451 -0.000144480 15 1 -0.000013762 -0.000000105 -0.000014224 16 1 -0.000010207 0.000000237 -0.000012475 17 16 0.000261742 0.000026804 0.000449990 18 8 0.000426843 -0.000016025 0.000189974 19 8 -0.000097355 -0.000011835 0.000047996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449990 RMS 0.000104871 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.017018669 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.67910 # 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 -1.961511 -1.416273 -0.188347 2 6 0 -2.870353 -0.729348 0.529820 3 6 0 -2.870711 0.728953 0.529924 4 6 0 -1.962433 1.416448 -0.188416 5 1 0 -1.951213 -2.506391 -0.200046 6 1 0 -3.629581 -1.229393 1.129625 7 1 0 -3.630030 1.228524 1.130013 8 1 0 -1.952750 2.506561 -0.200023 9 6 0 -0.933465 0.744347 -1.000765 10 6 0 -0.045067 1.470905 -1.699357 11 1 0 0.732378 1.040685 -2.315364 12 1 0 -0.037717 2.550736 -1.710922 13 6 0 -0.932532 -0.743535 -1.000156 14 6 0 -0.042367 -1.469556 -1.697045 15 1 0 0.735410 -1.038945 -2.312379 16 1 0 -0.033626 -2.549407 -1.707670 17 16 0 2.111277 0.006143 0.871605 18 8 0 1.969848 -0.008228 2.269558 19 8 0 3.141958 -0.005658 -0.085099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346708 0.000000 3 C 2.438145 1.458301 0.000000 4 C 2.832721 2.438159 1.346710 0.000000 5 H 1.090230 2.129650 3.441771 3.922872 0.000000 6 H 2.134111 1.089146 2.184181 3.393683 2.493125 7 H 3.393667 2.184171 1.089148 2.134115 4.305470 8 H 3.922861 3.441769 2.129640 1.090218 5.012953 9 C 2.526892 2.875066 2.469042 1.473230 3.499180 10 C 3.780437 4.218125 3.674840 2.441762 4.658348 11 H 4.221123 4.920138 4.601639 3.453565 4.925239 12 H 4.664373 4.878904 4.045508 2.703547 5.614156 13 C 1.473231 2.469044 2.875049 2.526885 2.187589 14 C 2.441746 3.674826 4.218100 3.780428 2.638129 15 H 3.453589 4.601682 4.920189 4.221201 3.719313 16 H 2.703531 4.045491 4.878885 4.664380 2.439655 17 S 4.442339 5.047218 5.045731 4.439338 4.895416 18 O 4.845562 5.193675 5.196227 4.851203 5.264455 19 O 5.295838 6.086850 6.088522 5.299799 5.675146 6 7 8 9 10 6 H 0.000000 7 H 2.457916 0.000000 8 H 4.305471 2.493120 0.000000 9 C 3.962734 3.470750 2.187585 0.000000 10 C 5.305044 4.573406 2.638150 1.343565 0.000000 11 H 6.003989 5.562059 3.719323 2.142666 1.081191 12 H 5.937977 4.766956 2.439696 2.137692 1.079918 13 C 3.470749 3.962718 3.499169 1.487883 2.486005 14 C 4.573385 5.305018 4.658341 2.486007 2.940463 15 H 5.562087 6.004044 4.925329 2.772293 2.698942 16 H 4.766925 5.937956 5.614165 3.486867 4.020337 17 S 5.877974 5.875679 4.890480 3.649818 3.661311 18 O 5.843313 5.846944 5.273497 4.437411 4.690416 19 O 6.987620 6.989959 5.681593 4.243822 3.865643 11 12 13 14 15 11 H 0.000000 12 H 1.799624 0.000000 13 C 2.772208 3.486847 0.000000 14 C 2.698863 4.020319 1.343560 0.000000 15 H 2.079635 3.720925 2.142715 1.081203 0.000000 16 H 3.720862 5.100146 2.137704 1.079939 1.799607 17 S 3.623315 4.214567 3.651066 3.662491 3.622565 18 O 4.863441 5.140315 4.433454 4.681713 4.855962 19 O 3.446011 4.391899 4.240668 3.857629 3.438013 16 17 18 19 16 H 0.000000 17 S 4.217121 0.000000 18 O 5.127362 1.405162 0.000000 19 O 4.380381 1.406316 2.630258 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4064558 0.5674350 0.5400269 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0644191075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000368 0.000001 -0.000446 Rot= 1.000000 0.000002 -0.000041 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133108122653E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=2.01D-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=6.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.85D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.78D-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 -0.000047044 0.000003695 -0.000049527 2 6 -0.000008721 -0.000002159 -0.000010121 3 6 -0.000009051 0.000002407 -0.000010770 4 6 -0.000048433 -0.000003561 -0.000050972 5 1 -0.000004012 0.000000391 -0.000004467 6 1 0.000002993 0.000000524 0.000000877 7 1 0.000002963 -0.000000501 0.000000820 8 1 -0.000004209 -0.000000391 -0.000004649 9 6 -0.000081829 0.000002955 -0.000097493 10 6 -0.000117061 -0.000003150 -0.000135570 11 1 -0.000013009 0.000000120 -0.000013256 12 1 -0.000009902 -0.000000232 -0.000011895 13 6 -0.000080755 -0.000002178 -0.000095389 14 6 -0.000112072 0.000003091 -0.000130585 15 1 -0.000012473 -0.000000104 -0.000012805 16 1 -0.000009283 0.000000210 -0.000011254 17 16 0.000247773 0.000028307 0.000423169 18 8 0.000407490 -0.000017001 0.000168469 19 8 -0.000103367 -0.000012422 0.000045417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423169 RMS 0.000098557 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 295 Maximum DWI gradient std dev = 0.019163987 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.92338 # 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 -1.964377 -1.416256 -0.191511 2 6 0 -2.871177 -0.729342 0.529245 3 6 0 -2.871566 0.728957 0.529314 4 6 0 -1.965388 1.416446 -0.191680 5 1 0 -1.954221 -2.506372 -0.203397 6 1 0 -3.628767 -1.229384 1.131109 7 1 0 -3.629250 1.228519 1.131461 8 1 0 -1.955903 2.506555 -0.203534 9 6 0 -0.938566 0.744345 -1.006748 10 6 0 -0.052132 1.470879 -1.707838 11 1 0 0.723896 1.040513 -2.325534 12 1 0 -0.044885 2.550694 -1.719654 13 6 0 -0.937532 -0.743512 -1.006020 14 6 0 -0.049129 -1.469505 -1.705166 15 1 0 0.727279 -1.038752 -2.322135 16 1 0 -0.040341 -2.549344 -1.715864 17 16 0 2.116492 0.006872 0.880977 18 8 0 1.988588 -0.009105 2.280268 19 8 0 3.138583 -0.006292 -0.084916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346709 0.000000 3 C 2.438138 1.458299 0.000000 4 C 2.832702 2.438154 1.346712 0.000000 5 H 1.090229 2.129650 3.441764 3.922851 0.000000 6 H 2.134113 1.089139 2.184172 3.393673 2.493132 7 H 3.393654 2.184161 1.089141 2.134117 4.305459 8 H 3.922839 3.441762 2.129639 1.090215 5.012928 9 C 2.526874 2.875067 2.469050 1.473234 3.499155 10 C 3.780407 4.218119 3.674848 2.441771 4.658306 11 H 4.220969 4.920030 4.601583 3.453535 4.925055 12 H 4.664371 4.878946 4.045579 2.703619 5.614135 13 C 1.473234 2.469053 2.875048 2.526866 2.187587 14 C 2.441754 3.674832 4.218090 3.780397 2.638139 15 H 3.453560 4.601629 4.920085 4.221053 3.719328 16 H 2.703600 4.045560 4.878925 4.664378 2.439742 17 S 4.452978 5.053965 5.052306 4.449633 4.905402 18 O 4.869877 5.215567 5.218398 4.876131 5.286841 19 O 5.295240 6.084178 6.086030 5.299632 5.674601 6 7 8 9 10 6 H 0.000000 7 H 2.457903 0.000000 8 H 4.305460 2.493126 0.000000 9 C 3.962728 3.470755 2.187582 0.000000 10 C 5.305031 4.573416 2.638163 1.343557 0.000000 11 H 6.003872 5.562017 3.719339 2.142590 1.081194 12 H 5.938017 4.767041 2.439786 2.137709 1.079904 13 C 3.470754 3.962710 3.499143 1.487857 2.485962 14 C 4.573393 5.305003 4.658298 2.485964 2.940387 15 H 5.562047 6.003931 4.925154 2.772132 2.698720 16 H 4.767006 5.937994 5.614146 3.486838 4.020247 17 S 5.882082 5.879517 4.899895 3.666162 3.680789 18 O 5.862109 5.866139 5.296870 4.465467 4.718038 19 O 6.983674 6.986265 5.681748 4.246926 3.872541 11 12 13 14 15 11 H 0.000000 12 H 1.799655 0.000000 13 C 2.772040 3.486816 0.000000 14 C 2.698632 4.020227 1.343552 0.000000 15 H 2.079271 3.720664 2.142644 1.081207 0.000000 16 H 3.720595 5.100041 2.137723 1.079927 1.799636 17 S 3.645469 4.231532 3.667546 3.682083 3.644608 18 O 4.890251 5.165943 4.461079 4.708370 4.881925 19 O 3.456427 4.398297 4.243424 3.863640 3.447538 16 17 18 19 16 H 0.000000 17 S 4.234353 0.000000 18 O 5.151547 1.405216 0.000000 19 O 4.385506 1.406341 2.629942 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4013242 0.5653456 0.5373757 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8321165473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000366 0.000001 -0.000439 Rot= 1.000000 0.000002 -0.000039 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133516041982E-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=6.60D-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=8.17D-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=6.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.89D-08 Max=2.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.81D-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 -0.000044569 0.000003316 -0.000046677 2 6 -0.000010856 -0.000001901 -0.000012348 3 6 -0.000011209 0.000002178 -0.000013053 4 6 -0.000046067 -0.000003174 -0.000048235 5 1 -0.000003790 0.000000351 -0.000004187 6 1 0.000002374 0.000000468 0.000000447 7 1 0.000002342 -0.000000442 0.000000387 8 1 -0.000004004 -0.000000352 -0.000004383 9 6 -0.000075341 0.000002721 -0.000088953 10 6 -0.000106709 -0.000002808 -0.000122454 11 1 -0.000011776 0.000000116 -0.000011920 12 1 -0.000009046 -0.000000211 -0.000010759 13 6 -0.000074190 -0.000001885 -0.000086686 14 6 -0.000101346 0.000002725 -0.000117108 15 1 -0.000011199 -0.000000099 -0.000011437 16 1 -0.000008379 0.000000183 -0.000010069 17 16 0.000234605 0.000029922 0.000396903 18 8 0.000388336 -0.000018063 0.000147036 19 8 -0.000109177 -0.000013047 0.000043494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396903 RMS 0.000092470 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 = 0.021717712 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 14.16766 # 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 -1.967298 -1.416237 -0.194707 2 6 0 -2.872186 -0.729336 0.528462 3 6 0 -2.872612 0.728961 0.528489 4 6 0 -1.968411 1.416445 -0.194991 5 1 0 -1.957275 -2.506352 -0.206767 6 1 0 -3.628242 -1.229374 1.132240 7 1 0 -3.628766 1.228515 1.132550 8 1 0 -1.959123 2.506551 -0.207088 9 6 0 -0.943600 0.744343 -1.012591 10 6 0 -0.059028 1.470857 -1.716038 11 1 0 0.715677 1.040351 -2.335300 12 1 0 -0.051895 2.550656 -1.728110 13 6 0 -0.942450 -0.743487 -1.011727 14 6 0 -0.055675 -1.469455 -1.712949 15 1 0 0.719464 -1.038566 -2.331426 16 1 0 -0.046826 -2.549281 -1.723698 17 16 0 2.121695 0.007702 0.890349 18 8 0 2.007720 -0.010110 2.290873 19 8 0 3.134794 -0.007011 -0.084985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346711 0.000000 3 C 2.438130 1.458297 0.000000 4 C 2.832682 2.438148 1.346713 0.000000 5 H 1.090227 2.129650 3.441757 3.922830 0.000000 6 H 2.134114 1.089132 2.184163 3.393662 2.493139 7 H 3.393642 2.184151 1.089135 2.134119 4.305448 8 H 3.922816 3.441755 2.129638 1.090213 5.012903 9 C 2.526856 2.875069 2.469059 1.473237 3.499130 10 C 3.780378 4.218114 3.674856 2.441780 4.658265 11 H 4.220820 4.919928 4.601529 3.453505 4.924879 12 H 4.664369 4.878986 4.045647 2.703687 5.614115 13 C 1.473237 2.469061 2.875046 2.526847 2.187584 14 C 2.441760 3.674838 4.218081 3.780367 2.638147 15 H 3.453534 4.601579 4.919987 4.220912 3.719342 16 H 2.703667 4.045625 4.878963 4.664377 2.439823 17 S 4.463722 5.060933 5.059077 4.459987 4.915499 18 O 4.894493 5.238021 5.241170 4.901449 5.309483 19 O 5.294270 6.081273 6.083332 5.299153 5.673685 6 7 8 9 10 6 H 0.000000 7 H 2.457889 0.000000 8 H 4.305449 2.493133 0.000000 9 C 3.962723 3.470760 2.187578 0.000000 10 C 5.305019 4.573425 2.638173 1.343550 0.000000 11 H 6.003760 5.561976 3.719353 2.142517 1.081198 12 H 5.938055 4.767121 2.439872 2.137725 1.079890 13 C 3.470758 3.962702 3.499116 1.487831 2.485922 14 C 4.573399 5.304987 4.658257 2.485924 2.940316 15 H 5.562009 6.003823 4.924986 2.771980 2.698509 16 H 4.767083 5.938029 5.614127 3.486809 4.020164 17 S 5.886481 5.883609 4.909347 3.682371 3.699949 18 O 5.881590 5.886075 5.320642 4.493592 4.745529 19 O 6.979575 6.982454 5.681628 4.249504 3.878778 11 12 13 14 15 11 H 0.000000 12 H 1.799685 0.000000 13 C 2.771878 3.486785 0.000000 14 C 2.698413 4.020141 1.343545 0.000000 15 H 2.078924 3.720416 2.142577 1.081212 0.000000 16 H 3.720340 5.099941 2.137741 1.079916 1.799665 17 S 3.667160 4.248227 3.683906 3.701364 3.666164 18 O 4.916739 5.191509 4.488709 4.734753 4.907440 19 O 3.465979 4.404146 4.245605 3.868863 3.456069 16 17 18 19 16 H 0.000000 17 S 4.251340 0.000000 18 O 5.175455 1.405268 0.000000 19 O 4.389900 1.406365 2.629641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3964669 0.5632348 0.5347525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6044628139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000364 0.000001 -0.000431 Rot= 1.000000 0.000003 -0.000035 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133895915858E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.25D-07 Max=1.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.93D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.82D-09 Max=5.90D-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 -0.000042187 0.000002922 -0.000043887 2 6 -0.000013004 -0.000001630 -0.000014410 3 6 -0.000013389 0.000001937 -0.000015175 4 6 -0.000043806 -0.000002765 -0.000045570 5 1 -0.000003578 0.000000310 -0.000003913 6 1 0.000001755 0.000000410 0.000000053 7 1 0.000001721 -0.000000380 -0.000000013 8 1 -0.000003808 -0.000000310 -0.000004124 9 6 -0.000069073 0.000002463 -0.000080695 10 6 -0.000096664 -0.000002454 -0.000109831 11 1 -0.000010566 0.000000107 -0.000010642 12 1 -0.000008218 -0.000000187 -0.000009666 13 6 -0.000067833 -0.000001572 -0.000078250 14 6 -0.000090889 0.000002355 -0.000104078 15 1 -0.000009944 -0.000000092 -0.000010119 16 1 -0.000007499 0.000000158 -0.000008925 17 16 0.000222322 0.000031665 0.000371260 18 8 0.000369437 -0.000019223 0.000125695 19 8 -0.000114775 -0.000013715 0.000042293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371260 RMS 0.000086642 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 = 0.024761349 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 14.41193 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001499 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 -14.41193 2 -0.01735 -14.16766 3 -0.01731 -13.92338 4 -0.01727 -13.67910 5 -0.01722 -13.43482 6 -0.01717 -13.19054 7 -0.01712 -12.94626 8 -0.01706 -12.70197 9 -0.01700 -12.45769 10 -0.01694 -12.21340 11 -0.01688 -11.96912 12 -0.01681 -11.72483 13 -0.01673 -11.48054 14 -0.01666 -11.23626 15 -0.01658 -10.99197 16 -0.01650 -10.74768 17 -0.01641 -10.50339 18 -0.01632 -10.25910 19 -0.01623 -10.01481 20 -0.01614 -9.77052 21 -0.01604 -9.52624 22 -0.01593 -9.28195 23 -0.01583 -9.03766 24 -0.01572 -8.79337 25 -0.01560 -8.54908 26 -0.01548 -8.30479 27 -0.01536 -8.06051 28 -0.01523 -7.81622 29 -0.01510 -7.57193 30 -0.01495 -7.32765 31 -0.01480 -7.08336 32 -0.01464 -6.83907 33 -0.01447 -6.59479 34 -0.01429 -6.35050 35 -0.01409 -6.10621 36 -0.01388 -5.86193 37 -0.01366 -5.61764 38 -0.01341 -5.37336 39 -0.01315 -5.12908 40 -0.01286 -4.88480 41 -0.01255 -4.64053 42 -0.01221 -4.39628 43 -0.01184 -4.15203 44 -0.01143 -3.90779 45 -0.01098 -3.66355 46 -0.01049 -3.41932 47 -0.00994 -3.17510 48 -0.00935 -2.93088 49 -0.00869 -2.68665 50 -0.00797 -2.44242 51 -0.00718 -2.19819 52 -0.00633 -1.95395 53 -0.00543 -1.70970 54 -0.00448 -1.46544 55 -0.00351 -1.22119 56 -0.00254 -0.97693 57 -0.00162 -0.73268 58 -0.00082 -0.48844 59 -0.00023 -0.24423 60 0.00000 0.00000 61 -0.00030 0.24424 62 -0.00137 0.48845 63 -0.00340 0.73269 64 -0.00647 0.97695 65 -0.01052 1.22121 66 -0.01536 1.46547 67 -0.02077 1.70973 68 -0.02654 1.95398 69 -0.03251 2.19824 70 -0.03853 2.44250 71 -0.04448 2.68675 72 -0.05024 2.93101 73 -0.05571 3.17526 74 -0.06082 3.41950 75 -0.06549 3.66373 76 -0.06964 3.90791 77 -0.07325 4.15203 78 -0.07631 4.39604 79 -0.07884 4.63989 80 -0.08093 4.88365 81 -0.08268 5.12747 82 -0.08415 5.37143 83 -0.08540 5.61546 84 -0.08648 5.85948 85 -0.08741 6.10345 86 -0.08822 6.34738 87 -0.08896 6.59134 88 -0.08963 6.83537 89 -0.09026 7.07949 90 -0.09087 7.32368 91 -0.09145 7.56792 92 -0.09202 7.81218 93 -0.09257 8.05645 94 -0.09311 8.30073 95 -0.09362 8.54502 96 -0.09413 8.78930 97 -0.09462 9.03359 98 -0.09510 9.27787 99 -0.09556 9.52216 100 -0.09601 9.76645 101 -0.09645 10.01074 102 -0.09688 10.25502 103 -0.09729 10.49931 104 -0.09769 10.74360 105 -0.09807 10.98789 106 -0.09845 11.23217 107 -0.09881 11.47646 108 -0.09916 11.72075 109 -0.09950 11.96504 110 -0.09983 12.20932 111 -0.10015 12.45361 112 -0.10045 12.69790 113 -0.10075 12.94219 114 -0.10103 13.18648 115 -0.10131 13.43076 116 -0.10157 13.67505 117 -0.10182 13.91934 118 -0.10207 14.16363 119 -0.10230 14.40792 120 -0.10253 14.65221 121 -0.10274 14.89649 122 -0.10295 15.14078 123 -0.10315 15.38507 124 -0.10333 15.62936 125 -0.10351 15.87364 126 -0.10369 16.11793 127 -0.10385 16.36222 128 -0.10401 16.60651 129 -0.10415 16.85079 130 -0.10429 17.09508 131 -0.10443 17.33937 132 -0.10455 17.58366 133 -0.10467 17.82794 134 -0.10478 18.07223 135 -0.10488 18.31652 136 -0.10498 18.56081 137 -0.10507 18.80510 138 -0.10515 19.04939 139 -0.10523 19.29367 140 -0.10530 19.53796 141 -0.10536 19.78225 142 -0.10541 20.02654 143 -0.10547 20.27083 144 -0.10551 20.51512 145 -0.10555 20.75942 -------------------------------------------------------------------------- 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 -1.967298 -1.416237 -0.194707 2 6 0 -2.872186 -0.729336 0.528462 3 6 0 -2.872612 0.728961 0.528489 4 6 0 -1.968411 1.416445 -0.194991 5 1 0 -1.957275 -2.506352 -0.206767 6 1 0 -3.628242 -1.229374 1.132240 7 1 0 -3.628766 1.228515 1.132550 8 1 0 -1.959123 2.506551 -0.207088 9 6 0 -0.943600 0.744343 -1.012591 10 6 0 -0.059028 1.470857 -1.716038 11 1 0 0.715677 1.040351 -2.335300 12 1 0 -0.051895 2.550656 -1.728110 13 6 0 -0.942450 -0.743487 -1.011727 14 6 0 -0.055675 -1.469455 -1.712949 15 1 0 0.719464 -1.038566 -2.331426 16 1 0 -0.046826 -2.549281 -1.723698 17 16 0 2.121695 0.007702 0.890349 18 8 0 2.007720 -0.010110 2.290873 19 8 0 3.134794 -0.007011 -0.084985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346711 0.000000 3 C 2.438130 1.458297 0.000000 4 C 2.832682 2.438148 1.346713 0.000000 5 H 1.090227 2.129650 3.441757 3.922830 0.000000 6 H 2.134114 1.089132 2.184163 3.393662 2.493139 7 H 3.393642 2.184151 1.089135 2.134119 4.305448 8 H 3.922816 3.441755 2.129638 1.090213 5.012903 9 C 2.526856 2.875069 2.469059 1.473237 3.499130 10 C 3.780378 4.218114 3.674856 2.441780 4.658265 11 H 4.220820 4.919928 4.601529 3.453505 4.924879 12 H 4.664369 4.878986 4.045647 2.703687 5.614115 13 C 1.473237 2.469061 2.875046 2.526847 2.187584 14 C 2.441760 3.674838 4.218081 3.780367 2.638147 15 H 3.453534 4.601579 4.919987 4.220912 3.719342 16 H 2.703667 4.045625 4.878963 4.664377 2.439823 17 S 4.463722 5.060933 5.059077 4.459987 4.915499 18 O 4.894493 5.238021 5.241170 4.901449 5.309483 19 O 5.294270 6.081273 6.083332 5.299153 5.673685 6 7 8 9 10 6 H 0.000000 7 H 2.457889 0.000000 8 H 4.305449 2.493133 0.000000 9 C 3.962723 3.470760 2.187578 0.000000 10 C 5.305019 4.573425 2.638173 1.343550 0.000000 11 H 6.003760 5.561976 3.719353 2.142517 1.081198 12 H 5.938055 4.767121 2.439872 2.137725 1.079890 13 C 3.470758 3.962702 3.499116 1.487831 2.485922 14 C 4.573399 5.304987 4.658257 2.485924 2.940316 15 H 5.562009 6.003823 4.924986 2.771980 2.698509 16 H 4.767083 5.938029 5.614127 3.486809 4.020164 17 S 5.886481 5.883609 4.909347 3.682371 3.699949 18 O 5.881590 5.886075 5.320642 4.493592 4.745529 19 O 6.979575 6.982454 5.681628 4.249504 3.878778 11 12 13 14 15 11 H 0.000000 12 H 1.799685 0.000000 13 C 2.771878 3.486785 0.000000 14 C 2.698413 4.020141 1.343545 0.000000 15 H 2.078924 3.720416 2.142577 1.081212 0.000000 16 H 3.720340 5.099941 2.137741 1.079916 1.799665 17 S 3.667160 4.248227 3.683906 3.701364 3.666164 18 O 4.916739 5.191509 4.488709 4.734753 4.907440 19 O 3.465979 4.404146 4.245605 3.868863 3.456069 16 17 18 19 16 H 0.000000 17 S 4.251340 0.000000 18 O 5.175455 1.405268 0.000000 19 O 4.389900 1.406365 2.629641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3964669 0.5632348 0.5347525 ********************************************************************** 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 -- -0.63251 -0.60973 -0.59671 -0.56232 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53174 -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 -0.32380 Alpha virt. eigenvalues -- -0.03312 -0.01611 0.01398 0.03362 0.03434 Alpha virt. eigenvalues -- 0.08980 0.11231 0.13537 0.13852 0.14949 Alpha virt. eigenvalues -- 0.16351 0.18498 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21035 0.21336 0.21540 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22368 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 4.174108 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.133200 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.132861 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174546 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847546 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851617 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851667 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847585 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.946122 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.369281 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.836025 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841609 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.946591 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.368882 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.835984 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841533 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.856725 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.567728 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.576390 Mulliken charges: 1 1 C -0.174108 2 C -0.133200 3 C -0.132861 4 C -0.174546 5 H 0.152454 6 H 0.148383 7 H 0.148333 8 H 0.152415 9 C 0.053878 10 C -0.369281 11 H 0.163975 12 H 0.158391 13 C 0.053409 14 C -0.368882 15 H 0.164016 16 H 0.158467 17 S 1.143275 18 O -0.567728 19 O -0.576390 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021655 2 C 0.015182 3 C 0.015473 4 C -0.022131 9 C 0.053878 10 C -0.046915 13 C 0.053409 14 C -0.046399 17 S 1.143275 18 O -0.567728 19 O -0.576390 APT charges: 1 1 C -0.174108 2 C -0.133200 3 C -0.132861 4 C -0.174546 5 H 0.152454 6 H 0.148383 7 H 0.148333 8 H 0.152415 9 C 0.053878 10 C -0.369281 11 H 0.163975 12 H 0.158391 13 C 0.053409 14 C -0.368882 15 H 0.164016 16 H 0.158467 17 S 1.143275 18 O -0.567728 19 O -0.576390 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021655 2 C 0.015182 3 C 0.015473 4 C -0.022131 9 C 0.053878 10 C -0.046915 13 C 0.053409 14 C -0.046399 17 S 1.143275 18 O -0.567728 19 O -0.576390 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4953 Y= 0.0704 Z= -0.6501 Tot= 2.5796 N-N= 3.206044628139D+02 E-N=-5.698016564420D+02 KE=-3.403491260663D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.168 -0.112 70.635 -51.870 -0.144 77.909 This type of calculation cannot be archived. IT IS NOT EASY TO DESCRIBE THE SEA WITH THE MOUTH -- KOKYU Job cpu time: 0 days 0 hours 13 minutes 28.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 20 15:05:14 2017.