Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9212. 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 15-Feb-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WL T_exercise 3_cheletropic_frozen_TS_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; ---------------------------------------- WLT_exercise 3_cheletropic_frozen_TS_IRC ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.85283 -0.72399 0.44644 C 1.80164 -1.41358 -0.05879 C 0.65605 -0.72992 -0.64527 C 0.65605 0.72992 -0.64527 C 1.80164 1.41358 -0.05879 C 2.85283 0.72399 0.44644 H 3.71958 -1.23183 0.86826 H 1.7839 -2.50333 -0.05895 H 1.7839 2.50333 -0.05895 H 3.71958 1.23183 0.86826 S -1.81077 0. 0.37046 C -0.48518 1.4132 -0.99081 C -0.48518 -1.41319 -0.99081 O -3.12575 0. -0.18044 O -1.42181 0. 1.74024 H -0.6016 2.46555 -0.75829 H -1.17755 1.09228 -1.76334 H -0.6016 -2.46555 -0.75829 H -1.17755 -1.09227 -1.76334 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 2.852831 -0.723993 0.446441 2 6 0 1.801642 -1.413580 -0.058789 3 6 0 0.656047 -0.729920 -0.645269 4 6 0 0.656047 0.729922 -0.645267 5 6 0 1.801643 1.413580 -0.058786 6 6 0 2.852832 0.723990 0.446443 7 1 0 3.719580 -1.231830 0.868261 8 1 0 1.783901 -2.503327 -0.058952 9 1 0 1.783904 2.503327 -0.058946 10 1 0 3.719581 1.231825 0.868264 11 16 0 -1.810765 0.000000 0.370457 12 6 0 -0.485182 1.413197 -0.990810 13 6 0 -0.485183 -1.413192 -0.990814 14 8 0 -3.125749 0.000001 -0.180437 15 8 0 -1.421813 -0.000003 1.740240 16 1 0 -0.601597 2.465550 -0.758287 17 1 0 -1.177551 1.092281 -1.763335 18 1 0 -0.601600 -2.465545 -0.758291 19 1 0 -1.177551 -1.092274 -1.763339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354912 0.000000 3 C 2.453105 1.457305 0.000000 4 C 2.851588 2.500189 1.459842 0.000000 5 C 2.435050 2.827160 2.500189 1.457305 0.000000 6 C 1.447983 2.435049 2.851588 2.453106 1.354913 7 H 1.089534 2.137976 3.453682 3.940111 3.396482 8 H 2.136367 1.089891 2.181925 3.474150 3.916947 9 H 3.437094 3.916947 3.474151 2.181926 1.089891 10 H 2.180462 3.396481 3.940110 3.453683 2.137976 11 S 4.720071 3.902812 2.765799 2.765799 3.902813 12 C 4.216112 3.753518 2.452499 1.374288 2.469461 13 C 3.699059 2.469461 1.374288 2.452498 3.753517 14 O 6.054797 5.127591 3.879540 3.879540 5.127592 15 O 4.524451 3.952894 3.246680 3.246681 3.952895 16 H 4.853620 4.616547 3.435909 2.146357 2.715052 17 H 4.942261 4.249754 2.816482 2.177949 3.447364 18 H 4.051848 2.715052 2.146356 3.435907 4.616546 19 H 4.611154 3.447364 2.177949 2.816481 4.249753 6 7 8 9 10 6 C 0.000000 7 H 2.180462 0.000000 8 H 3.437094 2.494651 0.000000 9 H 2.136367 4.307894 5.006654 0.000000 10 H 1.089533 2.463655 4.307894 2.494651 0.000000 11 S 4.720071 5.687700 4.401439 4.401440 5.687700 12 C 3.699059 5.303992 4.621283 2.684307 4.600987 13 C 4.216112 4.600987 2.684307 4.621283 5.303992 14 O 6.054797 7.033897 5.512356 5.512358 7.033897 15 O 4.524452 5.358327 4.447508 4.447511 5.358328 16 H 4.051850 5.915137 5.556025 2.486186 4.779155 17 H 4.611154 6.025669 4.960193 3.696784 5.561177 18 H 4.853619 4.779155 2.486185 5.556024 5.915136 19 H 4.942260 5.561177 3.696783 4.960193 6.025668 11 12 13 14 15 11 S 0.000000 12 C 2.367983 0.000000 13 C 2.367982 2.826389 0.000000 14 O 1.425716 3.102647 3.102646 0.000000 15 O 1.423934 3.214506 3.214504 2.567567 0.000000 16 H 2.969021 1.084005 3.887449 3.575498 3.604767 17 H 2.479336 1.085890 2.711744 2.737539 3.678014 18 H 2.969017 3.887449 1.084005 3.575494 3.604761 19 H 2.479336 2.711745 1.085890 2.737539 3.678014 16 17 18 19 16 H 0.000000 17 H 1.796583 0.000000 18 H 4.931095 3.741652 0.000000 19 H 3.741653 2.184555 1.796584 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0053070 0.7011251 0.6546400 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7123252359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.400173775944E-02 A.U. after 19 cycles NFock= 18 Conv=0.88D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=9.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.99D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.04D-08 Max=8.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.32D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.76D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 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 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30211 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125513 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172169 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948796 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948797 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172168 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125513 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849773 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844514 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.659564 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.412639 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.412640 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.672884 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.643917 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834115 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824297 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834115 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.824297 Mulliken charges: 1 1 C -0.125513 2 C -0.172169 3 C 0.051204 4 C 0.051203 5 C -0.172168 6 C -0.125513 7 H 0.150227 8 H 0.155486 9 H 0.155486 10 H 0.150227 11 S 1.340436 12 C -0.412639 13 C -0.412640 14 O -0.672884 15 O -0.643917 16 H 0.165885 17 H 0.175703 18 H 0.165885 19 H 0.175703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024714 2 C -0.016683 3 C 0.051204 4 C 0.051203 5 C -0.016683 6 C 0.024713 11 S 1.340436 12 C -0.071051 13 C -0.071052 14 O -0.672884 15 O -0.643917 APT charges: 1 1 C -0.125513 2 C -0.172169 3 C 0.051204 4 C 0.051203 5 C -0.172168 6 C -0.125513 7 H 0.150227 8 H 0.155486 9 H 0.155486 10 H 0.150227 11 S 1.340436 12 C -0.412639 13 C -0.412640 14 O -0.672884 15 O -0.643917 16 H 0.165885 17 H 0.175703 18 H 0.165885 19 H 0.175703 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024714 2 C -0.016683 3 C 0.051204 4 C 0.051203 5 C -0.016683 6 C 0.024713 11 S 1.340436 12 C -0.071051 13 C -0.071052 14 O -0.672884 15 O -0.643917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2222 Y= 0.0000 Z= -1.9530 Tot= 3.7678 N-N= 3.377123252359D+02 E-N=-6.035235349891D+02 KE=-3.434126449702D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.072 0.000 83.336 27.277 0.000 56.606 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000357 -0.000000061 0.000000224 2 6 -0.000000414 -0.000000261 -0.000000298 3 6 0.000000071 0.000000269 0.000000099 4 6 0.000000370 0.000000252 0.000000088 5 6 0.000000530 -0.000000547 0.000000247 6 6 -0.000000848 0.000000680 -0.000000429 7 1 0.000000029 -0.000000015 0.000000019 8 1 0.000000047 0.000000001 0.000000042 9 1 -0.000000009 -0.000000072 0.000000006 10 1 0.000000189 0.000000108 0.000000096 11 16 -0.000000099 0.000000021 -0.000000065 12 6 0.000000019 0.000000053 -0.000000164 13 6 -0.000000181 -0.000000460 0.000000015 14 8 -0.000000024 0.000000003 0.000000000 15 8 0.000000012 0.000000001 0.000000153 16 1 0.000000005 -0.000000054 0.000000045 17 1 -0.000000040 -0.000000001 0.000000024 18 1 0.000000003 0.000000069 -0.000000118 19 1 -0.000000017 0.000000015 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000848 RMS 0.000000238 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2444 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896772 -0.722807 0.426027 2 6 0 1.843974 -1.412901 -0.080268 3 6 0 0.701731 -0.727121 -0.663489 4 6 0 0.701731 0.727123 -0.663487 5 6 0 1.843975 1.412901 -0.080265 6 6 0 2.896773 0.722804 0.426029 7 1 0 3.762674 -1.232237 0.847591 8 1 0 1.826510 -2.502516 -0.080281 9 1 0 1.826513 2.502516 -0.080275 10 1 0 3.762675 1.232232 0.847594 11 16 0 -1.758975 0.000000 0.341438 12 6 0 -0.453955 1.404506 -0.998302 13 6 0 -0.453956 -1.404501 -0.998306 14 8 0 -3.080201 0.000001 -0.198854 15 8 0 -1.379321 -0.000003 1.716053 16 1 0 -0.572261 2.455216 -0.758496 17 1 0 -1.125757 1.095250 -1.794438 18 1 0 -0.572264 -2.455211 -0.758500 19 1 0 -1.125757 -1.095244 -1.794442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356815 0.000000 3 C 2.450565 1.454359 0.000000 4 C 2.847374 2.494908 1.454244 0.000000 5 C 2.434330 2.825802 2.494908 1.454359 0.000000 6 C 1.445611 2.434329 2.847374 2.450566 1.356817 7 H 1.089505 2.138918 3.450779 3.935965 3.396922 8 H 2.137562 1.089755 2.181121 3.469268 3.915456 9 H 3.435768 3.915456 3.469269 2.181122 1.089755 10 H 2.179377 3.396921 3.935964 3.450779 2.138919 11 S 4.712280 3.892990 2.755660 2.755659 3.892991 12 C 4.216817 3.749807 2.447763 1.380782 2.474540 13 C 3.704161 2.474540 1.380782 2.447762 3.749806 14 O 6.052861 5.124242 3.879124 3.879124 5.124242 15 O 4.524553 3.951289 3.243717 3.243718 3.951291 16 H 4.851506 4.610912 3.429191 2.149044 2.717464 17 H 4.941309 4.248353 2.817764 2.180431 3.443631 18 H 4.054446 2.717464 2.149043 3.429189 4.610911 19 H 4.609764 3.443631 2.180431 2.817763 4.248352 6 7 8 9 10 6 C 0.000000 7 H 2.179377 0.000000 8 H 3.435768 2.494651 0.000000 9 H 2.137563 4.307903 5.005032 0.000000 10 H 1.089505 2.464469 4.307903 2.494651 0.000000 11 S 4.712281 5.680071 4.392737 4.392739 5.680071 12 C 3.704162 5.304686 4.616070 2.692385 4.606189 13 C 4.216817 4.606189 2.692384 4.616070 5.304685 14 O 6.052862 7.031244 5.509307 5.509309 7.031244 15 O 4.524554 5.358426 4.445980 4.445984 5.358427 16 H 4.054447 5.913415 5.549160 2.493258 4.781933 17 H 4.609765 6.024472 4.959651 3.692512 5.558404 18 H 4.851505 4.781932 2.493258 5.549160 5.913414 19 H 4.941308 5.558404 3.692511 4.959651 6.024471 11 12 13 14 15 11 S 0.000000 12 C 2.338935 0.000000 13 C 2.338934 2.809008 0.000000 14 O 1.427428 3.083654 3.083653 0.000000 15 O 1.426081 3.193223 3.193222 2.561223 0.000000 16 H 2.940447 1.084202 3.868969 3.554018 3.578106 17 H 2.482439 1.086641 2.708117 2.750511 3.686112 18 H 2.940444 3.868969 1.084202 3.554015 3.578100 19 H 2.482439 2.708118 1.086641 2.750511 3.686112 16 17 18 19 16 H 0.000000 17 H 1.796953 0.000000 18 H 4.910427 3.739692 0.000000 19 H 3.739693 2.190494 1.796954 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207633 0.7029787 0.6560930 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0032315978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_IRC.chk" B after Tr= 0.082135 0.000000 -0.037860 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.369900525749E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=8.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.63D-08 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.60D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=3.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000231583 0.000527558 -0.000002615 2 6 -0.000523783 0.000139286 -0.000493725 3 6 0.001048507 0.000973021 0.000638874 4 6 0.001048808 -0.000972499 0.000638866 5 6 -0.000522846 -0.000140092 -0.000493184 6 6 0.000230374 -0.000526945 -0.000003270 7 1 -0.000014954 -0.000004658 -0.000004462 8 1 -0.000018195 0.000016655 -0.000015500 9 1 -0.000018253 -0.000016729 -0.000015536 10 1 -0.000014792 0.000004751 -0.000004383 11 16 0.005030496 0.000000010 -0.005397533 12 6 -0.003556185 -0.002005159 0.002775455 13 6 -0.003556379 0.002004748 0.002775641 14 8 0.000667125 0.000000009 0.000507345 15 8 -0.000315865 0.000000015 -0.001239028 16 1 -0.000221420 -0.000202857 0.000294609 17 1 0.000363591 0.000212325 -0.000127997 18 1 -0.000221423 0.000202867 0.000294451 19 1 0.000363610 -0.000212308 -0.000128007 ------------------------------------------------------------------- Cartesian Forces: Max 0.005397533 RMS 0.001407412 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 = 0.000004818 at pt 43 Maximum DWI gradient std dev = 0.054976608 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.24427 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.897386 -0.721189 0.425859 2 6 0 1.842507 -1.412145 -0.081975 3 6 0 0.704699 -0.723802 -0.661237 4 6 0 0.704699 0.723804 -0.661235 5 6 0 1.842508 1.412145 -0.081972 6 6 0 2.897387 0.721186 0.425861 7 1 0 3.762014 -1.232684 0.847420 8 1 0 1.825532 -2.501594 -0.081231 9 1 0 1.825535 2.501594 -0.081225 10 1 0 3.762015 1.232680 0.847423 11 16 0 -1.751032 0.000000 0.332912 12 6 0 -0.467075 1.395671 -0.986096 13 6 0 -0.467076 -1.395666 -0.986100 14 8 0 -3.078199 0.000001 -0.197250 15 8 0 -1.380349 -0.000003 1.712300 16 1 0 -0.584140 2.445652 -0.741846 17 1 0 -1.114934 1.100687 -1.807501 18 1 0 -0.584143 -2.445648 -0.741853 19 1 0 -1.114935 -1.100680 -1.807504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359444 0.000000 3 C 2.447379 1.450506 0.000000 4 C 2.842121 2.488459 1.447606 0.000000 5 C 2.433469 2.824290 2.488458 1.450506 0.000000 6 C 1.442375 2.433469 2.842121 2.447379 1.359444 7 H 1.089460 2.140208 3.447054 3.930784 3.397557 8 H 2.139125 1.089582 2.180188 3.463505 3.913776 9 H 3.433996 3.913776 3.463505 2.180188 1.089582 10 H 2.177820 3.397557 3.930784 3.447054 2.140208 11 S 4.704949 3.883272 2.746422 2.746422 3.883273 12 C 4.218330 3.746389 2.443512 1.389242 2.480299 13 C 3.710547 2.480299 1.389242 2.443512 3.746389 14 O 6.051116 5.120624 3.879367 3.879368 5.120625 15 O 4.524827 3.949731 3.241140 3.241141 3.949732 16 H 4.849066 4.605067 3.422432 2.152293 2.718859 17 H 4.940227 4.247143 2.820239 2.183353 3.438156 18 H 4.056890 2.718859 2.152293 3.422432 4.605067 19 H 4.607672 3.438156 2.183353 2.820238 4.247142 6 7 8 9 10 6 C 0.000000 7 H 2.177820 0.000000 8 H 3.433996 2.494491 0.000000 9 H 2.139125 4.307803 5.003188 0.000000 10 H 1.089460 2.465364 4.307803 2.494491 0.000000 11 S 4.704949 5.672557 4.384210 4.384211 5.672557 12 C 3.710547 5.306150 4.611236 2.701466 4.612327 13 C 4.218330 4.612327 2.701466 4.611236 5.306150 14 O 6.051116 7.028468 5.506180 5.506181 7.028468 15 O 4.524828 5.358304 4.444366 4.444369 5.358305 16 H 4.056890 5.911428 5.542398 2.499217 4.783947 17 H 4.607673 6.023110 4.960119 3.686316 5.554339 18 H 4.849066 4.783947 2.499217 5.542398 5.911428 19 H 4.940227 5.554339 3.686316 4.960119 6.023110 11 12 13 14 15 11 S 0.000000 12 C 2.310027 0.000000 13 C 2.310025 2.791337 0.000000 14 O 1.429141 3.064007 3.064006 0.000000 15 O 1.428327 3.172273 3.172272 2.555206 0.000000 16 H 2.915125 1.084354 3.850856 3.535268 3.554998 17 H 2.489477 1.086942 2.706696 2.767458 3.697427 18 H 2.915123 3.850856 1.084354 3.535266 3.554995 19 H 2.489477 2.706696 1.086942 2.767458 3.697426 16 17 18 19 16 H 0.000000 17 H 1.796188 0.000000 18 H 4.891300 3.740834 0.000000 19 H 3.740834 2.201368 1.796188 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360343 0.7046854 0.6575046 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2775628716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_IRC.chk" B after Tr= -0.000056 0.000000 0.000047 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263341437221E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.30D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.33D-09 Max=3.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000485154 0.001130949 -0.000036313 2 6 -0.001058291 0.000385944 -0.001121264 3 6 0.002110623 0.001978248 0.001449789 4 6 0.002110644 -0.001978238 0.001449776 5 6 -0.001058256 -0.000385944 -0.001121238 6 6 0.000485143 -0.001130923 -0.000036326 7 1 -0.000036038 -0.000017605 -0.000004036 8 1 -0.000045983 0.000042747 -0.000039238 9 1 -0.000045984 -0.000042747 -0.000039236 10 1 -0.000036035 0.000017606 -0.000004036 11 16 0.011927225 0.000000001 -0.012779344 12 6 -0.008007289 -0.004968274 0.006708595 13 6 -0.008007306 0.004968218 0.006708610 14 8 0.001571616 0.000000009 0.001177940 15 8 -0.000749951 0.000000020 -0.002870426 16 1 -0.000537108 -0.000453991 0.000726616 17 1 0.000714473 0.000393013 -0.000448238 18 1 -0.000537104 0.000453976 0.000726610 19 1 0.000714464 -0.000393008 -0.000448242 ------------------------------------------------------------------- Cartesian Forces: Max 0.012779344 RMS 0.003294481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005570 at pt 69 Maximum DWI gradient std dev = 0.025416076 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.48850 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.898147 -0.719310 0.425753 2 6 0 1.840861 -1.411413 -0.083879 3 6 0 0.708103 -0.720442 -0.658743 4 6 0 0.708103 0.720444 -0.658741 5 6 0 1.840862 1.411412 -0.083876 6 6 0 2.898148 0.719307 0.425755 7 1 0 3.761258 -1.233150 0.847427 8 1 0 1.824586 -2.500684 -0.082012 9 1 0 1.824588 2.500684 -0.082006 10 1 0 3.761259 1.233145 0.847430 11 16 0 -1.743266 0.000000 0.324588 12 6 0 -0.480618 1.386906 -0.974131 13 6 0 -0.480619 -1.386902 -0.974135 14 8 0 -3.076158 0.000001 -0.195741 15 8 0 -1.381307 -0.000003 1.708620 16 1 0 -0.595033 2.436620 -0.726757 17 1 0 -1.102850 1.107470 -1.820773 18 1 0 -0.595035 -2.436616 -0.726764 19 1 0 -1.102850 -1.107463 -1.820777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362566 0.000000 3 C 2.443855 1.446047 0.000000 4 C 2.836425 2.481616 1.440885 0.000000 5 C 2.432601 2.822825 2.481616 1.446047 0.000000 6 C 1.438617 2.432601 2.836425 2.443855 1.362566 7 H 1.089404 2.141736 3.442844 3.925152 3.398375 8 H 2.140947 1.089395 2.179086 3.457574 3.912131 9 H 3.432012 3.912131 3.457574 2.179086 1.089395 10 H 2.175972 3.398375 3.925152 3.442844 2.141736 11 S 4.697910 3.873616 2.737734 2.737734 3.873617 12 C 4.220411 3.743315 2.439968 1.398822 2.486449 13 C 3.717718 2.486449 1.398822 2.439967 3.743314 14 O 6.049461 5.116803 3.879953 3.879954 5.116804 15 O 4.525138 3.948101 3.238684 3.238685 3.948102 16 H 4.846697 4.599372 3.416113 2.155934 2.719914 17 H 4.938823 4.245822 2.823318 2.186243 3.431419 18 H 4.059527 2.719914 2.155934 3.416113 4.599372 19 H 4.604947 3.431419 2.186243 2.823318 4.245822 6 7 8 9 10 6 C 0.000000 7 H 2.175972 0.000000 8 H 3.432012 2.494233 0.000000 9 H 2.140947 4.307673 5.001368 0.000000 10 H 1.089404 2.466295 4.307673 2.494233 0.000000 11 S 4.697910 5.665139 4.375879 4.375880 5.665140 12 C 3.717718 5.308133 4.606865 2.711156 4.619009 13 C 4.220411 4.619009 2.711156 4.606865 5.308133 14 O 6.049461 7.025604 5.503058 5.503060 7.025605 15 O 4.525139 5.358011 4.442693 4.442695 5.358012 16 H 4.059527 5.909529 5.535993 2.504870 4.785780 17 H 4.604947 6.021406 4.961043 3.678892 5.549293 18 H 4.846697 4.785781 2.504870 5.535993 5.909529 19 H 4.938823 5.549293 3.678892 4.961043 6.021406 11 12 13 14 15 11 S 0.000000 12 C 2.281329 0.000000 13 C 2.281328 2.773808 0.000000 14 O 1.430854 3.044047 3.044046 0.000000 15 O 1.430580 3.151493 3.151492 2.549335 0.000000 16 H 2.891519 1.084520 3.833224 3.517822 3.533613 17 H 2.497839 1.087226 2.706633 2.785886 3.709535 18 H 2.891518 3.833224 1.084520 3.517820 3.533610 19 H 2.497839 2.706633 1.087226 2.785886 3.709535 16 17 18 19 16 H 0.000000 17 H 1.794822 0.000000 18 H 4.873236 3.743699 0.000000 19 H 3.743699 2.214934 1.794822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511556 0.7063189 0.6588697 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5419141986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = 0.605329580821E-03 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.36D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000843631 0.001956536 -0.000063577 2 6 -0.001729783 0.000671855 -0.001965896 3 6 0.003436588 0.003030436 0.002540929 4 6 0.003436603 -0.003030451 0.002540923 5 6 -0.001729777 -0.000671840 -0.001965883 6 6 0.000843643 -0.001956526 -0.000063580 7 1 -0.000066582 -0.000036147 0.000006950 8 1 -0.000077766 0.000073248 -0.000057522 9 1 -0.000077766 -0.000073247 -0.000057521 10 1 -0.000066581 0.000036148 0.000006949 11 16 0.019865651 0.000000011 -0.021310397 12 6 -0.013404464 -0.008534075 0.011351769 13 6 -0.013404468 0.008534028 0.011351793 14 8 0.002722241 0.000000008 0.001879007 15 8 -0.001180163 0.000000025 -0.004807748 16 1 -0.000860129 -0.000736088 0.001166126 17 1 0.001154625 0.000665071 -0.000859224 18 1 -0.000860123 0.000736081 0.001166121 19 1 0.001154621 -0.000665072 -0.000859221 ------------------------------------------------------------------- Cartesian Forces: Max 0.021310397 RMS 0.005518592 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 = 0.010978827 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.73276 # 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 2.899014 -0.717269 0.425673 2 6 0 1.839115 -1.410716 -0.085934 3 6 0 0.711638 -0.717335 -0.656049 4 6 0 0.711639 0.717338 -0.656047 5 6 0 1.839117 1.410715 -0.085931 6 6 0 2.899015 0.717266 0.425675 7 1 0 3.760419 -1.233647 0.847581 8 1 0 1.823682 -2.499810 -0.082659 9 1 0 1.823685 2.499809 -0.082653 10 1 0 3.760420 1.233642 0.847584 11 16 0 -1.735611 0.000000 0.316366 12 6 0 -0.494378 1.378102 -0.962269 13 6 0 -0.494379 -1.378098 -0.962273 14 8 0 -3.074020 0.000001 -0.194332 15 8 0 -1.382179 -0.000003 1.704894 16 1 0 -0.605365 2.427874 -0.712651 17 1 0 -1.090038 1.115196 -1.833496 18 1 0 -0.605367 -2.427870 -0.712658 19 1 0 -1.090039 -1.115189 -1.833500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366015 0.000000 3 C 2.440233 1.441184 0.000000 4 C 2.830694 2.474842 1.434673 0.000000 5 C 2.431756 2.821432 2.474842 1.441184 0.000000 6 C 1.434535 2.431756 2.830693 2.440233 1.366015 7 H 1.089345 2.143412 3.438393 3.919477 3.399338 8 H 2.142940 1.089208 2.177759 3.451877 3.910557 9 H 3.429916 3.910557 3.451876 2.177759 1.089208 10 H 2.173956 3.399338 3.919477 3.438393 2.143412 11 S 4.691074 3.864018 2.729321 2.729321 3.864019 12 C 4.222804 3.740409 2.437028 1.408850 2.492836 13 C 3.725347 2.492836 1.408850 2.437028 3.740409 14 O 6.047811 5.112805 3.880588 3.880588 5.112805 15 O 4.525427 3.946380 3.236154 3.236154 3.946381 16 H 4.844417 4.593803 3.410285 2.159545 2.720823 17 H 4.937035 4.244307 2.826763 2.188770 3.423633 18 H 4.062344 2.720823 2.159545 3.410285 4.593803 19 H 4.601602 3.423633 2.188770 2.826763 4.244307 6 7 8 9 10 6 C 0.000000 7 H 2.173956 0.000000 8 H 3.429915 2.493886 0.000000 9 H 2.142940 4.307548 4.999619 0.000000 10 H 1.089345 2.467289 4.307548 2.493886 0.000000 11 S 4.691074 5.657776 4.367704 4.367706 5.657776 12 C 3.725347 5.310376 4.602751 2.721280 4.625986 13 C 4.222804 4.625986 2.721280 4.602751 5.310376 14 O 6.047811 7.022609 5.499910 5.499912 7.022609 15 O 4.525428 5.357535 4.440938 4.440940 5.357536 16 H 4.062344 5.907718 5.529849 2.510449 4.787547 17 H 4.601602 6.019317 4.962203 3.670475 5.543390 18 H 4.844417 4.787547 2.510449 5.529849 5.907718 19 H 4.937034 5.543390 3.670475 4.962203 6.019317 11 12 13 14 15 11 S 0.000000 12 C 2.252717 0.000000 13 C 2.252716 2.756201 0.000000 14 O 1.432533 3.023813 3.023812 0.000000 15 O 1.432803 3.130675 3.130674 2.543499 0.000000 16 H 2.868955 1.084734 3.815764 3.501069 3.513197 17 H 2.506458 1.087643 2.707463 2.804764 3.721454 18 H 2.868954 3.815764 1.084734 3.501067 3.513194 19 H 2.506458 2.707463 1.087643 2.804764 3.721454 16 17 18 19 16 H 0.000000 17 H 1.792854 0.000000 18 H 4.855744 3.747599 0.000000 19 H 3.747600 2.230385 1.792854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662768 0.7079236 0.6602054 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8036796042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.247119786661E-02 A.U. after 17 cycles NFock= 16 Conv=0.76D-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=3.58D-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= 38 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=4.43D-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 0.001250741 0.002832678 -0.000105023 2 6 -0.002409901 0.000908776 -0.002887865 3 6 0.004656557 0.003724248 0.003775003 4 6 0.004656571 -0.003724271 0.003774994 5 6 -0.002409899 -0.000908763 -0.002887850 6 6 0.001250754 -0.002832667 -0.000105028 7 1 -0.000101072 -0.000058360 0.000024757 8 1 -0.000104478 0.000098935 -0.000068626 9 1 -0.000104479 -0.000098932 -0.000068624 10 1 -0.000101073 0.000058359 0.000024756 11 16 0.027751905 0.000000035 -0.029896415 12 6 -0.018864980 -0.012201129 0.016062931 13 6 -0.018864979 0.012201073 0.016062967 14 8 0.004044823 0.000000004 0.002483234 15 8 -0.001502511 0.000000027 -0.006940369 16 1 -0.001175960 -0.001012543 0.001579420 17 1 0.001601967 0.000977317 -0.001203839 18 1 -0.001175952 0.001012536 0.001579411 19 1 0.001601964 -0.000977321 -0.001203834 ------------------------------------------------------------------- Cartesian Forces: Max 0.029896415 RMS 0.007758461 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002989 at pt 13 Maximum DWI gradient std dev = 0.007486715 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.97705 # 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 2.899944 -0.715172 0.425581 2 6 0 1.837358 -1.410073 -0.088085 3 6 0 0.715017 -0.714702 -0.653194 4 6 0 0.715018 0.714704 -0.653192 5 6 0 1.837359 1.410072 -0.088081 6 6 0 2.899945 0.715169 0.425583 7 1 0 3.759520 -1.234188 0.847842 8 1 0 1.822840 -2.498997 -0.083208 9 1 0 1.822842 2.498996 -0.083202 10 1 0 3.759521 1.234183 0.847845 11 16 0 -1.727997 0.000000 0.308142 12 6 0 -0.508173 1.369160 -0.950371 13 6 0 -0.508175 -1.369155 -0.950375 14 8 0 -3.071733 0.000001 -0.193014 15 8 0 -1.382956 -0.000003 1.701009 16 1 0 -0.615553 2.419193 -0.698973 17 1 0 -1.076999 1.123508 -1.845038 18 1 0 -0.615555 -2.419190 -0.698980 19 1 0 -1.077000 -1.123502 -1.845042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369609 0.000000 3 C 2.436731 1.436153 0.000000 4 C 2.825278 2.468535 1.429406 0.000000 5 C 2.430966 2.820145 2.468535 1.436153 0.000000 6 C 1.430340 2.430966 2.825278 2.436731 1.369609 7 H 1.089290 2.145134 3.433944 3.914112 3.400407 8 H 2.145006 1.089032 2.176204 3.446741 3.909099 9 H 3.427810 3.909099 3.446741 2.176204 1.089032 10 H 2.171903 3.400407 3.914112 3.433944 2.145134 11 S 4.684346 3.854485 2.720897 2.720898 3.854485 12 C 4.225274 3.737537 2.434541 1.418741 2.499348 13 C 3.733125 2.499348 1.418741 2.434540 3.737537 14 O 6.046078 5.108668 3.880985 3.880986 5.108669 15 O 4.525639 3.944562 3.233350 3.233351 3.944564 16 H 4.842270 4.588380 3.404968 2.162822 2.721818 17 H 4.934829 4.242569 2.830342 2.190649 3.415040 18 H 4.065347 2.721818 2.162822 3.404968 4.588380 19 H 4.597667 3.415040 2.190649 2.830341 4.242569 6 7 8 9 10 6 C 0.000000 7 H 2.171903 0.000000 8 H 3.427810 2.493456 0.000000 9 H 2.145006 4.307462 4.997993 0.000000 10 H 1.089290 2.468372 4.307462 2.493456 0.000000 11 S 4.684346 5.650428 4.359654 4.359655 5.650428 12 C 3.733125 5.312645 4.598720 2.731693 4.633035 13 C 4.225274 4.633035 2.731693 4.598720 5.312645 14 O 6.046078 7.019446 5.496717 5.496718 7.019446 15 O 4.525640 5.356879 4.439090 4.439093 5.356881 16 H 4.065347 5.906022 5.523904 2.516211 4.789380 17 H 4.597667 6.016831 4.963432 3.661300 5.536767 18 H 4.842270 4.789381 2.516210 5.523904 5.906022 19 H 4.934828 5.536767 3.661300 4.963432 6.016830 11 12 13 14 15 11 S 0.000000 12 C 2.224055 0.000000 13 C 2.224054 2.738315 0.000000 14 O 1.434150 3.003336 3.003334 0.000000 15 O 1.434967 3.109609 3.109607 2.537576 0.000000 16 H 2.846807 1.085035 3.798199 3.484438 3.493041 17 H 2.514409 1.088272 2.708756 2.823193 3.732337 18 H 2.846805 3.798199 1.085035 3.484436 3.493038 19 H 2.514409 2.708756 1.088272 2.823193 3.732336 16 17 18 19 16 H 0.000000 17 H 1.790306 0.000000 18 H 4.838383 3.751945 0.000000 19 H 3.751945 2.247010 1.790306 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815544 0.7095422 0.6615281 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0696585732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.652220526121E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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= 34 RMS=7.81D-08 Max=8.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.41D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001614266 0.003531025 -0.000191362 2 6 -0.002925143 0.001034197 -0.003704446 3 6 0.005338675 0.003809753 0.004956267 4 6 0.005338684 -0.003809776 0.004956259 5 6 -0.002925142 -0.001034177 -0.003704435 6 6 0.001614269 -0.003531019 -0.000191370 7 1 -0.000132675 -0.000081172 0.000043244 8 1 -0.000119198 0.000112762 -0.000074237 9 1 -0.000119200 -0.000112763 -0.000074236 10 1 -0.000132671 0.000081173 0.000043245 11 16 0.034590307 0.000000030 -0.037538589 12 6 -0.023437021 -0.015513584 0.020262405 13 6 -0.023437011 0.015513515 0.020262446 14 8 0.005421949 0.000000009 0.002906395 15 8 -0.001651266 0.000000038 -0.009116895 16 1 -0.001471202 -0.001260140 0.001947712 17 1 0.001951790 0.001255980 -0.001365057 18 1 -0.001471196 0.001260128 0.001947711 19 1 0.001951784 -0.001255978 -0.001365056 ------------------------------------------------------------------- Cartesian Forces: Max 0.037538589 RMS 0.009708174 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005116 at pt 27 Maximum DWI gradient std dev = 0.005917192 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 1.22133 # 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 2.900900 -0.713108 0.425444 2 6 0 1.835661 -1.409502 -0.090280 3 6 0 0.718035 -0.712627 -0.650201 4 6 0 0.718035 0.712629 -0.650199 5 6 0 1.835663 1.409502 -0.090276 6 6 0 2.900900 0.713105 0.425445 7 1 0 3.758582 -1.234778 0.848167 8 1 0 1.822081 -2.498271 -0.083695 9 1 0 1.822084 2.498270 -0.083689 10 1 0 3.758584 1.234773 0.848170 11 16 0 -1.720378 0.000000 0.299841 12 6 0 -0.521864 1.360027 -0.938343 13 6 0 -0.521866 -1.360023 -0.938347 14 8 0 -3.069261 0.000001 -0.191780 15 8 0 -1.383628 -0.000003 1.696877 16 1 0 -0.625896 2.410430 -0.685315 17 1 0 -1.064184 1.132105 -1.854936 18 1 0 -0.625898 -2.410427 -0.685322 19 1 0 -1.064185 -1.132098 -1.854939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373197 0.000000 3 C 2.433498 1.431166 0.000000 4 C 2.820395 2.462933 1.425256 0.000000 5 C 2.430261 2.819004 2.462933 1.431166 0.000000 6 C 1.426213 2.430261 2.820395 2.433498 1.373197 7 H 1.089245 2.146820 3.429676 3.909274 3.401545 8 H 2.147063 1.088873 2.174482 3.442342 3.907802 9 H 3.425786 3.907802 3.442342 2.174482 1.088873 10 H 2.169922 3.401545 3.909274 3.429676 2.146820 11 S 4.677660 3.845036 2.712245 2.712245 3.845037 12 C 4.227661 3.734626 2.432339 1.428112 2.505913 13 C 3.740822 2.505913 1.428112 2.432339 3.734626 14 O 6.044197 5.104436 3.880928 3.880928 5.104437 15 O 4.525731 3.942644 3.230107 3.230108 3.942645 16 H 4.840306 4.583145 3.400128 2.165621 2.723087 17 H 4.932224 4.240623 2.833854 2.191725 3.405890 18 H 4.068537 2.723087 2.165621 3.400128 4.583145 19 H 4.593212 3.405889 2.191725 2.833853 4.240623 6 7 8 9 10 6 C 0.000000 7 H 2.169922 0.000000 8 H 3.425786 2.492954 0.000000 9 H 2.147063 4.307439 4.996541 0.000000 10 H 1.089245 2.469551 4.307439 2.492953 0.000000 11 S 4.677660 5.643079 4.351720 4.351722 5.643079 12 C 3.740822 5.314777 4.594668 2.742284 4.639995 13 C 4.227661 4.639995 2.742284 4.594668 5.314777 14 O 6.044197 7.016097 5.493476 5.493477 7.016098 15 O 4.525732 5.356053 4.437156 4.437158 5.356054 16 H 4.068537 5.904470 5.518141 2.522355 4.791389 17 H 4.593212 6.013982 4.964620 3.651612 5.529594 18 H 4.840306 4.791389 2.522355 5.518141 5.904470 19 H 4.932224 5.529594 3.651612 4.964620 6.013982 11 12 13 14 15 11 S 0.000000 12 C 2.195270 0.000000 13 C 2.195269 2.720051 0.000000 14 O 1.435681 2.982660 2.982659 0.000000 15 O 1.437049 3.088156 3.088154 2.531479 0.000000 16 H 2.824641 1.085445 3.780366 3.467532 3.472634 17 H 2.520975 1.089129 2.710156 2.840437 3.741535 18 H 2.824639 3.780366 1.085445 3.467531 3.472631 19 H 2.520974 2.710157 1.089129 2.840436 3.741534 16 17 18 19 16 H 0.000000 17 H 1.787239 0.000000 18 H 4.820857 3.756277 0.000000 19 H 3.756278 2.264203 1.787239 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0971072 0.7112051 0.6628496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3447596918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.113615810745E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=8.49D-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=2.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001875806 0.003932924 -0.000337320 2 6 -0.003194010 0.001029966 -0.004307161 3 6 0.005336498 0.003362919 0.005969083 4 6 0.005336509 -0.003362944 0.005969076 5 6 -0.003194010 -0.001029944 -0.004307153 6 6 0.001875806 -0.003932921 -0.000337330 7 1 -0.000156639 -0.000101738 0.000057245 8 1 -0.000120051 0.000113025 -0.000077620 9 1 -0.000120052 -0.000113027 -0.000077618 10 1 -0.000156637 0.000101739 0.000057246 11 16 0.039890845 0.000000032 -0.043721767 12 6 -0.026665822 -0.018200039 0.023653521 13 6 -0.026665806 0.018199958 0.023653565 14 8 0.006744445 0.000000012 0.003124347 15 8 -0.001614067 0.000000046 -0.011205893 16 1 -0.001733707 -0.001465816 0.002263200 17 1 0.002147300 0.001457304 -0.001319311 18 1 -0.001733700 0.001465804 0.002263201 19 1 0.002147292 -0.001457302 -0.001319311 ------------------------------------------------------------------- Cartesian Forces: Max 0.043721767 RMS 0.011220439 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005481 at pt 28 Maximum DWI gradient std dev = 0.004697587 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.46562 # 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 2.901855 -0.711141 0.425236 2 6 0 1.834070 -1.409022 -0.092481 3 6 0 0.720575 -0.711095 -0.647079 4 6 0 0.720575 0.711097 -0.647077 5 6 0 1.834071 1.409022 -0.092477 6 6 0 2.901856 0.711138 0.425238 7 1 0 3.757630 -1.235412 0.848519 8 1 0 1.821428 -2.497651 -0.084153 9 1 0 1.821430 2.497651 -0.084147 10 1 0 3.757632 1.235407 0.848521 11 16 0 -1.712737 0.000000 0.291424 12 6 0 -0.535354 1.350712 -0.926143 13 6 0 -0.535356 -1.350708 -0.926146 14 8 0 -3.066586 0.000001 -0.190632 15 8 0 -1.384185 -0.000003 1.692443 16 1 0 -0.636559 2.401517 -0.671422 17 1 0 -1.051966 1.140759 -1.862911 18 1 0 -0.636561 -2.401514 -0.671428 19 1 0 -1.051967 -1.140753 -1.862914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376676 0.000000 3 C 2.430605 1.426377 0.000000 4 C 2.816131 2.458120 1.422192 0.000000 5 C 2.429666 2.818044 2.458120 1.426377 0.000000 6 C 1.422278 2.429666 2.816131 2.430605 1.376676 7 H 1.089210 2.148419 3.425701 3.905049 3.402731 8 H 2.149051 1.088734 2.172682 3.438724 3.906703 9 H 3.423906 3.906703 3.438724 2.172682 1.088734 10 H 2.168080 3.402731 3.905048 3.425701 2.148419 11 S 4.670983 3.835696 2.703229 2.703230 3.835697 12 C 4.229878 3.731661 2.430284 1.436783 2.512484 13 C 3.748293 2.512484 1.436783 2.430284 3.731661 14 O 6.042128 5.100138 3.880282 3.880283 5.100139 15 O 4.525668 3.940616 3.226302 3.226303 3.940617 16 H 4.838560 4.578142 3.395697 2.167931 2.724745 17 H 4.929285 4.238516 2.837167 2.191978 3.396412 18 H 4.071906 2.724745 2.167931 3.395697 4.578142 19 H 4.588345 3.396411 2.191977 2.837166 4.238515 6 7 8 9 10 6 C 0.000000 7 H 2.168080 0.000000 8 H 3.423906 2.492389 0.000000 9 H 2.149051 4.307492 4.995302 0.000000 10 H 1.089210 2.470818 4.307492 2.492389 0.000000 11 S 4.670984 5.635735 4.343920 4.343921 5.635736 12 C 3.748293 5.316688 4.590563 2.752973 4.646768 13 C 4.229878 4.646768 2.752973 4.590563 5.316688 14 O 6.042128 7.012561 5.490199 5.490200 7.012561 15 O 4.525669 5.355064 4.435143 4.435146 5.355065 16 H 4.071906 5.903081 5.512570 2.529001 4.793636 17 H 4.588345 6.010845 4.965723 3.641643 5.522052 18 H 4.838560 4.793636 2.529000 5.512570 5.903081 19 H 4.929285 5.522051 3.641643 4.965723 6.010845 11 12 13 14 15 11 S 0.000000 12 C 2.166361 0.000000 13 C 2.166360 2.701419 0.000000 14 O 1.437110 2.961846 2.961845 0.000000 15 O 1.439027 3.066257 3.066256 2.525162 0.000000 16 H 2.802234 1.085963 3.762222 3.450141 3.451681 17 H 2.525690 1.090184 2.711424 2.855966 3.748633 18 H 2.802233 3.762222 1.085963 3.450139 3.451678 19 H 2.525689 2.711425 1.090185 2.855965 3.748632 16 17 18 19 16 H 0.000000 17 H 1.783737 0.000000 18 H 4.803030 3.760304 0.000000 19 H 3.760305 2.281512 1.783737 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130037 0.7129297 0.6641755 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6317861673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.167707167236E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.11D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=6.00D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002022564 0.004040495 -0.000540001 2 6 -0.003234394 0.000912954 -0.004676127 3 6 0.004758557 0.002624172 0.006791961 4 6 0.004758568 -0.002624202 0.006791955 5 6 -0.003234397 -0.000912937 -0.004676118 6 6 0.002022568 -0.004040489 -0.000540009 7 1 -0.000171454 -0.000118037 0.000063797 8 1 -0.000109113 0.000101918 -0.000081740 9 1 -0.000109114 -0.000101916 -0.000081739 10 1 -0.000171454 0.000118036 0.000063797 11 16 0.043590506 0.000000052 -0.048340031 12 6 -0.028555132 -0.020157518 0.026182175 13 6 -0.028555107 0.020157424 0.026182222 14 8 0.007935184 0.000000011 0.003146153 15 8 -0.001408930 0.000000049 -0.013116661 16 1 -0.001953617 -0.001622754 0.002524601 17 1 0.002184189 0.001573484 -0.001109418 18 1 -0.001953608 0.001622743 0.002524597 19 1 0.002184184 -0.001573485 -0.001109414 ------------------------------------------------------------------- Cartesian Forces: Max 0.048340031 RMS 0.012283246 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004986 at pt 29 Maximum DWI gradient std dev = 0.003791083 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.70990 # 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 2.902792 -0.709308 0.424938 2 6 0 1.832604 -1.408646 -0.094661 3 6 0 0.722585 -0.710038 -0.643821 4 6 0 0.722586 0.710040 -0.643819 5 6 0 1.832605 1.408645 -0.094657 6 6 0 2.902793 0.709305 0.424939 7 1 0 3.756683 -1.236079 0.848861 8 1 0 1.820894 -2.497151 -0.084612 9 1 0 1.820897 2.497151 -0.084606 10 1 0 3.756684 1.236074 0.848864 11 16 0 -1.705075 0.000000 0.282878 12 6 0 -0.548580 1.341254 -0.913752 13 6 0 -0.548581 -1.341250 -0.913756 14 8 0 -3.063702 0.000001 -0.189579 15 8 0 -1.384612 -0.000003 1.687674 16 1 0 -0.647608 2.392443 -0.657136 17 1 0 -1.040634 1.149324 -1.868842 18 1 0 -0.647610 -2.392440 -0.657143 19 1 0 -1.040635 -1.149317 -1.868845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379986 0.000000 3 C 2.428075 1.421890 0.000000 4 C 2.812488 2.454088 1.420079 0.000000 5 C 2.429198 2.817291 2.454088 1.421890 0.000000 6 C 1.418612 2.429198 2.812488 2.428075 1.379986 7 H 1.089187 2.149905 3.422070 3.901438 3.403949 8 H 2.150937 1.088615 2.170892 3.435851 3.905827 9 H 3.422208 3.905827 3.435851 2.170892 1.088615 10 H 2.166415 3.403949 3.901438 3.422070 2.149905 11 S 4.664305 3.826485 2.693782 2.693782 3.826486 12 C 4.231887 3.728658 2.428276 1.444700 2.519028 13 C 3.755454 2.519028 1.444700 2.428276 3.728658 14 O 6.039851 5.095793 3.878977 3.878977 5.095793 15 O 4.525423 3.938461 3.221847 3.221848 3.938462 16 H 4.837053 4.573413 3.391607 2.169813 2.726847 17 H 4.926109 4.236322 2.840220 2.191483 3.386810 18 H 4.075437 2.726847 2.169813 3.391607 4.573413 19 H 4.583194 3.386810 2.191483 2.840220 4.236322 6 7 8 9 10 6 C 0.000000 7 H 2.166415 0.000000 8 H 3.422208 2.491777 0.000000 9 H 2.150937 4.307625 4.994302 0.000000 10 H 1.089187 2.472154 4.307625 2.491777 0.000000 11 S 4.664305 5.628413 4.336274 4.336276 5.628413 12 C 3.755454 5.318340 4.586419 2.763694 4.653297 13 C 4.231887 4.653298 2.763694 4.586419 5.318340 14 O 6.039851 7.008844 5.486900 5.486901 7.008845 15 O 4.525424 5.353915 4.433060 4.433063 5.353916 16 H 4.075437 5.901862 5.507215 2.536192 4.796145 17 H 4.583194 6.007521 4.966750 3.631597 5.514319 18 H 4.837053 4.796146 2.536192 5.507216 5.901862 19 H 4.926109 5.514319 3.631597 4.966750 6.007521 11 12 13 14 15 11 S 0.000000 12 C 2.137374 0.000000 13 C 2.137372 2.682503 0.000000 14 O 1.438431 2.940956 2.940955 0.000000 15 O 1.440884 3.043901 3.043900 2.518615 0.000000 16 H 2.779505 1.086581 3.743811 3.432186 3.430030 17 H 2.528305 1.091399 2.712427 2.869437 3.753409 18 H 2.779504 3.743811 1.086581 3.432184 3.430028 19 H 2.528305 2.712427 1.091399 2.869436 3.753408 16 17 18 19 16 H 0.000000 17 H 1.779901 0.000000 18 H 4.784883 3.763877 0.000000 19 H 3.763877 2.298641 1.779901 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292755 0.7147256 0.6655077 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9320728184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.225469868514E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002066142 0.003914751 -0.000788416 2 6 -0.003109064 0.000715648 -0.004839410 3 6 0.003805284 0.001818905 0.007450256 4 6 0.003805292 -0.001818937 0.007450251 5 6 -0.003109067 -0.000715630 -0.004839402 6 6 0.002066143 -0.003914746 -0.000788424 7 1 -0.000177268 -0.000129065 0.000061796 8 1 -0.000090137 0.000083004 -0.000088631 9 1 -0.000090138 -0.000083003 -0.000088630 10 1 -0.000177267 0.000129066 0.000061796 11 16 0.045816885 0.000000066 -0.051472531 12 6 -0.029308885 -0.021374600 0.027905767 13 6 -0.029308851 0.021374494 0.027905811 14 8 0.008945521 0.000000010 0.002989400 15 8 -0.001062222 0.000000052 -0.014790145 16 1 -0.002123717 -0.001728643 0.002733332 17 1 0.002087532 0.001617160 -0.000798076 18 1 -0.002123708 0.001728630 0.002733329 19 1 0.002087526 -0.001617161 -0.000798074 ------------------------------------------------------------------- Cartesian Forces: Max 0.051472531 RMS 0.012941297 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 = 0.003170114 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.95418 # 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 2.903699 -0.707630 0.424531 2 6 0 1.831267 -1.408380 -0.096803 3 6 0 0.724053 -0.709371 -0.640411 4 6 0 0.724054 0.709373 -0.640409 5 6 0 1.831269 1.408380 -0.096800 6 6 0 2.903699 0.707627 0.424533 7 1 0 3.755757 -1.236769 0.849158 8 1 0 1.820488 -2.496778 -0.085103 9 1 0 1.820490 2.496777 -0.085097 10 1 0 3.755758 1.236764 0.849161 11 16 0 -1.697403 0.000000 0.274205 12 6 0 -0.561500 1.331717 -0.901169 13 6 0 -0.561501 -1.331713 -0.901173 14 8 0 -3.060610 0.000001 -0.188640 15 8 0 -1.384891 -0.000003 1.682550 16 1 0 -0.659052 2.383233 -0.642354 17 1 0 -1.030400 1.157717 -1.872723 18 1 0 -0.659054 -2.383230 -0.642361 19 1 0 -1.030400 -1.157710 -1.872727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383094 0.000000 3 C 2.425893 1.417761 0.000000 4 C 2.809421 2.450777 1.418744 0.000000 5 C 2.428866 2.816760 2.450777 1.417761 0.000000 6 C 1.415257 2.428866 2.809421 2.425893 1.383094 7 H 1.089173 2.151268 3.418800 3.898397 3.405187 8 H 2.152701 1.088514 2.169184 3.433647 3.905190 9 H 3.420715 3.905190 3.433647 2.169184 1.088514 10 H 2.164944 3.405187 3.898397 3.418800 2.151268 11 S 4.657626 3.817420 2.683874 2.683875 3.817421 12 C 4.233677 3.725650 2.426248 1.451880 2.525516 13 C 3.762257 2.525516 1.451880 2.426248 3.725650 14 O 6.037358 5.091408 3.876981 3.876981 5.091409 15 O 4.524969 3.936153 3.216675 3.216676 3.936155 16 H 4.835790 4.568987 3.387799 2.171357 2.729407 17 H 4.922807 4.234133 2.843012 2.190369 3.377260 18 H 4.079105 2.729407 2.171357 3.387799 4.568987 19 H 4.577893 3.377259 2.190369 2.843012 4.234133 6 7 8 9 10 6 C 0.000000 7 H 2.164944 0.000000 8 H 3.420715 2.491131 0.000000 9 H 2.152701 4.307836 4.993555 0.000000 10 H 1.089173 2.473533 4.307836 2.491131 0.000000 11 S 4.657626 5.621132 4.328806 4.328807 5.621132 12 C 3.762257 5.319724 4.582270 2.774386 4.659548 13 C 4.233677 4.659548 2.774386 4.582270 5.319724 14 O 6.037359 7.004961 5.483588 5.483589 7.004961 15 O 4.524970 5.352606 4.430907 4.430909 5.352607 16 H 4.079105 5.900810 5.502104 2.543925 4.798912 17 H 4.577893 6.004123 4.967744 3.621638 5.506561 18 H 4.835790 4.798912 2.543925 5.502104 5.900810 19 H 4.922807 5.506560 3.621638 4.967743 6.004123 11 12 13 14 15 11 S 0.000000 12 C 2.108376 0.000000 13 C 2.108375 2.663429 0.000000 14 O 1.439638 2.920054 2.920053 0.000000 15 O 1.442602 3.021102 3.021100 2.511849 0.000000 16 H 2.756457 1.087285 3.725228 3.413669 3.407614 17 H 2.528736 1.092731 2.713123 2.880659 3.755789 18 H 2.756455 3.725228 1.087285 3.413667 3.407612 19 H 2.528735 2.713123 1.092731 2.880659 3.755788 16 17 18 19 16 H 0.000000 17 H 1.775837 0.000000 18 H 4.766463 3.766961 0.000000 19 H 3.766961 2.315427 1.775837 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1459299 0.7165974 0.6668460 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2460303338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.285175819211E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.43D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002025510 0.003627970 -0.001070183 2 6 -0.002884114 0.000472478 -0.004838604 3 6 0.002663571 0.001089690 0.007978477 4 6 0.002663579 -0.001089723 0.007978474 5 6 -0.002884118 -0.000472464 -0.004838598 6 6 0.002025511 -0.003627963 -0.001070189 7 1 -0.000175221 -0.000134482 0.000051037 8 1 -0.000066941 0.000059735 -0.000099435 9 1 -0.000066943 -0.000059734 -0.000099433 10 1 -0.000175220 0.000134482 0.000051037 11 16 0.046739097 0.000000074 -0.053244956 12 6 -0.029158427 -0.021879540 0.028908695 13 6 -0.029158384 0.021879424 0.028908733 14 8 0.009746058 0.000000011 0.002671293 15 8 -0.000599666 0.000000057 -0.016186402 16 1 -0.002239630 -0.001783821 0.002891919 17 1 0.001892483 0.001608120 -0.000441890 18 1 -0.002239620 0.001783807 0.002891915 19 1 0.001892476 -0.001608122 -0.000441889 ------------------------------------------------------------------- Cartesian Forces: Max 0.053244956 RMS 0.013247916 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 = 0.002669889 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.19846 # 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 2.904564 -0.706117 0.424000 2 6 0 1.830055 -1.408227 -0.098899 3 6 0 0.724988 -0.709007 -0.636823 4 6 0 0.724989 0.709009 -0.636821 5 6 0 1.830056 1.408227 -0.098895 6 6 0 2.904565 0.706114 0.424002 7 1 0 3.754866 -1.237467 0.849375 8 1 0 1.820207 -2.496532 -0.085658 9 1 0 1.820209 2.496531 -0.085652 10 1 0 3.754867 1.237462 0.849378 11 16 0 -1.689738 0.000000 0.265413 12 6 0 -0.574087 1.322178 -0.888395 13 6 0 -0.574089 -1.322174 -0.888399 14 8 0 -3.057316 0.000001 -0.187836 15 8 0 -1.385000 -0.000003 1.677058 16 1 0 -0.670861 2.373932 -0.626993 17 1 0 -1.021400 1.165921 -1.874625 18 1 0 -0.670863 -2.373929 -0.627000 19 1 0 -1.021400 -1.165914 -1.874629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385984 0.000000 3 C 2.424026 1.414017 0.000000 4 C 2.806861 2.448105 1.418015 0.000000 5 C 2.428670 2.816454 2.448105 1.414017 0.000000 6 C 1.412232 2.428670 2.806861 2.424026 1.385984 7 H 1.089169 2.152506 3.415877 3.895857 3.406436 8 H 2.154337 1.088429 2.167609 3.432021 3.904793 9 H 3.419434 3.904793 3.432021 2.167609 1.088429 10 H 2.163669 3.406436 3.895857 3.415877 2.152506 11 S 4.650953 3.808512 2.673504 2.673504 3.808513 12 C 4.235255 3.722676 2.424170 1.458378 2.531920 13 C 3.768679 2.531920 1.458378 2.424170 3.722676 14 O 6.034647 5.086985 3.874288 3.874289 5.086985 15 O 4.524281 3.933662 3.210730 3.210730 3.933664 16 H 4.834765 4.564887 3.384229 2.172663 2.732409 17 H 4.919492 4.232049 2.845590 2.188790 3.367897 18 H 4.082876 2.732409 2.172663 3.384229 4.564887 19 H 4.572560 3.367897 2.188790 2.845590 4.232049 6 7 8 9 10 6 C 0.000000 7 H 2.163669 0.000000 8 H 3.419434 2.490470 0.000000 9 H 2.154337 4.308122 4.993063 0.000000 10 H 1.089169 2.474929 4.308122 2.490470 0.000000 11 S 4.650953 5.613916 4.321531 4.321533 5.613916 12 C 3.768679 5.320852 4.578163 2.784988 4.665499 13 C 4.235255 4.665499 2.784988 4.578163 5.320852 14 O 6.034648 7.000926 5.480269 5.480270 7.000926 15 O 4.524281 5.351131 4.428677 4.428679 5.351132 16 H 4.082876 5.899909 5.497261 2.552158 4.801907 17 H 4.572560 6.000764 4.968772 3.611882 5.498913 18 H 4.834766 4.801907 2.552158 5.497261 5.899909 19 H 4.919492 5.498913 3.611882 4.968771 6.000764 11 12 13 14 15 11 S 0.000000 12 C 2.079448 0.000000 13 C 2.079447 2.644352 0.000000 14 O 1.440731 2.899200 2.899199 0.000000 15 O 1.444164 2.997882 2.997880 2.504890 0.000000 16 H 2.733140 1.088064 3.706602 3.394639 3.384408 17 H 2.527016 1.094145 2.713549 2.889564 3.755801 18 H 2.733138 3.706602 1.088064 3.394638 3.384406 19 H 2.527016 2.713549 1.094145 2.889564 3.755800 16 17 18 19 16 H 0.000000 17 H 1.771653 0.000000 18 H 4.747861 3.769613 0.000000 19 H 3.769613 2.331836 1.771653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629583 0.7185478 0.6681886 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5735064897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.345370753382E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.03D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.65D-09 Max=7.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001919214 0.003243071 -0.001374143 2 6 -0.002612079 0.000213150 -0.004712567 3 6 0.001472900 0.000501486 0.008404325 4 6 0.001472906 -0.000501522 0.008404326 5 6 -0.002612084 -0.000213137 -0.004712560 6 6 0.001919216 -0.003243064 -0.001374150 7 1 -0.000166655 -0.000134454 0.000031711 8 1 -0.000042699 0.000034954 -0.000114588 9 1 -0.000042700 -0.000034953 -0.000114586 10 1 -0.000166654 0.000134454 0.000031712 11 16 0.046509820 0.000000085 -0.053776592 12 6 -0.028297748 -0.021714392 0.029268385 13 6 -0.028297696 0.021714266 0.029268415 14 8 0.010319291 0.000000013 0.002207388 15 8 -0.000044527 0.000000059 -0.017276281 16 1 -0.002299444 -0.001790133 0.003003319 17 1 0.001634190 0.001566267 -0.000083715 18 1 -0.002299434 0.001790119 0.003003316 19 1 0.001634184 -0.001566269 -0.000083715 ------------------------------------------------------------------- Cartesian Forces: Max 0.053776592 RMS 0.013248365 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003280 at pt 67 Maximum DWI gradient std dev = 0.002283913 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.44274 # 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 2.905382 -0.704770 0.423324 2 6 0 1.828952 -1.408187 -0.100942 3 6 0 0.725410 -0.708870 -0.633021 4 6 0 0.725410 0.708872 -0.633019 5 6 0 1.828954 1.408187 -0.100939 6 6 0 2.905383 0.704767 0.423325 7 1 0 3.754023 -1.238160 0.849471 8 1 0 1.820046 -2.496411 -0.086312 9 1 0 1.820049 2.496411 -0.086306 10 1 0 3.754025 1.238155 0.849474 11 16 0 -1.682100 0.000000 0.256515 12 6 0 -0.586324 1.312727 -0.875434 13 6 0 -0.586326 -1.312723 -0.875437 14 8 0 -3.053829 0.000001 -0.187199 15 8 0 -1.384913 -0.000003 1.671189 16 1 0 -0.682988 2.364599 -0.610971 17 1 0 -1.013710 1.173977 -1.874660 18 1 0 -0.682990 -2.364596 -0.610977 19 1 0 -1.013711 -1.173970 -1.874664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388651 0.000000 3 C 2.422429 1.410659 0.000000 4 C 2.804732 2.445987 1.417742 0.000000 5 C 2.428607 2.816374 2.445987 1.410659 0.000000 6 C 1.409537 2.428607 2.804732 2.422429 1.388651 7 H 1.089174 2.153623 3.413273 3.893740 3.407686 8 H 2.155844 1.088359 2.166200 3.430883 3.904635 9 H 3.418366 3.904635 3.430883 2.166200 1.088359 10 H 2.162581 3.407686 3.893740 3.413273 2.153623 11 S 4.644299 3.799770 2.662681 2.662682 3.799771 12 C 4.236635 3.719781 2.422037 1.464258 2.538213 13 C 3.774706 2.538213 1.464258 2.422037 3.719781 14 O 6.031720 5.082518 3.870905 3.870905 5.082519 15 O 4.523328 3.930949 3.203957 3.203957 3.930951 16 H 4.833962 4.561128 3.380870 2.173822 2.735820 17 H 4.916269 4.230175 2.848037 2.186901 3.358822 18 H 4.086712 2.735819 2.173822 3.380870 4.561128 19 H 4.567295 3.358821 2.186901 2.848037 4.230175 6 7 8 9 10 6 C 0.000000 7 H 2.162581 0.000000 8 H 3.418366 2.489810 0.000000 9 H 2.155844 4.308475 4.992822 0.000000 10 H 1.089174 2.476316 4.308475 2.489810 0.000000 11 S 4.644299 5.606788 4.314467 4.314468 5.606788 12 C 3.774706 5.321742 4.574152 2.795436 4.671134 13 C 4.236635 4.671134 2.795436 4.574152 5.321742 14 O 6.031720 6.996755 5.476944 5.476945 6.996756 15 O 4.523329 5.349479 4.426356 4.426358 5.349480 16 H 4.086712 5.899138 5.492710 2.560828 4.805086 17 H 4.567295 5.997548 4.969921 3.602392 5.491477 18 H 4.833962 4.805086 2.560828 5.492710 5.899138 19 H 4.916269 5.491477 3.602392 4.969921 5.997548 11 12 13 14 15 11 S 0.000000 12 C 2.050679 0.000000 13 C 2.050677 2.625449 0.000000 14 O 1.441709 2.878454 2.878453 0.000000 15 O 1.445552 2.974271 2.974269 2.497776 0.000000 16 H 2.709628 1.088907 3.688086 3.375173 3.360400 17 H 2.523267 1.095611 2.713813 2.896175 3.753540 18 H 2.709627 3.688086 1.088907 3.375172 3.360398 19 H 2.523266 2.713813 1.095611 2.896175 3.753539 16 17 18 19 16 H 0.000000 17 H 1.767447 0.000000 18 H 4.729194 3.771971 0.000000 19 H 3.771971 2.347947 1.767447 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803405 0.7205785 0.6695329 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9140086825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.404810370159E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.08D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001763731 0.002809162 -0.001690574 2 6 -0.002329939 -0.000039377 -0.004492661 3 6 0.000326866 0.000067823 0.008745192 4 6 0.000326870 -0.000067859 0.008745194 5 6 -0.002329947 0.000039388 -0.004492654 6 6 0.001763732 -0.002809154 -0.001690579 7 1 -0.000152760 -0.000129465 0.000004139 8 1 -0.000019711 0.000010751 -0.000133969 9 1 -0.000019712 -0.000010750 -0.000133968 10 1 -0.000152760 0.000129466 0.000004139 11 16 0.045251885 0.000000093 -0.053167761 12 6 -0.026873170 -0.020923985 0.029046428 13 6 -0.026873111 0.020923850 0.029046447 14 8 0.010654616 0.000000015 0.001612174 15 8 0.000581932 0.000000062 -0.018036515 16 1 -0.002303068 -0.001750183 0.003070455 17 1 0.001343804 0.001508909 0.000247031 18 1 -0.002303057 0.001750168 0.003070451 19 1 0.001343799 -0.001508912 0.000247030 ------------------------------------------------------------------- Cartesian Forces: Max 0.053167761 RMS 0.012977568 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= -0.0000930408 Current lowest Hessian eigenvalue = 0.0004008763 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002921 at pt 67 Maximum DWI gradient std dev = 0.001994066 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.68702 # 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 2.906146 -0.703583 0.422480 2 6 0 1.827943 -1.408257 -0.102933 3 6 0 0.725338 -0.708898 -0.628961 4 6 0 0.725338 0.708900 -0.628959 5 6 0 1.827945 1.408256 -0.102929 6 6 0 2.906147 0.703580 0.422481 7 1 0 3.753241 -1.238837 0.849398 8 1 0 1.819998 -2.496413 -0.087103 9 1 0 1.820000 2.496412 -0.087097 10 1 0 3.753243 1.238832 0.849401 11 16 0 -1.674513 0.000000 0.247528 12 6 0 -0.598195 1.303464 -0.862283 13 6 0 -0.598196 -1.303460 -0.862287 14 8 0 -3.050157 0.000001 -0.186766 15 8 0 -1.384599 -0.000003 1.664929 16 1 0 -0.695373 2.355300 -0.594186 17 1 0 -1.007353 1.181981 -1.872960 18 1 0 -0.695374 -2.355297 -0.594193 19 1 0 -1.007354 -1.181974 -1.872963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391095 0.000000 3 C 2.421050 1.407674 0.000000 4 C 2.802955 2.444339 1.417799 0.000000 5 C 2.428670 2.816513 2.444339 1.407674 0.000000 6 C 1.407163 2.428670 2.802955 2.421050 1.391095 7 H 1.089186 2.154625 3.410950 3.891968 3.408929 8 H 2.157228 1.088300 2.164970 3.430148 3.904709 9 H 3.417506 3.904709 3.430148 2.164970 1.088300 10 H 2.161668 3.408929 3.891968 3.410950 2.154625 11 S 4.637680 3.791201 2.651424 2.651425 3.791202 12 C 4.237837 3.717013 2.419872 1.469587 2.544357 13 C 3.780330 2.544357 1.469587 2.419872 3.717013 14 O 6.028579 5.078000 3.866838 3.866838 5.078000 15 O 4.522079 3.927969 3.196294 3.196295 3.927971 16 H 4.833354 4.557720 3.377712 2.174916 2.739590 17 H 4.913234 4.228620 2.850469 2.184848 3.350093 18 H 4.090567 2.739590 2.174916 3.377712 4.557720 19 H 4.562170 3.350093 2.184848 2.850469 4.228620 6 7 8 9 10 6 C 0.000000 7 H 2.161668 0.000000 8 H 3.417506 2.489169 0.000000 9 H 2.157228 4.308890 4.992825 0.000000 10 H 1.089186 2.477669 4.308890 2.489169 0.000000 11 S 4.637680 5.599775 4.307628 4.307629 5.599775 12 C 3.780330 5.322419 4.570297 2.805656 4.676436 13 C 4.237837 4.676436 2.805656 4.570298 5.322419 14 O 6.028579 6.992466 5.473611 5.473613 6.992467 15 O 4.522080 5.347636 4.423926 4.423928 5.347637 16 H 4.090567 5.898468 5.488473 2.569854 4.808391 17 H 4.562170 5.994568 4.971295 3.593183 5.484319 18 H 4.833354 4.808391 2.569854 5.488473 5.898468 19 H 4.913234 5.484319 3.593182 4.971295 5.994568 11 12 13 14 15 11 S 0.000000 12 C 2.022167 0.000000 13 C 2.022166 2.606924 0.000000 14 O 1.442570 2.857877 2.857876 0.000000 15 O 1.446746 2.950298 2.950297 2.490553 0.000000 16 H 2.686008 1.089807 3.669856 3.355359 3.335579 17 H 2.517667 1.097103 2.714090 2.900582 3.749141 18 H 2.686006 3.669856 1.089807 3.355358 3.335577 19 H 2.517667 2.714090 1.097103 2.900582 3.749140 16 17 18 19 16 H 0.000000 17 H 1.763312 0.000000 18 H 4.710597 3.774243 0.000000 19 H 3.774243 2.363955 1.763312 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980461 0.7226921 0.6708753 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2668073213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.462403729842E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001573652 0.002362567 -0.002010826 2 6 -0.002061446 -0.000268698 -0.004202428 3 6 -0.000715689 -0.000225247 0.009008913 4 6 -0.000715689 0.000225210 0.009008917 5 6 -0.002061455 0.000268707 -0.004202422 6 6 0.001573652 -0.002362558 -0.002010830 7 1 -0.000134484 -0.000120158 -0.000031356 8 1 0.000000579 -0.000011465 -0.000157006 9 1 0.000000577 0.000011465 -0.000157004 10 1 -0.000134484 0.000120158 -0.000031356 11 16 0.043061746 0.000000098 -0.051502505 12 6 -0.024991595 -0.019552901 0.028289977 13 6 -0.024991530 0.019552759 0.028289985 14 8 0.010745165 0.000000017 0.000899862 15 8 0.001259407 0.000000064 -0.018446780 16 1 -0.002251554 -0.001667026 0.003095795 17 1 0.001047347 0.001449982 0.000531638 18 1 -0.002251544 0.001667010 0.003095791 19 1 0.001047342 -0.001449986 0.000531635 ------------------------------------------------------------------- Cartesian Forces: Max 0.051502505 RMS 0.012462539 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 = 0.001786110 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.93130 # 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 2.906853 -0.702548 0.421439 2 6 0 1.827006 -1.408432 -0.104872 3 6 0 0.724789 -0.709043 -0.624584 4 6 0 0.724790 0.709045 -0.624582 5 6 0 1.827008 1.408432 -0.104869 6 6 0 2.906853 0.702545 0.421440 7 1 0 3.752535 -1.239485 0.849097 8 1 0 1.820052 -2.496532 -0.088075 9 1 0 1.820055 2.496532 -0.088069 10 1 0 3.752536 1.239480 0.849100 11 16 0 -1.667008 0.000000 0.238467 12 6 0 -0.609679 1.294509 -0.848942 13 6 0 -0.609680 -1.294506 -0.848946 14 8 0 -3.046308 0.000001 -0.186586 15 8 0 -1.384019 -0.000003 1.658264 16 1 0 -0.707946 2.346114 -0.576511 17 1 0 -1.002308 1.190091 -1.869654 18 1 0 -0.707947 -2.346111 -0.576517 19 1 0 -1.002308 -1.190084 -1.869658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393321 0.000000 3 C 2.419836 1.405036 0.000000 4 C 2.801456 2.443091 1.418089 0.000000 5 C 2.428848 2.816864 2.443090 1.405036 0.000000 6 C 1.405093 2.428848 2.801455 2.419836 1.393321 7 H 1.089206 2.155518 3.408862 3.890467 3.410156 8 H 2.158499 1.088252 2.163922 3.429747 3.905006 9 H 3.416846 3.905006 3.429747 2.163922 1.088252 10 H 2.160913 3.410156 3.890467 3.408862 2.155518 11 S 4.631118 3.782816 2.639752 2.639753 3.782817 12 C 4.238880 3.714428 2.417720 1.474420 2.550307 13 C 3.785538 2.550307 1.474420 2.417720 3.714428 14 O 6.025229 5.073416 3.862093 3.862093 5.073417 15 O 4.520496 3.924666 3.187665 3.187666 3.924668 16 H 4.832909 4.554673 3.374763 2.176014 2.743662 17 H 4.910471 4.227505 2.853029 2.182768 3.341731 18 H 4.094386 2.743662 2.176014 3.374763 4.554673 19 H 4.557231 3.341731 2.182768 2.853029 4.227505 6 7 8 9 10 6 C 0.000000 7 H 2.160913 0.000000 8 H 3.416846 2.488563 0.000000 9 H 2.158499 4.309359 4.993064 0.000000 10 H 1.089206 2.478965 4.309359 2.488563 0.000000 11 S 4.631118 5.592909 4.301034 4.301035 5.592909 12 C 3.785538 5.322910 4.566674 2.815563 4.681378 13 C 4.238880 4.681378 2.815563 4.566674 5.322910 14 O 6.025230 6.988077 5.470269 5.470270 6.988078 15 O 4.520497 5.345582 4.421361 4.421363 5.345583 16 H 4.094386 5.897860 5.484575 2.579145 4.811746 17 H 4.557231 5.991909 4.973021 3.584210 5.477463 18 H 4.832909 4.811746 2.579144 5.484575 5.897861 19 H 4.910471 5.477463 3.584210 4.973020 5.991909 11 12 13 14 15 11 S 0.000000 12 C 1.994030 0.000000 13 C 1.994029 2.589015 0.000000 14 O 1.443308 2.837539 2.837538 0.000000 15 O 1.447725 2.925996 2.925994 2.483280 0.000000 16 H 2.662375 1.090755 3.652121 3.335300 3.309918 17 H 2.510442 1.098596 2.714631 2.902925 3.742758 18 H 2.662374 3.652121 1.090755 3.335299 3.309916 19 H 2.510441 2.714631 1.098596 2.902924 3.742757 16 17 18 19 16 H 0.000000 17 H 1.759335 0.000000 18 H 4.692225 3.776715 0.000000 19 H 3.776715 2.380176 1.759335 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2160326 0.7248920 0.6722107 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6309370156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.517176293478E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.93D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001362453 0.001929366 -0.002326881 2 6 -0.001820463 -0.000464054 -0.003858802 3 6 -0.001619373 -0.000403283 0.009195388 4 6 -0.001619376 0.000403244 0.009195395 5 6 -0.001820473 0.000464062 -0.003858795 6 6 0.001362451 -0.001929356 -0.002326884 7 1 -0.000112351 -0.000107325 -0.000074372 8 1 0.000017425 -0.000030597 -0.000182737 9 1 0.000017423 0.000030598 -0.000182735 10 1 -0.000112352 0.000107326 -0.000074371 11 16 0.040018720 0.000000102 -0.048856735 12 6 -0.022732923 -0.017647387 0.027036793 13 6 -0.022732854 0.017647242 0.027036788 14 8 0.010585896 0.000000019 0.000085174 15 8 0.001967294 0.000000065 -0.018487848 16 1 -0.002146577 -0.001544063 0.003081041 17 1 0.000765825 0.001399970 0.000759274 18 1 -0.002146568 0.001544047 0.003081037 19 1 0.000765823 -0.001399974 0.000759270 ------------------------------------------------------------------- Cartesian Forces: Max 0.048856735 RMS 0.011726015 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 = 0.001652138 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 3.17557 # 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 2.907499 -0.701655 0.420162 2 6 0 1.826118 -1.408712 -0.106763 3 6 0 0.723773 -0.709269 -0.619817 4 6 0 0.723773 0.709271 -0.619815 5 6 0 1.826120 1.408711 -0.106759 6 6 0 2.907499 0.701652 0.420164 7 1 0 3.751923 -1.240092 0.848486 8 1 0 1.820203 -2.496767 -0.089280 9 1 0 1.820205 2.496766 -0.089274 10 1 0 3.751925 1.240087 0.848489 11 16 0 -1.659625 0.000000 0.229350 12 6 0 -0.620747 1.286013 -0.835405 13 6 0 -0.620749 -1.286010 -0.835408 14 8 0 -3.042291 0.000001 -0.186726 15 8 0 -1.383120 -0.000003 1.651177 16 1 0 -0.720624 2.337134 -0.557770 17 1 0 -0.998516 1.198536 -1.864862 18 1 0 -0.720626 -2.337131 -0.557777 19 1 0 -0.998517 -1.198529 -1.864866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395336 0.000000 3 C 2.418734 1.402715 0.000000 4 C 2.800165 2.442179 1.418540 0.000000 5 C 2.429130 2.817423 2.442179 1.402715 0.000000 6 C 1.403307 2.429130 2.800164 2.418734 1.395336 7 H 1.089233 2.156307 3.406961 3.889167 3.411359 8 H 2.159669 1.088211 2.163048 3.429621 3.905522 9 H 3.416377 3.905522 3.429621 2.163048 1.088211 10 H 2.160297 3.411359 3.889166 3.406961 2.156307 11 S 4.624646 3.774632 2.627685 2.627686 3.774633 12 C 4.239787 3.712090 2.415650 1.478799 2.556000 13 C 3.790311 2.556000 1.478799 2.415650 3.712090 14 O 6.021680 5.068755 3.856665 3.856665 5.068755 15 O 4.518530 3.920972 3.177965 3.177966 3.920973 16 H 4.832583 4.551996 3.372047 2.177170 2.747960 17 H 4.908056 4.226963 2.855895 2.180781 3.333717 18 H 4.098101 2.747959 2.177170 3.372047 4.551996 19 H 4.552493 3.333717 2.180781 2.855895 4.226963 6 7 8 9 10 6 C 0.000000 7 H 2.160297 0.000000 8 H 3.416377 2.488007 0.000000 9 H 2.159669 4.309877 4.993533 0.000000 10 H 1.089233 2.480179 4.309877 2.488007 0.000000 11 S 4.624646 5.586234 4.294714 4.294716 5.586235 12 C 3.790311 5.323246 4.563372 2.825046 4.685922 13 C 4.239787 4.685922 2.825046 4.563372 5.323246 14 O 6.021680 6.983612 5.466918 5.466919 6.983613 15 O 4.518531 5.343295 4.418630 4.418633 5.343296 16 H 4.098101 5.897269 5.481047 2.588587 4.815056 17 H 4.552494 5.989645 4.975252 3.575375 5.470895 18 H 4.832584 4.815056 2.588587 5.481047 5.897269 19 H 4.908056 5.470895 3.575375 4.975252 5.989644 11 12 13 14 15 11 S 0.000000 12 C 1.966418 0.000000 13 C 1.966417 2.572023 0.000000 14 O 1.443913 2.817531 2.817531 0.000000 15 O 1.448463 2.901402 2.901401 2.476032 0.000000 16 H 2.638840 1.091747 3.635138 3.315117 3.283375 17 H 2.501855 1.100066 2.715778 2.903385 3.734561 18 H 2.638839 3.635138 1.091747 3.315116 3.283374 19 H 2.501855 2.715778 1.100066 2.903384 3.734560 16 17 18 19 16 H 0.000000 17 H 1.755597 0.000000 18 H 4.674265 3.779767 0.000000 19 H 3.779767 2.397065 1.755597 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2342396 0.7271830 0.6735320 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0050880407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_IRC.chk" B after Tr= -0.000195 0.000000 0.000465 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568255929797E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001143369 0.001527644 -0.002630689 2 6 -0.001613346 -0.000618662 -0.003473510 3 6 -0.002363392 -0.000494202 0.009297749 4 6 -0.002363399 0.000494163 0.009297759 5 6 -0.001613359 0.000618666 -0.003473505 6 6 0.001143367 -0.001527634 -0.002630692 7 1 -0.000086640 -0.000091762 -0.000124540 8 1 0.000030597 -0.000046062 -0.000209802 9 1 0.000030595 0.000046062 -0.000209801 10 1 -0.000086640 0.000091763 -0.000124540 11 16 0.036197078 0.000000103 -0.045309159 12 6 -0.020162590 -0.015261074 0.025322021 13 6 -0.020162517 0.015260928 0.025322002 14 8 0.010172730 0.000000022 -0.000815628 15 8 0.002683037 0.000000065 -0.018140907 16 1 -0.001990225 -0.001385259 0.003026883 17 1 0.000515776 0.001365957 0.000924742 18 1 -0.001990216 0.001385243 0.003026879 19 1 0.000515774 -0.001365963 0.000924737 ------------------------------------------------------------------- Cartesian Forces: Max 0.045309159 RMS 0.010790547 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 = 0.001592527 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.41984 # 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 2.908084 -0.700892 0.418598 2 6 0 1.825254 -1.409093 -0.108606 3 6 0 0.722283 -0.709551 -0.614563 4 6 0 0.722284 0.709553 -0.614561 5 6 0 1.825255 1.409093 -0.108603 6 6 0 2.908085 0.700889 0.418599 7 1 0 3.751438 -1.240646 0.847456 8 1 0 1.820444 -2.497114 -0.090782 9 1 0 1.820447 2.497114 -0.090776 10 1 0 3.751440 1.240641 0.847459 11 16 0 -1.652421 0.000000 0.220201 12 6 0 -0.631349 1.278169 -0.821663 13 6 0 -0.631350 -1.278166 -0.821667 14 8 0 -3.038119 0.000001 -0.187276 15 8 0 -1.381834 -0.000003 1.643644 16 1 0 -0.733295 2.328479 -0.537736 17 1 0 -0.995885 1.207632 -1.858683 18 1 0 -0.733296 -2.328477 -0.537743 19 1 0 -0.995886 -1.207625 -1.858686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397144 0.000000 3 C 2.417689 1.400677 0.000000 4 C 2.799016 2.441556 1.419104 0.000000 5 C 2.429505 2.818186 2.441556 1.400677 0.000000 6 C 1.401782 2.429505 2.799016 2.417689 1.397144 7 H 1.089266 2.156992 3.405193 3.888000 3.412527 8 H 2.160750 1.088178 2.162334 3.429725 3.906250 9 H 3.416088 3.906250 3.429725 2.162334 1.088178 10 H 2.159797 3.412527 3.888000 3.405193 2.156992 11 S 4.618313 3.766681 2.615247 2.615247 3.766681 12 C 4.240580 3.710085 2.413761 1.482747 2.561348 13 C 3.794614 2.561348 1.482747 2.413761 3.710085 14 O 6.017945 5.064004 3.850541 3.850541 5.064005 15 O 4.516124 3.916801 3.167059 3.167060 3.916802 16 H 4.832319 4.549700 3.369605 2.178425 2.752382 17 H 4.906062 4.227155 2.859288 2.178996 3.325988 18 H 4.101618 2.752382 2.178425 3.369605 4.549700 19 H 4.547942 3.325988 2.178996 2.859287 4.227155 6 7 8 9 10 6 C 0.000000 7 H 2.159797 0.000000 8 H 3.416088 2.487517 0.000000 9 H 2.160750 4.310435 4.994228 0.000000 10 H 1.089266 2.481286 4.310435 2.487517 0.000000 11 S 4.618314 5.579816 4.288716 4.288717 5.579817 12 C 3.794614 5.323459 4.560509 2.833959 4.690012 13 C 4.240580 4.690012 2.833959 4.560509 5.323459 14 O 6.017946 6.979109 5.463564 5.463565 6.979110 15 O 4.516125 5.340748 4.415697 4.415699 5.340749 16 H 4.101618 5.896630 5.477929 2.598039 4.818195 17 H 4.547942 5.987848 4.978185 3.566508 5.464557 18 H 4.832319 4.818195 2.598038 5.477929 5.896630 19 H 4.906061 5.464557 3.566508 4.978185 5.987848 11 12 13 14 15 11 S 0.000000 12 C 1.939532 0.000000 13 C 1.939532 2.556335 0.000000 14 O 1.444367 2.797982 2.797981 0.000000 15 O 1.448933 2.876576 2.876575 2.468916 0.000000 16 H 2.615545 1.092776 3.619240 3.294973 3.255894 17 H 2.492222 1.101486 2.717991 2.902187 3.724732 18 H 2.615545 3.619240 1.092776 3.294972 3.255893 19 H 2.492221 2.717991 1.101486 2.902187 3.724731 16 17 18 19 16 H 0.000000 17 H 1.752185 0.000000 18 H 4.656956 3.783900 0.000000 19 H 3.783900 2.415257 1.752185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525760 0.7295707 0.6748282 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3873139627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.614881001691E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000930328 0.001169356 -0.002913705 2 6 -0.001440688 -0.000728480 -0.003054476 3 6 -0.002935169 -0.000523670 0.009302978 4 6 -0.002935180 0.000523630 0.009302990 5 6 -0.001440703 0.000728483 -0.003054470 6 6 0.000930324 -0.001169344 -0.002913709 7 1 -0.000057344 -0.000074290 -0.000181339 8 1 0.000040196 -0.000057443 -0.000236398 9 1 0.000040194 0.000057443 -0.000236397 10 1 -0.000057345 0.000074292 -0.000181339 11 16 0.031681689 0.000000102 -0.040955710 12 6 -0.017344340 -0.012465239 0.023186913 13 6 -0.017344266 0.012465095 0.023186880 14 8 0.009503229 0.000000024 -0.001782948 15 8 0.003379663 0.000000065 -0.017388820 16 1 -0.001785119 -0.001195647 0.002932825 17 1 0.000309822 0.001351530 0.001026956 18 1 -0.001785111 0.001195632 0.002932821 19 1 0.000309821 -0.001351537 0.001026950 ------------------------------------------------------------------- Cartesian Forces: Max 0.040955710 RMS 0.009683446 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002161 at pt 29 Maximum DWI gradient std dev = 0.001616232 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.66409 # 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 2.908612 -0.700248 0.416671 2 6 0 1.824385 -1.409576 -0.110399 3 6 0 0.720304 -0.709873 -0.608701 4 6 0 0.720304 0.709875 -0.608699 5 6 0 1.824386 1.409576 -0.110396 6 6 0 2.908612 0.700245 0.416673 7 1 0 3.751129 -1.241130 0.845849 8 1 0 1.820775 -2.497575 -0.092659 9 1 0 1.820777 2.497574 -0.092653 10 1 0 3.751131 1.241126 0.845851 11 16 0 -1.645484 0.000000 0.211053 12 6 0 -0.641399 1.271240 -0.807716 13 6 0 -0.641400 -1.271237 -0.807720 14 8 0 -3.033818 0.000001 -0.188365 15 8 0 -1.380070 -0.000003 1.635647 16 1 0 -0.745791 2.320312 -0.516119 17 1 0 -0.994277 1.217810 -1.851191 18 1 0 -0.745792 -2.320310 -0.516126 19 1 0 -0.994278 -1.217804 -1.851194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398748 0.000000 3 C 2.416645 1.398887 0.000000 4 C 2.797949 2.441182 1.419748 0.000000 5 C 2.429959 2.819152 2.441182 1.398887 0.000000 6 C 1.400493 2.429959 2.797949 2.416645 1.398748 7 H 1.089304 2.157574 3.403506 3.886905 3.413647 8 H 2.161756 1.088149 2.161762 3.430024 3.907192 9 H 3.415971 3.907192 3.430024 2.161762 1.088149 10 H 2.159390 3.413647 3.886905 3.403506 2.157574 11 S 4.612202 3.759019 2.602473 2.602473 3.759020 12 C 4.241281 3.708520 2.412188 1.486262 2.566222 13 C 3.798387 2.566221 1.486262 2.412188 3.708520 14 O 6.014057 5.059162 3.843700 3.843701 5.059163 15 O 4.513207 3.912047 3.154772 3.154773 3.912048 16 H 4.832032 4.547799 3.367496 2.179797 2.756785 17 H 4.904558 4.228283 2.863482 2.177516 3.318434 18 H 4.104799 2.756784 2.179797 3.367496 4.547800 19 H 4.543525 3.318434 2.177515 2.863482 4.228282 6 7 8 9 10 6 C 0.000000 7 H 2.159390 0.000000 8 H 3.415971 2.487110 0.000000 9 H 2.161756 4.311027 4.995149 0.000000 10 H 1.089304 2.482256 4.311027 2.487110 0.000000 11 S 4.612202 5.573760 4.283114 4.283116 5.573760 12 C 3.798387 5.323588 4.558243 2.842099 4.693561 13 C 4.241281 4.693561 2.842099 4.558243 5.323588 14 O 6.014057 6.974633 5.460230 5.460231 6.974634 15 O 4.513208 5.337920 4.412518 4.412521 5.337921 16 H 4.104799 5.895856 5.475273 2.607301 4.820986 17 H 4.543526 5.986593 4.982072 3.557356 5.458340 18 H 4.832032 4.820986 2.607300 5.475273 5.895856 19 H 4.904557 5.458340 3.557356 4.982072 5.986593 11 12 13 14 15 11 S 0.000000 12 C 1.913668 0.000000 13 C 1.913668 2.542477 0.000000 14 O 1.444648 2.779084 2.779084 0.000000 15 O 1.449107 2.851617 2.851616 2.462093 0.000000 16 H 2.592696 1.093837 3.604879 3.275108 3.227425 17 H 2.481931 1.102822 2.721894 2.899616 3.713481 18 H 2.592696 3.604879 1.093837 3.275108 3.227423 19 H 2.481930 2.721894 1.102822 2.899616 3.713481 16 17 18 19 16 H 0.000000 17 H 1.749192 0.000000 18 H 4.640622 3.789781 0.000000 19 H 3.789781 2.435614 1.749192 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2708965 0.7320596 0.6760816 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7744532768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.656436736720E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000738813 0.000861803 -0.003166298 2 6 -0.001298101 -0.000791062 -0.002607388 3 6 -0.003325728 -0.000512725 0.009192237 4 6 -0.003325740 0.000512683 0.009192252 5 6 -0.001298119 0.000791062 -0.002607382 6 6 0.000738808 -0.000861791 -0.003166301 7 1 -0.000024226 -0.000055811 -0.000243890 8 1 0.000046492 -0.000064396 -0.000260078 9 1 0.000046489 0.000064396 -0.000260077 10 1 -0.000024226 0.000055812 -0.000243891 11 16 0.026590247 0.000000095 -0.035930113 12 6 -0.014354969 -0.009364651 0.020690688 13 6 -0.014354897 0.009364515 0.020690644 14 8 0.008579527 0.000000026 -0.002790770 15 8 0.004022071 0.000000063 -0.016220641 16 1 -0.001535217 -0.000982502 0.002797310 17 1 0.000156993 0.001356156 0.001068200 18 1 -0.001535210 0.000982488 0.002797305 19 1 0.000156994 -0.001356163 0.001068193 ------------------------------------------------------------------- Cartesian Forces: Max 0.035930113 RMS 0.008443299 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 = 0.001738824 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 = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 3.90830 # 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 2.909094 -0.699710 0.414282 2 6 0 1.823481 -1.410161 -0.112128 3 6 0 0.717803 -0.710226 -0.602081 4 6 0 0.717804 0.710228 -0.602079 5 6 0 1.823483 1.410161 -0.112124 6 6 0 2.909094 0.699708 0.414284 7 1 0 3.751079 -1.241527 0.843432 8 1 0 1.821198 -2.498148 -0.095001 9 1 0 1.821201 2.498147 -0.094995 10 1 0 3.751081 1.241523 0.843434 11 16 0 -1.638948 0.000000 0.201965 12 6 0 -0.650760 1.265585 -0.793581 13 6 0 -0.650761 -1.265581 -0.793585 14 8 0 -3.029437 0.000001 -0.190176 15 8 0 -1.377713 -0.000003 1.627190 16 1 0 -0.757838 2.312861 -0.492580 17 1 0 -0.993494 1.229646 -1.842448 18 1 0 -0.757839 -2.312859 -0.492587 19 1 0 -0.993494 -1.229639 -1.842452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400144 0.000000 3 C 2.415545 1.397314 0.000000 4 C 2.796903 2.441030 1.420455 0.000000 5 C 2.430476 2.820322 2.441030 1.397314 0.000000 6 C 1.399418 2.430476 2.796903 2.415545 1.400144 7 H 1.089346 2.158047 3.401845 3.885822 3.414699 8 H 2.162698 1.088124 2.161313 3.430493 3.908347 9 H 3.416017 3.908347 3.430493 2.161313 1.088124 10 H 2.159051 3.414699 3.885822 3.401845 2.158047 11 S 4.606447 3.751750 2.589438 2.589438 3.751751 12 C 4.241919 3.707542 2.411113 1.489315 2.570440 13 C 3.801541 2.570440 1.489315 2.411113 3.707542 14 O 6.010084 5.054252 3.836131 3.836131 5.054253 15 O 4.509706 3.906587 3.140900 3.140901 3.906588 16 H 4.831601 4.546301 3.365793 2.181270 2.760947 17 H 4.903614 4.230595 2.868824 2.176431 3.310885 18 H 4.107439 2.760947 2.181270 3.365793 4.546301 19 H 4.539148 3.310885 2.176430 2.868824 4.230595 6 7 8 9 10 6 C 0.000000 7 H 2.159051 0.000000 8 H 3.416017 2.486804 0.000000 9 H 2.162698 4.311641 4.996295 0.000000 10 H 1.089346 2.483050 4.311641 2.486804 0.000000 11 S 4.606447 5.568237 4.278030 4.278031 5.568238 12 C 3.801541 5.323684 4.556783 2.849179 4.696445 13 C 4.241919 4.696445 2.849179 4.556783 5.323684 14 O 6.010085 6.970304 5.456965 5.456966 6.970305 15 O 4.509706 5.334807 4.409048 4.409050 5.334808 16 H 4.107439 5.894823 5.473144 2.616074 4.823178 17 H 4.539148 5.985952 4.987234 3.547561 5.452072 18 H 4.831601 4.823178 2.616074 5.473144 5.894823 19 H 4.903614 5.452072 3.547561 4.987234 5.985952 11 12 13 14 15 11 S 0.000000 12 C 1.889268 0.000000 13 C 1.889267 2.531166 0.000000 14 O 1.444727 2.761142 2.761142 0.000000 15 O 1.448969 2.826713 2.826712 2.455812 0.000000 16 H 2.570618 1.094922 3.592676 3.255908 3.197970 17 H 2.471491 1.104029 2.728321 2.896049 3.701088 18 H 2.570617 3.592676 1.094922 3.255907 3.197969 19 H 2.471490 2.728321 1.104029 2.896048 3.701087 16 17 18 19 16 H 0.000000 17 H 1.746721 0.000000 18 H 4.625720 3.798288 0.000000 19 H 3.798288 2.459284 1.746721 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889606 0.7346476 0.6772631 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1610679513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.692525092363E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000587351 0.000608752 -0.003376989 2 6 -0.001176687 -0.000804917 -0.002137934 3 6 -0.003527221 -0.000476988 0.008941742 4 6 -0.003527236 0.000476944 0.008941758 5 6 -0.001176707 0.000804915 -0.002137927 6 6 0.000587344 -0.000608739 -0.003376993 7 1 0.000012949 -0.000037341 -0.000310560 8 1 0.000049772 -0.000066619 -0.000277496 9 1 0.000049769 0.000066618 -0.000277495 10 1 0.000012949 0.000037343 -0.000310561 11 16 0.021105387 0.000000085 -0.030432711 12 6 -0.011302171 -0.006121286 0.017927567 13 6 -0.011302105 0.006121162 0.017927516 14 8 0.007416369 0.000000028 -0.003801222 15 8 0.004561491 0.000000060 -0.014643818 16 1 -0.001247901 -0.000756830 0.002618336 17 1 0.000062270 0.001374074 0.001054232 18 1 -0.001247894 0.000756817 0.002618331 19 1 0.000062271 -0.001374080 0.001054224 ------------------------------------------------------------------- Cartesian Forces: Max 0.030432711 RMS 0.007128558 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001711 at pt 33 Maximum DWI gradient std dev = 0.001979716 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 4.15244 # 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 2.909559 -0.699269 0.411299 2 6 0 1.822515 -1.410845 -0.113758 3 6 0 0.714754 -0.710606 -0.594543 4 6 0 0.714755 0.710608 -0.594541 5 6 0 1.822517 1.410845 -0.113755 6 6 0 2.909560 0.699266 0.411301 7 1 0 3.751424 -1.241813 0.839879 8 1 0 1.821719 -2.498828 -0.097897 9 1 0 1.821721 2.498828 -0.097891 10 1 0 3.751426 1.241808 0.839882 11 16 0 -1.633028 0.000000 0.193044 12 6 0 -0.659212 1.261672 -0.779324 13 6 0 -0.659213 -1.261669 -0.779328 14 8 0 -3.025082 0.000001 -0.192957 15 8 0 -1.374628 -0.000003 1.618337 16 1 0 -0.768990 2.306440 -0.466809 17 1 0 -0.993239 1.243842 -1.832527 18 1 0 -0.768992 -2.306438 -0.466816 19 1 0 -0.993239 -1.243835 -1.832531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401317 0.000000 3 C 2.414336 1.395931 0.000000 4 C 2.795825 2.441075 1.421214 0.000000 5 C 2.431033 2.821690 2.441075 1.395931 0.000000 6 C 1.398536 2.431033 2.795824 2.414336 1.401317 7 H 1.089391 2.158399 3.400164 3.884697 3.415654 8 H 2.163583 1.088099 2.160965 3.431109 3.909705 9 H 3.416210 3.909705 3.431109 2.160965 1.088099 10 H 2.158751 3.415654 3.884697 3.400164 2.158399 11 S 4.601273 3.745049 2.576303 2.576303 3.745050 12 C 4.242523 3.707330 2.410769 1.491845 2.573754 13 C 3.803948 2.573754 1.491845 2.410769 3.707330 14 O 6.006169 5.049352 3.827872 3.827872 5.049353 15 O 4.505572 3.900302 3.125270 3.125271 3.900304 16 H 4.830848 4.545191 3.364577 2.182773 2.764534 17 H 4.903291 4.234383 2.875710 2.175819 3.303112 18 H 4.109235 2.764534 2.182773 3.364578 4.545191 19 H 4.534662 3.303112 2.175819 2.875710 4.234383 6 7 8 9 10 6 C 0.000000 7 H 2.158751 0.000000 8 H 3.416210 2.486619 0.000000 9 H 2.163583 4.312257 4.997656 0.000000 10 H 1.089391 2.483621 4.312257 2.486619 0.000000 11 S 4.601273 5.563526 4.273648 4.273649 5.563527 12 C 3.803948 5.323811 4.556394 2.854809 4.698505 13 C 4.242523 4.698505 2.854809 4.556394 5.323811 14 O 6.006169 6.966340 5.453867 5.453868 6.966340 15 O 4.505572 5.331464 4.405250 4.405252 5.331465 16 H 4.109235 5.893359 5.471607 2.623909 4.824421 17 H 4.534662 5.985989 4.994047 3.536659 5.445513 18 H 4.830848 4.824421 2.623909 5.471607 5.893359 19 H 4.903291 5.445513 3.536659 4.994047 5.985989 11 12 13 14 15 11 S 0.000000 12 C 1.866985 0.000000 13 C 1.866985 2.523341 0.000000 14 O 1.444580 2.744627 2.744627 0.000000 15 O 1.448527 2.802218 2.802217 2.450466 0.000000 16 H 2.549830 1.096019 3.583451 3.237994 3.167698 17 H 2.461587 1.105047 2.738318 2.892009 3.687963 18 H 2.549830 3.583451 1.096019 3.237994 3.167697 19 H 2.461587 2.738318 1.105047 2.892009 3.687963 16 17 18 19 16 H 0.000000 17 H 1.744875 0.000000 18 H 4.612879 3.810504 0.000000 19 H 3.810504 2.487677 1.744875 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063747 0.7373137 0.6783246 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5377670995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_IRC.chk" B after Tr= -0.000207 0.000000 0.000632 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.723068447552E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.31D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.29D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000498085 0.000410839 -0.003532360 2 6 -0.001062982 -0.000769804 -0.001655295 3 6 -0.003533753 -0.000426437 0.008526795 4 6 -0.003533769 0.000426394 0.008526812 5 6 -0.001063004 0.000769801 -0.001655288 6 6 0.000498077 -0.000410825 -0.003532364 7 1 0.000053981 -0.000020119 -0.000378256 8 1 0.000050197 -0.000063908 -0.000284158 9 1 0.000050194 0.000063908 -0.000284157 10 1 0.000053980 0.000020121 -0.000378257 11 16 0.015516563 0.000000071 -0.024765428 12 6 -0.008344222 -0.002980843 0.015048167 13 6 -0.008344166 0.002980736 0.015048112 14 8 0.006057013 0.000000030 -0.004756779 15 8 0.004929344 0.000000056 -0.012708798 16 1 -0.000937644 -0.000535441 0.002395467 17 1 0.000024871 0.001392591 0.000995166 18 1 -0.000937639 0.000535429 0.002395463 19 1 0.000024873 -0.001392597 0.000995158 ------------------------------------------------------------------- Cartesian Forces: Max 0.024765428 RMS 0.005826034 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 = 0.002351344 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 4.39647 # 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 2.910072 -0.698914 0.407577 2 6 0 1.821475 -1.411610 -0.115221 3 6 0 0.711167 -0.711004 -0.585984 4 6 0 0.711168 0.711006 -0.585982 5 6 0 1.821476 1.411610 -0.115217 6 6 0 2.910073 0.698911 0.407579 7 1 0 3.752370 -1.241961 0.834780 8 1 0 1.822337 -2.499596 -0.101372 9 1 0 1.822340 2.499595 -0.101365 10 1 0 3.752371 1.241957 0.834783 11 16 0 -1.628030 0.000000 0.184473 12 6 0 -0.666459 1.260018 -0.765103 13 6 0 -0.666459 -1.260014 -0.765106 14 8 0 -3.020942 0.000001 -0.197007 15 8 0 -1.370720 -0.000003 1.609277 16 1 0 -0.778588 2.301428 -0.438712 17 1 0 -0.993093 1.261088 -1.821565 18 1 0 -0.778589 -2.301425 -0.438720 19 1 0 -0.993093 -1.261082 -1.821569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402247 0.000000 3 C 2.412984 1.394722 0.000000 4 C 2.794676 2.441290 1.422010 0.000000 5 C 2.431597 2.823220 2.441290 1.394722 0.000000 6 C 1.397826 2.431597 2.794676 2.412984 1.402247 7 H 1.089435 2.158619 3.398441 3.883498 3.416472 8 H 2.164405 1.088074 2.160696 3.431837 3.911230 9 H 3.416526 3.911230 3.431837 2.160696 1.088074 10 H 2.158461 3.416472 3.883498 3.398441 2.158619 11 S 4.597024 3.739190 2.563391 2.563392 3.739191 12 C 4.243131 3.708066 2.411403 1.493771 2.575879 13 C 3.805470 2.575879 1.493771 2.411403 3.708066 14 O 6.002577 5.044634 3.819093 3.819093 5.044635 15 O 4.500860 3.893153 3.107885 3.107885 3.893154 16 H 4.829541 4.544405 3.363897 2.184148 2.767085 17 H 4.903609 4.239896 2.884495 2.175721 3.294856 18 H 4.109803 2.767084 2.184148 3.363897 4.544406 19 H 4.529881 3.294856 2.175721 2.884495 4.239896 6 7 8 9 10 6 C 0.000000 7 H 2.158461 0.000000 8 H 3.416526 2.486574 0.000000 9 H 2.164405 4.312845 4.999191 0.000000 10 H 1.089435 2.483918 4.312845 2.486574 0.000000 11 S 4.597024 5.560042 4.270213 4.270214 5.560043 12 C 3.805470 5.324056 4.557339 2.858534 4.699576 13 C 4.243131 4.699576 2.858534 4.557339 5.324056 14 O 6.002577 6.963103 5.451099 5.451100 6.963104 15 O 4.500861 5.328073 4.401125 4.401127 5.328074 16 H 4.109803 5.891262 5.470689 2.630189 4.824298 17 H 4.529881 5.986722 5.002845 3.524152 5.438380 18 H 4.829541 4.824298 2.630189 5.470689 5.891262 19 H 4.903609 5.438380 3.524152 5.002845 5.986722 11 12 13 14 15 11 S 0.000000 12 C 1.847690 0.000000 13 C 1.847689 2.520032 0.000000 14 O 1.444206 2.730195 2.730195 0.000000 15 O 1.447851 2.778725 2.778724 2.446609 0.000000 16 H 2.531103 1.097104 3.578125 3.222288 3.137110 17 H 2.453096 1.105805 2.752954 2.888200 3.674728 18 H 2.531102 3.578125 1.097104 3.222287 3.137109 19 H 2.453096 2.752954 1.105805 2.888200 3.674728 16 17 18 19 16 H 0.000000 17 H 1.743731 0.000000 18 H 4.602853 3.827503 0.000000 19 H 3.827503 2.522170 1.743731 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225578 0.7399965 0.6791937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8896601632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_IRC.chk" B after Tr= -0.000160 0.000000 0.000660 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748412912381E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000494178 0.000265475 -0.003619101 2 6 -0.000940089 -0.000688851 -0.001177158 3 6 -0.003348358 -0.000366455 0.007933919 4 6 -0.003348375 0.000366412 0.007933936 5 6 -0.000940112 0.000688846 -0.001177150 6 6 0.000494169 -0.000265461 -0.003619103 7 1 0.000097426 -0.000005600 -0.000441626 8 1 0.000047745 -0.000056421 -0.000274794 9 1 0.000047742 0.000056421 -0.000274793 10 1 0.000097425 0.000005602 -0.000441626 11 16 0.010245689 0.000000053 -0.019345532 12 6 -0.005695391 -0.000275316 0.012271209 13 6 -0.005695350 0.000275231 0.012271157 14 8 0.004596515 0.000000030 -0.005574710 15 8 0.005037414 0.000000050 -0.010545575 16 1 -0.000630448 -0.000341293 0.002134115 17 1 0.000035130 0.001391500 0.000906365 18 1 -0.000630444 0.000341283 0.002134111 19 1 0.000035132 -0.001391506 0.000906357 ------------------------------------------------------------------- Cartesian Forces: Max 0.019345532 RMS 0.004647823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000901 at pt 33 Maximum DWI gradient std dev = 0.002844019 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24388 NET REACTION COORDINATE UP TO THIS POINT = 4.64035 # 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 2.910755 -0.698635 0.403004 2 6 0 1.820387 -1.412414 -0.116408 3 6 0 0.707157 -0.711404 -0.576465 4 6 0 0.707158 0.711406 -0.576463 5 6 0 1.820388 1.412414 -0.116404 6 6 0 2.910756 0.698632 0.403006 7 1 0 3.754177 -1.241960 0.827734 8 1 0 1.823033 -2.500402 -0.105289 9 1 0 1.823035 2.500401 -0.105283 10 1 0 3.754178 1.241955 0.827737 11 16 0 -1.624294 0.000000 0.176502 12 6 0 -0.672210 1.260949 -0.751170 13 6 0 -0.672211 -1.260946 -0.751174 14 8 0 -3.017293 0.000001 -0.202585 15 8 0 -1.366043 -0.000003 1.600360 16 1 0 -0.785892 2.298109 -0.408697 17 1 0 -0.992555 1.281681 -1.809815 18 1 0 -0.785893 -2.298107 -0.408704 19 1 0 -0.992555 -1.281675 -1.809819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402916 0.000000 3 C 2.411507 1.393681 0.000000 4 C 2.793459 2.441626 1.422810 0.000000 5 C 2.432121 2.824828 2.441626 1.393681 0.000000 6 C 1.397267 2.432121 2.793458 2.411507 1.402916 7 H 1.089476 2.158704 3.396703 3.882233 3.417109 8 H 2.165148 1.088048 2.160485 3.432621 3.912832 9 H 3.416917 3.912832 3.432621 2.160485 1.088048 10 H 2.158159 3.417109 3.882233 3.396703 2.158704 11 S 4.594134 3.734506 2.551219 2.551220 3.734507 12 C 4.243787 3.709829 2.413163 1.495051 2.576609 13 C 3.806043 2.576609 1.495051 2.413163 3.709829 14 O 5.999715 5.040386 3.810173 3.810173 5.040386 15 O 4.495859 3.885297 3.089145 3.089146 3.885298 16 H 4.827477 4.543798 3.363705 2.185171 2.768138 17 H 4.904493 4.247166 2.895266 2.176096 3.285936 18 H 4.108818 2.768138 2.185171 3.363705 4.543799 19 H 4.524639 3.285936 2.176096 2.895266 4.247166 6 7 8 9 10 6 C 0.000000 7 H 2.158159 0.000000 8 H 3.416917 2.486670 0.000000 9 H 2.165148 4.313363 5.000803 0.000000 10 H 1.089476 2.483915 4.313363 2.486670 0.000000 11 S 4.594134 5.558284 4.267959 4.267960 5.558284 12 C 3.806043 5.324509 4.559732 2.860011 4.699598 13 C 4.243787 4.699598 2.860010 4.559733 5.324509 14 O 5.999716 6.961094 5.448874 5.448875 6.961095 15 O 4.495860 5.325041 4.396753 4.396755 5.325042 16 H 4.108819 5.888385 5.470306 2.634290 4.822496 17 H 4.524639 5.988063 5.013690 3.509737 5.430445 18 H 4.827477 4.822496 2.634289 5.470306 5.888385 19 H 4.904493 5.430445 3.509737 5.013690 5.988062 11 12 13 14 15 11 S 0.000000 12 C 1.832220 0.000000 13 C 1.832220 2.521895 0.000000 14 O 1.443660 2.718520 2.718519 0.000000 15 O 1.447089 2.757009 2.757008 2.444839 0.000000 16 H 2.515289 1.098140 3.577301 3.209818 3.107121 17 H 2.446887 1.106246 2.772777 2.885387 3.662172 18 H 2.515289 3.577302 1.098140 3.209818 3.107120 19 H 2.446887 2.772777 1.106246 2.885387 3.662172 16 17 18 19 16 H 0.000000 17 H 1.743264 0.000000 18 H 4.596216 3.849767 0.000000 19 H 3.849767 2.563356 1.743264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368663 0.7425756 0.6797818 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1981115258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.769320958513E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000589626 0.000166233 -0.003630588 2 6 -0.000792146 -0.000572320 -0.000732252 3 6 -0.002997469 -0.000300695 0.007182430 4 6 -0.002997483 0.000300655 0.007182445 5 6 -0.000792170 0.000572313 -0.000732244 6 6 0.000589617 -0.000166219 -0.003630590 7 1 0.000139836 0.000004886 -0.000493279 8 1 0.000042489 -0.000045295 -0.000245508 9 1 0.000042485 0.000045294 -0.000245507 10 1 0.000139835 -0.000004883 -0.000493279 11 16 0.005776477 0.000000037 -0.014625881 12 6 -0.003575981 0.001662037 0.009843674 13 6 -0.003575951 -0.001662103 0.009843628 14 8 0.003190530 0.000000029 -0.006159684 15 8 0.004800847 0.000000044 -0.008377665 16 1 -0.000362855 -0.000197101 0.001850494 17 1 0.000072581 0.001348151 0.000806661 18 1 -0.000362852 0.000197092 0.001850491 19 1 0.000072582 -0.001348155 0.000806654 ------------------------------------------------------------------- Cartesian Forces: Max 0.014625881 RMS 0.003693867 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000440 at pt 33 Maximum DWI gradient std dev = 0.003451021 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24378 NET REACTION COORDINATE UP TO THIS POINT = 4.88413 # 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 2.911792 -0.698419 0.397554 2 6 0 1.819330 -1.413191 -0.117207 3 6 0 0.702962 -0.711781 -0.566260 4 6 0 0.702962 0.711782 -0.566258 5 6 0 1.819332 1.413190 -0.117204 6 6 0 2.911792 0.698417 0.397556 7 1 0 3.757090 -1.241826 0.818527 8 1 0 1.823756 -2.501173 -0.109281 9 1 0 1.823758 2.501172 -0.109274 10 1 0 3.757091 1.241822 0.818529 11 16 0 -1.622034 0.000000 0.169340 12 6 0 -0.676383 1.264278 -0.737745 13 6 0 -0.676383 -1.264275 -0.737749 14 8 0 -3.014394 0.000001 -0.209772 15 8 0 -1.360919 -0.000003 1.591998 16 1 0 -0.790505 2.296421 -0.377678 17 1 0 -0.991226 1.305124 -1.797589 18 1 0 -0.790506 -2.296419 -0.377685 19 1 0 -0.991226 -1.305118 -1.797593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403335 0.000000 3 C 2.409989 1.392804 0.000000 4 C 2.792227 2.442015 1.423563 0.000000 5 C 2.432558 2.826381 2.442015 1.392804 0.000000 6 C 1.396836 2.432558 2.792227 2.409989 1.403335 7 H 1.089512 2.158674 3.395037 3.880967 3.417544 8 H 2.165785 1.088020 2.160309 3.433379 3.914374 9 H 3.417320 3.914374 3.433379 2.160309 1.088020 10 H 2.157843 3.417544 3.880967 3.395037 2.158674 11 S 4.592978 3.731247 2.540343 2.540344 3.731248 12 C 4.244535 3.712478 2.415949 1.495744 2.576012 13 C 3.805799 2.576011 1.495744 2.415949 3.712478 14 O 5.998026 5.036921 3.801638 3.801638 5.036921 15 O 4.491163 3.877173 3.069904 3.069905 3.877174 16 H 4.824630 4.543160 3.363820 2.185655 2.767524 17 H 4.905750 4.255836 2.907636 2.176810 3.276371 18 H 4.106289 2.767524 2.185655 3.363820 4.543161 19 H 4.518883 3.276371 2.176810 2.907636 4.255836 6 7 8 9 10 6 C 0.000000 7 H 2.157843 0.000000 8 H 3.417320 2.486877 0.000000 9 H 2.165785 4.313771 5.002345 0.000000 10 H 1.089512 2.483648 4.313771 2.486877 0.000000 11 S 4.592978 5.558646 4.266962 4.266963 5.558646 12 C 3.805799 5.325243 4.563363 2.859298 4.698742 13 C 4.244536 4.698742 2.859298 4.563363 5.325243 14 O 5.998026 6.960784 5.447354 5.447355 6.960785 15 O 4.491163 5.323006 4.392307 4.392309 5.323007 16 H 4.106289 5.884787 5.470220 2.635969 4.819099 17 H 4.518883 5.989784 5.026172 3.493576 5.421678 18 H 4.824630 4.819099 2.635969 5.470220 5.884787 19 H 4.905750 5.421678 3.493576 5.026172 5.989784 11 12 13 14 15 11 S 0.000000 12 C 1.820840 0.000000 13 C 1.820840 2.528554 0.000000 14 O 1.443049 2.709880 2.709880 0.000000 15 O 1.446422 2.737645 2.737645 2.445476 0.000000 16 H 2.502842 1.099087 3.580675 3.201159 3.078727 17 H 2.443374 1.106374 2.797177 2.884045 3.650935 18 H 2.502842 3.580675 1.099087 3.201159 3.078726 19 H 2.443374 2.797177 1.106374 2.884045 3.650935 16 17 18 19 16 H 0.000000 17 H 1.743303 0.000000 18 H 4.592841 3.876536 0.000000 19 H 3.876536 2.610242 1.743303 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489753 0.7448947 0.6800163 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4489701662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_IRC.chk" B after Tr= 0.000016 0.000000 0.000655 Rot= 1.000000 0.000000 -0.000111 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786736275631E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000774359 0.000102974 -0.003574845 2 6 -0.000612571 -0.000438489 -0.000352596 3 6 -0.002538567 -0.000234782 0.006336904 4 6 -0.002538579 0.000234745 0.006336917 5 6 -0.000612593 0.000438482 -0.000352588 6 6 0.000774350 -0.000102960 -0.003574847 7 1 0.000176507 0.000010831 -0.000526698 8 1 0.000035231 -0.000032884 -0.000197435 9 1 0.000035228 0.000032884 -0.000197434 10 1 0.000176506 -0.000010828 -0.000526698 11 16 0.002434704 0.000000024 -0.010889279 12 6 -0.002094442 0.002683694 0.007924060 13 6 -0.002094423 -0.002683744 0.007924022 14 8 0.002005655 0.000000027 -0.006447801 15 8 0.004187768 0.000000037 -0.006444561 16 1 -0.000166609 -0.000111848 0.001569572 17 1 0.000112042 0.001250446 0.000711872 18 1 -0.000166607 0.000111841 0.001569569 19 1 0.000112043 -0.001250449 0.000711866 ------------------------------------------------------------------- Cartesian Forces: Max 0.010889279 RMS 0.002989097 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 = 0.004198571 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24384 NET REACTION COORDINATE UP TO THIS POINT = 5.12797 # 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 2.913405 -0.698251 0.391250 2 6 0 1.818425 -1.413874 -0.117552 3 6 0 0.698859 -0.712112 -0.555716 4 6 0 0.698860 0.712114 -0.555714 5 6 0 1.818426 1.413874 -0.117549 6 6 0 2.913405 0.698249 0.391252 7 1 0 3.761269 -1.241610 0.807169 8 1 0 1.824453 -2.501840 -0.112838 9 1 0 1.824455 2.501840 -0.112832 10 1 0 3.761270 1.241605 0.807171 11 16 0 -1.621214 0.000000 0.163041 12 6 0 -0.679195 1.269287 -0.724841 13 6 0 -0.679196 -1.269285 -0.724845 14 8 0 -3.012343 0.000001 -0.218457 15 8 0 -1.355914 -0.000003 1.584457 16 1 0 -0.792687 2.295883 -0.346609 17 1 0 -0.988992 1.330263 -1.785087 18 1 0 -0.792688 -2.295881 -0.346617 19 1 0 -0.988992 -1.330257 -1.785091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403559 0.000000 3 C 2.408558 1.392079 0.000000 4 C 2.791072 2.442384 1.424226 0.000000 5 C 2.432884 2.827748 2.442384 1.392079 0.000000 6 C 1.396500 2.432884 2.791072 2.408558 1.403559 7 H 1.089542 2.158571 3.393549 3.879799 3.417797 8 H 2.166299 1.087993 2.160146 3.434036 3.915721 9 H 3.417673 3.915721 3.434036 2.160146 1.087993 10 H 2.157524 3.417797 3.879799 3.393550 2.158571 11 S 4.593735 3.729463 2.531098 2.531098 3.729463 12 C 4.245426 3.715678 2.419418 1.496022 2.574455 13 C 3.805066 2.574455 1.496022 2.419418 3.715678 14 O 5.997815 5.034436 3.793926 3.793926 5.034436 15 O 4.487580 3.869405 3.051153 3.051154 3.869407 16 H 4.821243 4.542320 3.363996 2.185580 2.765559 17 H 4.907139 4.265273 2.920872 2.177684 3.266385 18 H 4.102681 2.765559 2.185580 3.363996 4.542320 19 H 4.512715 3.266385 2.177684 2.920872 4.265272 6 7 8 9 10 6 C 0.000000 7 H 2.157524 0.000000 8 H 3.417673 2.487137 0.000000 9 H 2.166299 4.314054 5.003680 0.000000 10 H 1.089542 2.483215 4.314054 2.487137 0.000000 11 S 4.593736 5.561261 4.267076 4.267077 5.561262 12 C 3.805066 5.326291 4.567735 2.856922 4.697399 13 C 4.245426 4.697399 2.856922 4.567735 5.326291 14 O 5.997815 6.962423 5.446555 5.446556 6.962423 15 O 4.487581 5.322718 4.388022 4.388024 5.322719 16 H 4.102681 5.880780 5.470120 2.635622 4.814689 17 H 4.512715 5.991602 5.039534 3.476279 5.412269 18 H 4.821243 4.814689 2.635621 5.470120 5.880780 19 H 4.907139 5.412269 3.476279 5.039534 5.991602 11 12 13 14 15 11 S 0.000000 12 C 1.812960 0.000000 13 C 1.812960 2.538572 0.000000 14 O 1.442491 2.703903 2.703903 0.000000 15 O 1.445963 2.720644 2.720643 2.448317 0.000000 16 H 2.493447 1.099926 3.586971 3.195993 3.052430 17 H 2.442234 1.106261 2.824489 2.884073 3.641163 18 H 2.493447 3.586971 1.099926 3.195993 3.052430 19 H 2.442234 2.824489 1.106261 2.884073 3.641162 16 17 18 19 16 H 0.000000 17 H 1.743609 0.000000 18 H 4.591764 3.905977 0.000000 19 H 3.905977 2.660520 1.743609 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591623 0.7468209 0.6798692 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6403247524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.801454702222E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001011991 0.000064534 -0.003472886 2 6 -0.000408586 -0.000307209 -0.000058154 3 6 -0.002041932 -0.000176294 0.005484039 4 6 -0.002041942 0.000176261 0.005484049 5 6 -0.000408606 0.000307202 -0.000058146 6 6 0.001011982 -0.000064521 -0.003472886 7 1 0.000203958 0.000012962 -0.000540098 8 1 0.000027838 -0.000021673 -0.000138159 9 1 0.000027835 0.000021672 -0.000138158 10 1 0.000203957 -0.000012959 -0.000540098 11 16 0.000214992 0.000000014 -0.008112318 12 6 -0.001179250 0.002928233 0.006497024 13 6 -0.001179239 -0.002928270 0.006496995 14 8 0.001131742 0.000000024 -0.006446123 15 8 0.003248807 0.000000031 -0.004867142 16 1 -0.000048661 -0.000075105 0.001312268 17 1 0.000136888 0.001106244 0.000628767 18 1 -0.000048660 0.000075099 0.001312266 19 1 0.000136888 -0.001106246 0.000628761 ------------------------------------------------------------------- Cartesian Forces: Max 0.008112318 RMS 0.002477930 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 = 0.005019996 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 5.37196 # 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 2.915810 -0.698115 0.384099 2 6 0 1.817799 -1.414422 -0.117438 3 6 0 0.695076 -0.712391 -0.545079 4 6 0 0.695076 0.712392 -0.545077 5 6 0 1.817800 1.414421 -0.117434 6 6 0 2.915810 0.698112 0.384101 7 1 0 3.766803 -1.241371 0.793774 8 1 0 1.825105 -2.502366 -0.115502 9 1 0 1.825107 2.502365 -0.115496 10 1 0 3.766804 1.241366 0.793777 11 16 0 -1.621631 0.000000 0.157526 12 6 0 -0.681018 1.275102 -0.712292 13 6 0 -0.681019 -1.275099 -0.712296 14 8 0 -3.011067 0.000001 -0.228450 15 8 0 -1.351715 -0.000002 1.577819 16 1 0 -0.793149 2.295853 -0.316113 17 1 0 -0.985987 1.355811 -1.772360 18 1 0 -0.793150 -2.295851 -0.316120 19 1 0 -0.985987 -1.355804 -1.772364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403660 0.000000 3 C 2.407330 1.391485 0.000000 4 C 2.790082 2.442687 1.424783 0.000000 5 C 2.433099 2.828843 2.442687 1.391485 0.000000 6 C 1.396227 2.433099 2.790082 2.407330 1.403660 7 H 1.089564 2.158442 3.392323 3.878817 3.417915 8 H 2.166693 1.087970 2.159980 3.434555 3.916794 9 H 3.417938 3.916794 3.434555 2.159980 1.087970 10 H 2.157224 3.417915 3.878816 3.392323 2.158442 11 S 4.596419 3.729058 2.523546 2.523546 3.729058 12 C 4.246508 3.719069 2.423164 1.496074 2.572423 13 C 3.804230 2.572422 1.496074 2.423164 3.719069 14 O 5.999203 5.032977 3.787248 3.787248 5.032977 15 O 4.485988 3.862679 3.033734 3.033735 3.862680 16 H 4.817729 4.541217 3.364040 2.185082 2.762869 17 H 4.908456 4.274829 2.934220 2.178573 3.256291 18 H 4.098713 2.762869 2.185082 3.364041 4.541218 19 H 4.506319 3.256291 2.178573 2.934220 4.274829 6 7 8 9 10 6 C 0.000000 7 H 2.157224 0.000000 8 H 3.417938 2.487385 0.000000 9 H 2.166693 4.314222 5.004731 0.000000 10 H 1.089564 2.482737 4.314222 2.487385 0.000000 11 S 4.596419 5.566060 4.268063 4.268064 5.566061 12 C 3.804230 5.327662 4.572316 2.853595 4.696009 13 C 4.246508 4.696009 2.853595 4.572316 5.327662 14 O 5.999204 6.966022 5.446389 5.446389 6.966022 15 O 4.485989 5.324936 4.384214 4.384216 5.324936 16 H 4.098713 5.876815 5.469771 2.634038 4.810090 17 H 4.506319 5.993280 5.053013 3.458617 5.402515 18 H 4.817729 4.810090 2.634037 5.469771 5.876815 19 H 4.908456 5.402515 3.458617 5.053012 5.993279 11 12 13 14 15 11 S 0.000000 12 C 1.807546 0.000000 13 C 1.807545 2.550201 0.000000 14 O 1.442050 2.699835 2.699835 0.000000 15 O 1.445713 2.705611 2.705611 2.452765 0.000000 16 H 2.486294 1.100665 3.594612 3.193396 3.028188 17 H 2.442688 1.106012 2.852793 2.884931 3.632586 18 H 2.486294 3.594612 1.100665 3.193396 3.028188 19 H 2.442688 2.852793 1.106012 2.884931 3.632586 16 17 18 19 16 H 0.000000 17 H 1.743995 0.000000 18 H 4.591704 3.936045 0.000000 19 H 3.936045 2.711615 1.743995 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680812 0.7482706 0.6793442 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7793709050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.814007487201E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001255967 0.000041551 -0.003346986 2 6 -0.000196009 -0.000192474 0.000148499 3 6 -0.001563800 -0.000130303 0.004694980 4 6 -0.001563807 0.000130275 0.004694988 5 6 -0.000196026 0.000192468 0.000148507 6 6 0.001255959 -0.000041538 -0.003346986 7 1 0.000221292 0.000012726 -0.000536859 8 1 0.000022540 -0.000012908 -0.000078440 9 1 0.000022537 0.000012908 -0.000078439 10 1 0.000221290 -0.000012724 -0.000536859 11 16 -0.001124882 0.000000010 -0.006076991 12 6 -0.000655029 0.002691220 0.005434627 13 6 -0.000655023 -0.002691249 0.005434606 14 8 0.000557176 0.000000020 -0.006220227 15 8 0.002091578 0.000000025 -0.003620197 16 1 0.000008443 -0.000066994 0.001086827 17 1 0.000144674 0.000937151 0.000556065 18 1 0.000008444 0.000066989 0.001086825 19 1 0.000144674 -0.000937153 0.000556061 ------------------------------------------------------------------- Cartesian Forces: Max 0.006220227 RMS 0.002091488 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 = 0.005773599 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24406 NET REACTION COORDINATE UP TO THIS POINT = 5.61602 # 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 2.919180 -0.697998 0.376076 2 6 0 1.817574 -1.414815 -0.116904 3 6 0 0.691769 -0.712620 -0.534472 4 6 0 0.691769 0.712621 -0.534470 5 6 0 1.817576 1.414814 -0.116900 6 6 0 2.919180 0.697995 0.376078 7 1 0 3.773725 -1.241156 0.778462 8 1 0 1.825753 -2.502740 -0.116989 9 1 0 1.825755 2.502739 -0.116982 10 1 0 3.773726 1.241152 0.778465 11 16 0 -1.623048 0.000000 0.152707 12 6 0 -0.682168 1.281005 -0.699944 13 6 0 -0.682169 -1.281003 -0.699948 14 8 0 -3.010404 0.000001 -0.239554 15 8 0 -1.349047 -0.000002 1.572117 16 1 0 -0.792620 2.295817 -0.286592 17 1 0 -0.982418 1.380655 -1.759434 18 1 0 -0.792621 -2.295816 -0.286600 19 1 0 -0.982418 -1.380649 -1.759439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403706 0.000000 3 C 2.406381 1.391000 0.000000 4 C 2.789319 2.442905 1.425241 0.000000 5 C 2.433215 2.829629 2.442905 1.391000 0.000000 6 C 1.395994 2.433215 2.789319 2.406381 1.403706 7 H 1.089579 2.158324 3.391401 3.878078 3.417949 8 H 2.166976 1.087956 2.159802 3.434932 3.917563 9 H 3.418099 3.917563 3.434932 2.159802 1.087956 10 H 2.156958 3.417949 3.878078 3.391401 2.158324 11 S 4.600970 3.729916 2.517622 2.517622 3.729917 12 C 4.247821 3.722378 2.426855 1.496043 2.570324 13 C 3.803608 2.570324 1.496043 2.426855 3.722378 14 O 6.002180 5.032506 3.781651 3.781651 5.032507 15 O 4.487257 3.857717 3.018356 3.018356 3.857718 16 H 4.814511 4.539901 3.363859 2.184345 2.760087 17 H 4.909549 4.283984 2.947072 2.179383 3.246390 18 H 4.095074 2.760087 2.184345 3.363859 4.539901 19 H 4.499878 3.246390 2.179383 2.947072 4.283984 6 7 8 9 10 6 C 0.000000 7 H 2.156958 0.000000 8 H 3.418099 2.487573 0.000000 9 H 2.166976 4.314297 5.005479 0.000000 10 H 1.089579 2.482307 4.314297 2.487573 0.000000 11 S 4.600971 5.572899 4.269740 4.269740 5.572899 12 C 3.803608 5.329350 4.576706 2.849940 4.694920 13 C 4.247821 4.694920 2.849940 4.576706 5.329350 14 O 6.002180 6.971458 5.446756 5.446757 6.971458 15 O 4.487257 5.330398 4.381339 4.381341 5.330399 16 H 4.095074 5.873332 5.469076 2.632010 4.806057 17 H 4.499878 5.994640 5.065986 3.441302 5.392708 18 H 4.814511 4.806057 2.632009 5.469077 5.873332 19 H 4.909548 5.392708 3.441302 5.065986 5.994640 11 12 13 14 15 11 S 0.000000 12 C 1.803675 0.000000 13 C 1.803675 2.562008 0.000000 14 O 1.441743 2.696963 2.696963 0.000000 15 O 1.445614 2.692205 2.692205 2.458100 0.000000 16 H 2.480599 1.101319 3.602319 3.192421 3.005861 17 H 2.443952 1.105712 2.880466 2.885996 3.624896 18 H 2.480599 3.602319 1.101319 3.192420 3.005860 19 H 2.443952 2.880466 1.105712 2.885996 3.624895 16 17 18 19 16 H 0.000000 17 H 1.744365 0.000000 18 H 4.591634 3.965061 0.000000 19 H 3.965061 2.761305 1.744365 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763357 0.7491895 0.6784529 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8740761174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_IRC.chk" B after Tr= 0.000256 0.000000 0.000565 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824765199108E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001466844 0.000027447 -0.003212299 2 6 0.000008757 -0.000101192 0.000275572 3 6 -0.001137707 -0.000096857 0.004010429 4 6 -0.001137714 0.000096833 0.004010436 5 6 0.000008743 0.000101186 0.000275581 6 6 0.001466836 -0.000027435 -0.003212297 7 1 0.000229439 0.000011554 -0.000522700 8 1 0.000020889 -0.000006580 -0.000027727 9 1 0.000020887 0.000006580 -0.000027726 10 1 0.000229438 -0.000011552 -0.000522700 11 16 -0.001867183 0.000000004 -0.004553377 12 6 -0.000353846 0.002245664 0.004608388 13 6 -0.000353844 -0.002245686 0.004608373 14 8 0.000216780 0.000000018 -0.005855491 15 8 0.000840656 0.000000021 -0.002620211 16 1 0.000029521 -0.000069508 0.000893189 17 1 0.000140991 0.000765889 0.000489687 18 1 0.000029521 0.000069504 0.000893188 19 1 0.000140991 -0.000765890 0.000489684 ------------------------------------------------------------------- Cartesian Forces: Max 0.005855491 RMS 0.001790717 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 = 0.006348788 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 5.86006 # 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 2.923602 -0.697892 0.367174 2 6 0 1.817858 -1.415057 -0.116032 3 6 0 0.689048 -0.712805 -0.523962 4 6 0 0.689048 0.712806 -0.523960 5 6 0 1.817859 1.415057 -0.116028 6 6 0 2.923602 0.697890 0.367176 7 1 0 3.781999 -1.240993 0.761381 8 1 0 1.826502 -2.502973 -0.117245 9 1 0 1.826504 2.502972 -0.117239 10 1 0 3.782000 1.240989 0.761384 11 16 0 -1.625256 0.000000 0.148549 12 6 0 -0.682829 1.286516 -0.687765 13 6 0 -0.682830 -1.286513 -0.687769 14 8 0 -3.010177 0.000001 -0.251556 15 8 0 -1.348611 -0.000002 1.567437 16 1 0 -0.791615 2.295495 -0.258465 17 1 0 -0.978451 1.403895 -1.746435 18 1 0 -0.791616 -2.295494 -0.258473 19 1 0 -0.978452 -1.403889 -1.746440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403739 0.000000 3 C 2.405739 1.390603 0.000000 4 C 2.788803 2.443035 1.425611 0.000000 5 C 2.433250 2.830114 2.443035 1.390603 0.000000 6 C 1.395782 2.433250 2.788803 2.405739 1.403739 7 H 1.089589 2.158241 3.390788 3.877600 3.417937 8 H 2.167165 1.087951 2.159612 3.435179 3.918039 9 H 3.418159 3.918039 3.435179 2.159612 1.087951 10 H 2.156736 3.417937 3.877600 3.390788 2.158241 11 S 4.607272 3.731946 2.513238 2.513238 3.731947 12 C 4.249367 3.725428 2.430260 1.496002 2.568433 13 C 3.803384 2.568433 1.496002 2.430260 3.725428 14 O 6.006630 5.032959 3.777110 3.777110 5.032959 15 O 4.492158 3.855252 3.005676 3.005677 3.855253 16 H 4.811926 4.538484 3.363439 2.183519 2.757682 17 H 4.910283 4.292325 2.958955 2.180047 3.236928 18 H 4.092262 2.757682 2.183519 3.363439 4.538484 19 H 4.493531 3.236928 2.180047 2.958955 4.292325 6 7 8 9 10 6 C 0.000000 7 H 2.156736 0.000000 8 H 3.418159 2.487679 0.000000 9 H 2.167165 4.314303 5.005945 0.000000 10 H 1.089589 2.481982 4.314303 2.487679 0.000000 11 S 4.607273 5.581580 4.272020 4.272021 5.581581 12 C 3.803384 5.331325 4.580662 2.846405 4.694338 13 C 4.249367 4.694338 2.846405 4.580662 5.331325 14 O 6.006631 6.978522 5.447603 5.447604 6.978522 15 O 4.492158 5.339751 4.379995 4.379997 5.339752 16 H 4.092262 5.870671 5.468069 2.630122 4.803127 17 H 4.493531 5.995537 5.077957 3.424913 5.383085 18 H 4.811926 4.803127 2.630121 5.468069 5.870672 19 H 4.910283 5.383085 3.424913 5.077957 5.995537 11 12 13 14 15 11 S 0.000000 12 C 1.800753 0.000000 13 C 1.800753 2.573030 0.000000 14 O 1.441558 2.694799 2.694799 0.000000 15 O 1.445606 2.680360 2.680360 2.463643 0.000000 16 H 2.475867 1.101894 3.609283 3.192390 2.985544 17 H 2.445454 1.105420 2.906280 2.886779 3.617969 18 H 2.475866 3.609283 1.101894 3.192390 2.985544 19 H 2.445454 2.906280 1.105420 2.886779 3.617969 16 17 18 19 16 H 0.000000 17 H 1.744681 0.000000 18 H 4.590989 3.991794 0.000000 19 H 3.991794 2.807784 1.744681 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842580 0.7495397 0.6772100 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9291589837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_IRC.chk" B after Tr= 0.000306 0.000000 0.000527 Rot= 1.000000 0.000000 -0.000138 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834055548930E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.32D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001620751 0.000017975 -0.003076551 2 6 0.000193121 -0.000034999 0.000335496 3 6 -0.000779101 -0.000072847 0.003444985 4 6 -0.000779103 0.000072827 0.003444991 5 6 0.000193108 0.000034995 0.000335504 6 6 0.001620745 -0.000017965 -0.003076549 7 1 0.000230069 0.000010394 -0.000502791 8 1 0.000023141 -0.000002139 0.000008570 9 1 0.000023138 0.000002138 0.000008572 10 1 0.000230068 -0.000010392 -0.000502790 11 16 -0.002234061 0.000000004 -0.003381340 12 6 -0.000164580 0.001767627 0.003940841 13 6 -0.000164579 -0.001767645 0.003940831 14 8 0.000040150 0.000000015 -0.005431577 15 8 -0.000384788 0.000000017 -0.001802324 16 1 0.000033874 -0.000071386 0.000730003 17 1 0.000132087 0.000609170 0.000427064 18 1 0.000033874 0.000071383 0.000730002 19 1 0.000132087 -0.000609171 0.000427062 ------------------------------------------------------------------- Cartesian Forces: Max 0.005431577 RMS 0.001561424 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 = 0.006619054 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24399 NET REACTION COORDINATE UP TO THIS POINT = 6.10405 # 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 2.929036 -0.697795 0.357470 2 6 0 1.818718 -1.415168 -0.114942 3 6 0 0.686980 -0.712951 -0.513621 4 6 0 0.686981 0.712952 -0.513619 5 6 0 1.818719 1.415168 -0.114938 6 6 0 2.929037 0.697792 0.357472 7 1 0 3.791467 -1.240889 0.742795 8 1 0 1.827486 -2.503087 -0.116453 9 1 0 1.827488 2.503086 -0.116446 10 1 0 3.791468 1.240885 0.742798 11 16 0 -1.628061 0.000000 0.145064 12 6 0 -0.683079 1.291355 -0.675850 13 6 0 -0.683079 -1.291353 -0.675854 14 8 0 -3.010213 0.000001 -0.264202 15 8 0 -1.350939 -0.000002 1.563896 16 1 0 -0.790416 2.294814 -0.232210 17 1 0 -0.974201 1.424836 -1.733599 18 1 0 -0.790418 -2.294813 -0.232217 19 1 0 -0.974202 -1.424830 -1.733603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403782 0.000000 3 C 2.405378 1.390282 0.000000 4 C 2.788515 2.443086 1.425903 0.000000 5 C 2.433225 2.830336 2.443086 1.390282 0.000000 6 C 1.395587 2.433225 2.788515 2.405378 1.403782 7 H 1.089593 2.158199 3.390448 3.877358 3.417906 8 H 2.167278 1.087955 2.159417 3.435317 3.918265 9 H 3.418135 3.918265 3.435317 2.159417 1.087955 10 H 2.156559 3.417906 3.877358 3.390448 2.158199 11 S 4.615102 3.735048 2.510295 2.510295 3.735049 12 C 4.251099 3.728119 2.433233 1.495972 2.566893 13 C 3.803610 2.566893 1.495972 2.433233 3.728120 14 O 6.012327 5.034238 3.773559 3.773559 5.034238 15 O 4.501174 3.855893 2.996245 2.996246 3.855894 16 H 4.810172 4.537103 3.362818 2.182700 2.755924 17 H 4.910539 4.299543 2.969512 2.180517 3.228089 18 H 4.090542 2.755924 2.182700 3.362818 4.537103 19 H 4.487363 3.228089 2.180517 2.969512 4.299543 6 7 8 9 10 6 C 0.000000 7 H 2.156559 0.000000 8 H 3.418135 2.487704 0.000000 9 H 2.167278 4.314263 5.006173 0.000000 10 H 1.089593 2.481775 4.314263 2.487704 0.000000 11 S 4.615102 5.591812 4.274885 4.274885 5.591813 12 C 3.803610 5.333514 4.584065 2.843267 4.694324 13 C 4.251099 4.694324 2.843267 4.584065 5.333514 14 O 6.012327 6.986895 5.448909 5.448910 6.986895 15 O 4.501174 5.353349 4.380798 4.380799 5.353349 16 H 4.090542 5.869028 5.466870 2.628726 4.801569 17 H 4.487363 5.995849 5.088535 3.409878 5.373823 18 H 4.810172 4.801569 2.628726 5.466870 5.869028 19 H 4.910538 5.373823 3.409878 5.088535 5.995849 11 12 13 14 15 11 S 0.000000 12 C 1.798469 0.000000 13 C 1.798469 2.582708 0.000000 14 O 1.441473 2.693066 2.693066 0.000000 15 O 1.445641 2.670225 2.670225 2.468832 0.000000 16 H 2.471873 1.102392 3.615098 3.192912 2.967552 17 H 2.446848 1.105170 2.929378 2.886975 3.611864 18 H 2.471873 3.615098 1.102392 3.192912 2.967551 19 H 2.446848 2.929378 1.105170 2.886975 3.611864 16 17 18 19 16 H 0.000000 17 H 1.744938 0.000000 18 H 4.589627 4.015434 0.000000 19 H 4.015434 2.849666 1.744938 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3919126 0.7493125 0.6756459 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9470900389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.842204691206E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.12D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001711052 0.000010841 -0.002943247 2 6 0.000349013 0.000008225 0.000342721 3 6 -0.000491501 -0.000054935 0.002995133 4 6 -0.000491504 0.000054919 0.002995135 5 6 0.000349002 -0.000008231 0.000342729 6 6 0.001711049 -0.000010831 -0.002943245 7 1 0.000225147 0.000009585 -0.000480477 8 1 0.000028331 0.000000926 0.000029659 9 1 0.000028329 -0.000000926 0.000029660 10 1 0.000225146 -0.000009584 -0.000480477 11 16 -0.002376607 0.000000004 -0.002468901 12 6 -0.000031201 0.001343825 0.003400216 13 6 -0.000031200 -0.001343841 0.003400210 14 8 -0.000029049 0.000000012 -0.005011781 15 8 -0.001484435 0.000000013 -0.001138400 16 1 0.000032371 -0.000068453 0.000596873 17 1 0.000121843 0.000476515 0.000368661 18 1 0.000032371 0.000068451 0.000596873 19 1 0.000121842 -0.000476516 0.000368659 ------------------------------------------------------------------- Cartesian Forces: Max 0.005011781 RMS 0.001396961 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 = 0.006470877 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24396 NET REACTION COORDINATE UP TO THIS POINT = 6.34801 # 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 2.935308 -0.697706 0.347141 2 6 0 1.820164 -1.415181 -0.113779 3 6 0 0.685577 -0.713060 -0.503536 4 6 0 0.685578 0.713061 -0.503534 5 6 0 1.820165 1.415180 -0.113775 6 6 0 2.935308 0.697703 0.347142 7 1 0 3.801830 -1.240838 0.723121 8 1 0 1.828819 -2.503111 -0.114963 9 1 0 1.828821 2.503111 -0.114957 10 1 0 3.801831 1.240834 0.723124 11 16 0 -1.631274 0.000000 0.142265 12 6 0 -0.682951 1.295407 -0.664340 13 6 0 -0.682951 -1.295405 -0.664344 14 8 0 -3.010354 0.000001 -0.277210 15 8 0 -1.356235 -0.000002 1.561551 16 1 0 -0.789151 2.293833 -0.208204 17 1 0 -0.969761 1.443078 -1.721184 18 1 0 -0.789153 -2.293832 -0.208211 19 1 0 -0.969761 -1.443072 -1.721188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403839 0.000000 3 C 2.405239 1.390026 0.000000 4 C 2.788404 2.443073 1.426121 0.000000 5 C 2.433161 2.830360 2.443073 1.390026 0.000000 6 C 1.395409 2.433161 2.788404 2.405239 1.403839 7 H 1.089594 2.158193 3.390320 3.877297 3.417868 8 H 2.167336 1.087966 2.159230 3.435368 3.918301 9 H 3.418051 3.918301 3.435368 2.159230 1.087966 10 H 2.156423 3.417868 3.877297 3.390320 2.158193 11 S 4.624115 3.739080 2.508648 2.508648 3.739080 12 C 4.252927 3.730413 2.435706 1.495946 2.565746 13 C 3.804227 2.565746 1.495946 2.435707 3.730414 14 O 6.018928 5.036204 3.770886 3.770886 5.036204 15 O 4.514302 3.859919 2.990324 2.990324 3.859919 16 H 4.809294 4.535881 3.362060 2.181945 2.754901 17 H 4.910243 4.305470 2.978547 2.180766 3.219973 18 H 4.089943 2.754900 2.181945 3.362060 4.535882 19 H 4.481419 3.219973 2.180766 2.978546 4.305470 6 7 8 9 10 6 C 0.000000 7 H 2.156423 0.000000 8 H 3.418051 2.487668 0.000000 9 H 2.167336 4.314196 5.006222 0.000000 10 H 1.089594 2.481671 4.314196 2.487668 0.000000 11 S 4.624115 5.603186 4.278315 4.278315 5.603186 12 C 3.804227 5.335808 4.586888 2.840663 4.694816 13 C 4.252927 4.694816 2.840663 4.586889 5.335808 14 O 6.018928 6.996155 5.450641 5.450642 6.996155 15 O 4.514303 5.371059 4.384156 4.384157 5.371060 16 H 4.089943 5.868421 5.465632 2.627978 4.801385 17 H 4.481419 5.995507 5.097490 3.396424 5.365038 18 H 4.809294 4.801385 2.627978 5.465632 5.868422 19 H 4.910242 5.365038 3.396424 5.097490 5.995507 11 12 13 14 15 11 S 0.000000 12 C 1.796666 0.000000 13 C 1.796666 2.590812 0.000000 14 O 1.441464 2.691608 2.691608 0.000000 15 O 1.445689 2.661952 2.661952 2.473287 0.000000 16 H 2.468536 1.102811 3.619664 3.193770 2.952168 17 H 2.447962 1.104983 2.949315 2.886443 3.606687 18 H 2.468535 3.619664 1.102811 3.193770 2.952168 19 H 2.447962 2.949315 1.104983 2.886443 3.606687 16 17 18 19 16 H 0.000000 17 H 1.745139 0.000000 18 H 4.587665 4.035617 0.000000 19 H 4.035617 2.886150 1.745139 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3992127 0.7485478 0.6738164 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9308628051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_IRC.chk" B after Tr= 0.000378 0.000000 0.000410 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849521082546E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.47D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001744916 0.000005172 -0.002814523 2 6 0.000472611 0.000033231 0.000313199 3 6 -0.000270879 -0.000040954 0.002645917 4 6 -0.000270881 0.000040939 0.002645919 5 6 0.000472604 -0.000033235 0.000313205 6 6 0.001744911 -0.000005163 -0.002814519 7 1 0.000216771 0.000009053 -0.000457504 8 1 0.000034874 0.000002914 0.000038206 9 1 0.000034873 -0.000002915 0.000038207 10 1 0.000216771 -0.000009051 -0.000457504 11 16 -0.002392883 0.000000003 -0.001763588 12 6 0.000068291 0.001003981 0.002974799 13 6 0.000068291 -0.001003994 0.002974796 14 8 -0.000031992 0.000000010 -0.004637509 15 8 -0.002391834 0.000000011 -0.000619078 16 1 0.000029786 -0.000061558 0.000492891 17 1 0.000111991 0.000371281 0.000317097 18 1 0.000029786 0.000061556 0.000492891 19 1 0.000111991 -0.000371282 0.000317095 ------------------------------------------------------------------- Cartesian Forces: Max 0.004637509 RMS 0.001287025 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 = 0.005932344 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.59199 # 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 2.942162 -0.697627 0.336420 2 6 0 1.822142 -1.415128 -0.112681 3 6 0 0.684787 -0.713134 -0.493786 4 6 0 0.684787 0.713135 -0.493784 5 6 0 1.822143 1.415127 -0.112678 6 6 0 2.942162 0.697625 0.336422 7 1 0 3.812721 -1.240824 0.702850 8 1 0 1.830557 -2.503075 -0.113170 9 1 0 1.830559 2.503074 -0.113163 10 1 0 3.812722 1.240820 0.702853 11 16 0 -1.634726 0.000000 0.140123 12 6 0 -0.682485 1.298688 -0.653321 13 6 0 -0.682485 -1.298686 -0.653326 14 8 0 -3.010467 0.000001 -0.290331 15 8 0 -1.364314 -0.000002 1.560339 16 1 0 -0.787860 2.292653 -0.186536 17 1 0 -0.965226 1.458606 -1.709355 18 1 0 -0.787861 -2.292652 -0.186543 19 1 0 -0.965226 -1.458600 -1.709360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403903 0.000000 3 C 2.405250 1.389825 0.000000 4 C 2.788410 2.443014 1.426268 0.000000 5 C 2.433077 2.830255 2.443014 1.389825 0.000000 6 C 1.395252 2.433077 2.788410 2.405250 1.403903 7 H 1.089590 2.158212 3.390335 3.877352 3.417831 8 H 2.167357 1.087980 2.159062 3.435355 3.918211 9 H 3.417935 3.918211 3.435355 2.159062 1.087980 10 H 2.156323 3.417831 3.877352 3.390335 2.158212 11 S 4.633910 3.743853 2.508096 2.508096 3.743853 12 C 4.254754 3.732324 2.437685 1.495914 2.564959 13 C 3.805120 2.564959 1.495914 2.437685 3.732324 14 O 6.026051 5.038676 3.768933 3.768933 5.038676 15 O 4.531047 3.867179 2.987775 2.987775 3.867180 16 H 4.809191 4.534887 3.361227 2.181277 2.754564 17 H 4.909401 4.310119 2.986068 2.180798 3.212583 18 H 4.090314 2.754563 2.181277 3.361227 4.534887 19 H 4.475710 3.212583 2.180798 2.986068 4.310119 6 7 8 9 10 6 C 0.000000 7 H 2.156323 0.000000 8 H 3.417935 2.487597 0.000000 9 H 2.167357 4.314119 5.006149 0.000000 10 H 1.089590 2.481645 4.314119 2.487597 0.000000 11 S 4.633910 5.615247 4.282258 4.282259 5.615247 12 C 3.805120 5.338090 4.589177 2.838610 4.695683 13 C 4.254754 4.695683 2.838610 4.589177 5.338090 14 O 6.026051 7.005852 5.452733 5.452733 7.005852 15 O 4.531048 5.392274 4.390126 4.390127 5.392275 16 H 4.090314 5.868715 5.464476 2.627885 4.802366 17 H 4.475710 5.994534 5.104814 3.384546 5.356768 18 H 4.809192 4.802366 2.627884 5.464476 5.868715 19 H 4.909401 5.356768 3.384547 5.104814 5.994533 11 12 13 14 15 11 S 0.000000 12 C 1.795246 0.000000 13 C 1.795246 2.597374 0.000000 14 O 1.441511 2.690326 2.690326 0.000000 15 O 1.445730 2.655519 2.655518 2.476853 0.000000 16 H 2.465795 1.103158 3.623080 3.194841 2.939411 17 H 2.448741 1.104863 2.966108 2.885164 3.602458 18 H 2.465795 3.623080 1.103158 3.194841 2.939411 19 H 2.448741 2.966108 1.104863 2.885164 3.602458 16 17 18 19 16 H 0.000000 17 H 1.745300 0.000000 18 H 4.585305 4.052450 0.000000 19 H 4.052450 2.917206 1.745300 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060548 0.7473334 0.6717955 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8854915768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_IRC.chk" B after Tr= 0.000400 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856260399011E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.66D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001736456 0.000000903 -0.002692189 2 6 0.000564027 0.000045816 0.000262490 3 6 -0.000108238 -0.000029910 0.002377186 4 6 -0.000108239 0.000029898 0.002377187 5 6 0.000564021 -0.000045819 0.000262497 6 6 0.001736453 -0.000000895 -0.002692187 7 1 0.000206755 0.000008593 -0.000434828 8 1 0.000041293 0.000004035 0.000038318 9 1 0.000041292 -0.000004036 0.000038319 10 1 0.000206755 -0.000008592 -0.000434828 11 16 -0.002343930 0.000000002 -0.001227255 12 6 0.000141811 0.000748363 0.002652560 13 6 0.000141811 -0.000748375 0.002652559 14 8 0.000002335 0.000000009 -0.004326582 15 8 -0.003084441 0.000000009 -0.000233404 16 1 0.000027777 -0.000053516 0.000415100 17 1 0.000103143 0.000292178 0.000274980 18 1 0.000027777 0.000053514 0.000415100 19 1 0.000103142 -0.000292179 0.000274979 ------------------------------------------------------------------- Cartesian Forces: Max 0.004326582 RMS 0.001216245 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 = 0.005222206 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24406 NET REACTION COORDINATE UP TO THIS POINT = 6.83604 # 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 2.949347 -0.697560 0.325521 2 6 0 1.824557 -1.415037 -0.111747 3 6 0 0.684512 -0.713176 -0.484408 4 6 0 0.684513 0.713178 -0.484406 5 6 0 1.824558 1.415036 -0.111743 6 6 0 2.949348 0.697558 0.325523 7 1 0 3.823808 -1.240836 0.682404 8 1 0 1.832691 -2.503002 -0.111391 9 1 0 1.832692 2.503001 -0.111384 10 1 0 3.823809 1.240832 0.682407 11 16 0 -1.638287 0.000000 0.138561 12 6 0 -0.681738 1.301304 -0.642787 13 6 0 -0.681739 -1.301301 -0.642792 14 8 0 -3.010459 0.000001 -0.303410 15 8 0 -1.374722 -0.000002 1.560086 16 1 0 -0.786543 2.291360 -0.166975 17 1 0 -0.960683 1.471740 -1.698128 18 1 0 -0.786544 -2.291359 -0.166983 19 1 0 -0.960684 -1.471734 -1.698132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403969 0.000000 3 C 2.405350 1.389672 0.000000 4 C 2.788483 2.442923 1.426354 0.000000 5 C 2.432985 2.830074 2.442923 1.389672 0.000000 6 C 1.395118 2.432985 2.788483 2.405350 1.403969 7 H 1.089585 2.158246 3.390435 3.877472 3.417796 8 H 2.167356 1.087995 2.158919 3.435297 3.918047 9 H 3.417806 3.918047 3.435297 2.158919 1.087995 10 H 2.156250 3.417796 3.877472 3.390435 2.158246 11 S 4.644129 3.749170 2.508407 2.508408 3.749170 12 C 4.256508 3.733902 2.439232 1.495867 2.564461 13 C 3.806168 2.564461 1.495867 2.439232 3.733902 14 O 6.033361 5.041473 3.767518 3.767518 5.041473 15 O 4.550639 3.877207 2.988146 2.988147 3.877207 16 H 4.809685 4.534123 3.360358 2.180694 2.754785 17 H 4.908091 4.313658 2.992264 2.180643 3.205838 18 H 4.091410 2.754785 2.180694 3.360358 4.534123 19 H 4.470219 3.205838 2.180643 2.992263 4.313658 6 7 8 9 10 6 C 0.000000 7 H 2.156250 0.000000 8 H 3.417806 2.487513 0.000000 9 H 2.167356 4.314042 5.006003 0.000000 10 H 1.089585 2.481668 4.314042 2.487513 0.000000 11 S 4.644129 5.627604 4.286628 4.286629 5.627604 12 C 3.806168 5.340276 4.591021 2.837045 4.696781 13 C 4.256508 4.696781 2.837045 4.591021 5.340276 14 O 6.033361 7.015605 5.455089 5.455089 7.015605 15 O 4.550639 5.416152 4.398447 4.398448 5.416153 16 H 4.091410 5.869684 5.463458 2.628360 4.804207 17 H 4.470219 5.993025 5.110699 3.374048 5.348984 18 H 4.809685 4.804207 2.628359 5.463459 5.869684 19 H 4.908091 5.348984 3.374048 5.110698 5.993025 11 12 13 14 15 11 S 0.000000 12 C 1.794124 0.000000 13 C 1.794124 2.602605 0.000000 14 O 1.441594 2.689146 2.689146 0.000000 15 O 1.445753 2.650712 2.650712 2.479568 0.000000 16 H 2.463565 1.103446 3.625549 3.196051 2.929000 17 H 2.449202 1.104808 2.980151 2.883198 3.599085 18 H 2.463565 3.625549 1.103446 3.196051 2.928999 19 H 2.449202 2.980151 1.104808 2.883198 3.599084 16 17 18 19 16 H 0.000000 17 H 1.745431 0.000000 18 H 4.582719 4.066404 0.000000 19 H 4.066404 2.943474 1.745431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123932 0.7457795 0.6696562 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8173651634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_IRC.chk" B after Tr= 0.000413 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000139 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862604632261E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001699909 -0.000002226 -0.002577707 2 6 0.000626789 0.000051141 0.000203446 3 6 0.000007772 -0.000021216 0.002168722 4 6 0.000007770 0.000021206 0.002168723 5 6 0.000626784 -0.000051144 0.000203450 6 6 0.001699905 0.000002233 -0.002577703 7 1 0.000196262 0.000008092 -0.000413113 8 1 0.000046677 0.000004541 0.000033782 9 1 0.000046676 -0.000004541 0.000033783 10 1 0.000196262 -0.000008091 -0.000413113 11 16 -0.002265333 0.000000002 -0.000826780 12 6 0.000194071 0.000564445 0.002415849 13 6 0.000194071 -0.000564455 0.002415849 14 8 0.000055423 0.000000008 -0.004077844 15 8 -0.003577220 0.000000008 0.000038905 16 1 0.000026674 -0.000046534 0.000358802 17 1 0.000095417 0.000235095 0.000243075 18 1 0.000026674 0.000046533 0.000358802 19 1 0.000095417 -0.000235096 0.000243074 ------------------------------------------------------------------- Cartesian Forces: Max 0.004077844 RMS 0.001169163 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 = 0.004581884 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24415 NET REACTION COORDINATE UP TO THIS POINT = 7.08019 # 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 2.956669 -0.697504 0.314590 2 6 0 1.827304 -1.414926 -0.111024 3 6 0 0.684642 -0.713193 -0.475394 4 6 0 0.684643 0.713194 -0.475392 5 6 0 1.827305 1.414926 -0.111021 6 6 0 2.956670 0.697502 0.314592 7 1 0 3.834851 -1.240863 0.662065 8 1 0 1.835166 -2.502907 -0.109823 9 1 0 1.835167 2.502906 -0.109817 10 1 0 3.834852 1.240859 0.662067 11 16 0 -1.641872 0.000000 0.137477 12 6 0 -0.680773 1.303396 -0.632655 13 6 0 -0.680774 -1.303394 -0.632659 14 8 0 -3.010272 0.000001 -0.316384 15 8 0 -1.386935 -0.000002 1.560578 16 1 0 -0.785186 2.290004 -0.149100 17 1 0 -0.956200 1.482972 -1.687401 18 1 0 -0.785188 -2.290003 -0.149107 19 1 0 -0.956200 -1.482966 -1.687406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404032 0.000000 3 C 2.405500 1.389558 0.000000 4 C 2.788592 2.442813 1.426387 0.000000 5 C 2.432893 2.829852 2.442813 1.389558 0.000000 6 C 1.395006 2.432893 2.788592 2.405500 1.404032 7 H 1.089578 2.158288 3.390585 3.877623 3.417764 8 H 2.167343 1.088010 2.158801 3.435207 3.917841 9 H 3.417677 3.917841 3.435207 2.158801 1.088010 10 H 2.156199 3.417764 3.877623 3.390585 2.158288 11 S 4.654510 3.754858 2.509367 2.509367 3.754858 12 C 4.258152 3.735215 2.440435 1.495804 2.564176 13 C 3.807279 2.564176 1.495804 2.440435 3.735215 14 O 6.040615 5.044436 3.766473 3.766473 5.044437 15 O 4.572296 3.889421 2.990862 2.990862 3.889422 16 H 4.810582 4.533549 3.359473 2.180182 2.755417 17 H 4.906423 4.316327 2.997410 2.180341 3.199611 18 H 4.092989 2.755417 2.180182 3.359473 4.533549 19 H 4.464918 3.199611 2.180341 2.997410 4.316326 6 7 8 9 10 6 C 0.000000 7 H 2.156199 0.000000 8 H 3.417677 2.487430 0.000000 9 H 2.167343 4.313970 5.005813 0.000000 10 H 1.089578 2.481721 4.313970 2.487430 0.000000 11 S 4.654510 5.639985 4.291328 4.291328 5.639985 12 C 3.807279 5.342323 4.592520 2.835866 4.697987 13 C 4.258152 4.697987 2.835866 4.592521 5.342323 14 O 6.040615 7.025156 5.457608 5.457608 7.025156 15 O 4.572296 5.441885 4.408707 4.408708 5.441885 16 H 4.092989 5.871095 5.462580 2.629282 4.806605 17 H 4.464918 5.991113 5.115438 3.364635 5.341610 18 H 4.810582 4.806605 2.629282 5.462581 5.871095 19 H 4.906423 5.341610 3.364635 5.115438 5.991113 11 12 13 14 15 11 S 0.000000 12 C 1.793225 0.000000 13 C 1.793225 2.606790 0.000000 14 O 1.441703 2.688017 2.688017 0.000000 15 O 1.445756 2.647222 2.647221 2.481574 0.000000 16 H 2.461738 1.103686 3.627291 3.197359 2.920484 17 H 2.449395 1.104807 2.992019 2.880643 3.596403 18 H 2.461738 3.627291 1.103686 3.197359 2.920484 19 H 2.449395 2.992019 1.104807 2.880644 3.596403 16 17 18 19 16 H 0.000000 17 H 1.745542 0.000000 18 H 4.580007 4.078105 0.000000 19 H 4.078105 2.965939 1.745542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182447 0.7439904 0.6674562 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7327592299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.868667131953E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.19D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001646343 -0.000004488 -0.002471730 2 6 0.000666052 0.000052789 0.000144618 3 6 0.000088477 -0.000014483 0.002003801 4 6 0.000088476 0.000014474 0.002003801 5 6 0.000666048 -0.000052792 0.000144623 6 6 0.001646341 0.000004495 -0.002471728 7 1 0.000185824 0.000007555 -0.000392812 8 1 0.000050688 0.000004684 0.000027282 9 1 0.000050688 -0.000004685 0.000027283 10 1 0.000185823 -0.000007554 -0.000392812 11 16 -0.002175468 0.000000002 -0.000531934 12 6 0.000229564 0.000436046 0.002244667 13 6 0.000229564 -0.000436056 0.002244668 14 8 0.000116536 0.000000007 -0.003880271 15 8 -0.003905000 0.000000007 0.000222228 16 1 0.000026336 -0.000041415 0.000318934 17 1 0.000088687 0.000195066 0.000220223 18 1 0.000026336 0.000041414 0.000318935 19 1 0.000088687 -0.000195066 0.000220222 ------------------------------------------------------------------- Cartesian Forces: Max 0.003905000 RMS 0.001134386 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 = 0.004115889 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 7.32441 # 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 2.964000 -0.697458 0.303705 2 6 0 1.830292 -1.414804 -0.110527 3 6 0 0.685077 -0.713188 -0.466710 4 6 0 0.685077 0.713189 -0.466708 5 6 0 1.830293 1.414804 -0.110523 6 6 0 2.964000 0.697455 0.303707 7 1 0 3.845709 -1.240898 0.641974 8 1 0 1.837914 -2.502800 -0.108559 9 1 0 1.837916 2.502799 -0.108553 10 1 0 3.845710 1.240894 0.641977 11 16 0 -1.645434 0.000000 0.136770 12 6 0 -0.679645 1.305104 -0.622813 13 6 0 -0.679646 -1.305101 -0.622817 14 8 0 -3.009874 0.000001 -0.329247 15 8 0 -1.400484 -0.000002 1.561608 16 1 0 -0.783775 2.288606 -0.132449 17 1 0 -0.951816 1.492808 -1.677030 18 1 0 -0.783776 -2.288605 -0.132457 19 1 0 -0.951817 -1.492802 -1.677035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404090 0.000000 3 C 2.405676 1.389478 0.000000 4 C 2.788718 2.442690 1.426376 0.000000 5 C 2.432802 2.829608 2.442690 1.389478 0.000000 6 C 1.394913 2.432802 2.788718 2.405676 1.404090 7 H 1.089571 2.158335 3.390760 3.877786 3.417734 8 H 2.167323 1.088024 2.158707 3.435096 3.917611 9 H 3.417552 3.917611 3.435096 2.158707 1.088024 10 H 2.156166 3.417734 3.877786 3.390760 2.158335 11 S 4.664889 3.760784 2.510798 2.510798 3.760785 12 C 4.259676 3.736324 2.441380 1.495727 2.564033 13 C 3.808389 2.564033 1.495727 2.441380 3.736324 14 O 6.047665 5.047447 3.765660 3.765660 5.047447 15 O 4.595376 3.903282 2.995375 2.995375 3.903283 16 H 4.811717 4.533108 3.358574 2.179723 2.756331 17 H 4.904507 4.318364 3.001784 2.179933 3.193769 18 H 4.094851 2.756331 2.179723 3.358574 4.533109 19 H 4.459767 3.193769 2.179933 3.001784 4.318363 6 7 8 9 10 6 C 0.000000 7 H 2.156166 0.000000 8 H 3.417552 2.487355 0.000000 9 H 2.167323 4.313907 5.005598 0.000000 10 H 1.089571 2.481792 4.313907 2.487355 0.000000 11 S 4.664890 5.652231 4.296267 4.296267 5.652231 12 C 3.808389 5.344216 4.593766 2.834969 4.699219 13 C 4.259676 4.699219 2.834969 4.593766 5.344216 14 O 6.047665 7.034353 5.460199 5.460199 7.034354 15 O 4.595376 5.468829 4.420484 4.420485 5.468829 16 H 4.094851 5.872755 5.461812 2.630534 4.809321 17 H 4.459767 5.988921 5.119333 3.356011 5.334559 18 H 4.811717 4.809321 2.630534 5.461812 5.872755 19 H 4.904507 5.334559 3.356011 5.119333 5.988921 11 12 13 14 15 11 S 0.000000 12 C 1.792487 0.000000 13 C 1.792487 2.610205 0.000000 14 O 1.441828 2.686902 2.686902 0.000000 15 O 1.445741 2.644732 2.644732 2.483037 0.000000 16 H 2.460214 1.103891 3.628503 3.198743 2.913398 17 H 2.449377 1.104846 3.002289 2.877602 3.594240 18 H 2.460214 3.628503 1.103891 3.198743 2.913398 19 H 2.449377 3.002289 1.104846 2.877602 3.594240 16 17 18 19 16 H 0.000000 17 H 1.745641 0.000000 18 H 4.577211 4.088157 0.000000 19 H 4.088157 2.985610 1.745641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236606 0.7420498 0.6652355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6368912811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.874512141850E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.96D-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 0.001583278 -0.000006150 -0.002374139 2 6 0.000687093 0.000052799 0.000090664 3 6 0.000143504 -0.000009351 0.001870011 4 6 0.000143503 0.000009343 0.001870012 5 6 0.000687090 -0.000052800 0.000090669 6 6 0.001583275 0.000006156 -0.002374135 7 1 0.000175643 0.000007031 -0.000374137 8 1 0.000053343 0.000004654 0.000020410 9 1 0.000053343 -0.000004654 0.000020410 10 1 0.000175643 -0.000007030 -0.000374136 11 16 -0.002082851 0.000000001 -0.000316894 12 6 0.000252477 0.000348140 0.002120828 13 6 0.000252477 -0.000348149 0.002120829 14 8 0.000179963 0.000000006 -0.003720581 15 8 -0.004106313 0.000000006 0.000339367 16 1 0.000026508 -0.000038042 0.000291022 17 1 0.000082759 0.000167518 0.000204390 18 1 0.000026508 0.000038041 0.000291022 19 1 0.000082759 -0.000167519 0.000204389 ------------------------------------------------------------------- Cartesian Forces: Max 0.004106313 RMS 0.001105171 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 = 0.003814191 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 7.56867 # 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 2.971260 -0.697420 0.292902 2 6 0 1.833445 -1.414676 -0.110246 3 6 0 0.685735 -0.713165 -0.458309 4 6 0 0.685736 0.713166 -0.458307 5 6 0 1.833446 1.414676 -0.110243 6 6 0 2.971261 0.697418 0.292904 7 1 0 3.856309 -1.240939 0.622183 8 1 0 1.840870 -2.502684 -0.107623 9 1 0 1.840872 2.502684 -0.107617 10 1 0 3.856310 1.240935 0.622187 11 16 0 -1.648948 0.000000 0.136353 12 6 0 -0.678399 1.306540 -0.613154 13 6 0 -0.678399 -1.306537 -0.613158 14 8 0 -3.009249 0.000001 -0.342024 15 8 0 -1.415000 -0.000002 1.563010 16 1 0 -0.782295 2.287169 -0.116621 17 1 0 -0.947554 1.501677 -1.666868 18 1 0 -0.782297 -2.287168 -0.116628 19 1 0 -0.947555 -1.501671 -1.666873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404139 0.000000 3 C 2.405866 1.389426 0.000000 4 C 2.788852 2.442560 1.426332 0.000000 5 C 2.432714 2.829352 2.442560 1.389426 0.000000 6 C 1.394839 2.432714 2.788852 2.405866 1.404139 7 H 1.089564 2.158383 3.390951 3.877954 3.417706 8 H 2.167298 1.088037 2.158633 3.434969 3.917368 9 H 3.417435 3.917368 3.434969 2.158633 1.088037 10 H 2.156146 3.417706 3.877954 3.390951 2.158383 11 S 4.675172 3.766853 2.512563 2.512563 3.766854 12 C 4.261080 3.737284 2.442140 1.495638 2.563977 13 C 3.809460 2.563977 1.495638 2.442140 3.737284 14 O 6.054421 5.050418 3.764975 3.764975 5.050418 15 O 4.619399 3.918353 3.001237 3.001237 3.918353 16 H 4.812968 4.532747 3.357658 2.179300 2.757424 17 H 4.902431 4.319970 3.005624 2.179450 3.188199 18 H 4.096853 2.757424 2.179300 3.357658 4.532747 19 H 4.454733 3.188199 2.179450 3.005623 4.319970 6 7 8 9 10 6 C 0.000000 7 H 2.156146 0.000000 8 H 3.417435 2.487290 0.000000 9 H 2.167298 4.313851 5.005368 0.000000 10 H 1.089564 2.481874 4.313851 2.487290 0.000000 11 S 4.675172 5.664258 4.301370 4.301371 5.664258 12 C 3.809460 5.345960 4.594830 2.834264 4.700421 13 C 4.261080 4.700421 2.834264 4.594830 5.345960 14 O 6.054422 7.043118 5.462786 5.462787 7.043119 15 O 4.619399 5.496524 4.433410 4.433411 5.496525 16 H 4.096853 5.874523 5.461114 2.632021 4.812183 17 H 4.454733 5.986552 5.122642 3.347924 5.327745 18 H 4.812968 4.812183 2.632021 5.461115 5.874524 19 H 4.902431 5.327745 3.347925 5.122642 5.986551 11 12 13 14 15 11 S 0.000000 12 C 1.791863 0.000000 13 C 1.791863 2.613077 0.000000 14 O 1.441965 2.685780 2.685780 0.000000 15 O 1.445712 2.642977 2.642977 2.484107 0.000000 16 H 2.458907 1.104071 3.629334 3.200197 2.907340 17 H 2.449202 1.104914 3.011447 2.874165 3.592445 18 H 2.458907 3.629334 1.104071 3.200197 2.907340 19 H 2.449202 3.011447 1.104914 2.874165 3.592445 16 17 18 19 16 H 0.000000 17 H 1.745730 0.000000 18 H 4.574336 4.097060 0.000000 19 H 4.097059 3.003348 1.745730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4287015 0.7400191 0.6630197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5337073487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.880174406844E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001515531 -0.000007377 -0.002284295 2 6 0.000694480 0.000052161 0.000043533 3 6 0.000180263 -0.000005497 0.001758639 4 6 0.000180262 0.000005490 0.001758640 5 6 0.000694477 -0.000052162 0.000043537 6 6 0.001515530 0.000007383 -0.002284293 7 1 0.000165797 0.000006556 -0.000357085 8 1 0.000054822 0.000004552 0.000013982 9 1 0.000054822 -0.000004552 0.000013983 10 1 0.000165797 -0.000006555 -0.000357085 11 16 -0.001991072 0.000000001 -0.000160944 12 6 0.000266303 0.000288646 0.002029778 13 6 0.000266303 -0.000288654 0.002029780 14 8 0.000242700 0.000000005 -0.003587177 15 8 -0.004214862 0.000000005 0.000408857 16 1 0.000026947 -0.000036000 0.000271507 17 1 0.000077476 0.000148785 0.000193569 18 1 0.000026947 0.000035999 0.000271507 19 1 0.000077476 -0.000148785 0.000193568 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214862 RMS 0.001078101 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 = 0.003630572 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.81295 # 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 2.978407 -0.697391 0.282187 2 6 0 1.836708 -1.414544 -0.110162 3 6 0 0.686556 -0.713129 -0.450148 4 6 0 0.686557 0.713130 -0.450145 5 6 0 1.836709 1.414543 -0.110159 6 6 0 2.978408 0.697388 0.282189 7 1 0 3.866618 -1.240983 0.602693 8 1 0 1.843976 -2.502564 -0.107003 9 1 0 1.843978 2.502563 -0.106996 10 1 0 3.866619 1.240979 0.602696 11 16 0 -1.652403 0.000000 0.136157 12 6 0 -0.677067 1.307791 -0.603592 13 6 0 -0.677067 -1.307789 -0.603596 14 8 0 -3.008389 0.000001 -0.354741 15 8 0 -1.430213 -0.000002 1.564654 16 1 0 -0.780742 2.285688 -0.101297 17 1 0 -0.943420 1.509914 -1.656795 18 1 0 -0.780743 -2.285687 -0.101304 19 1 0 -0.943421 -1.509908 -1.656800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404181 0.000000 3 C 2.406064 1.389396 0.000000 4 C 2.788989 2.442424 1.426259 0.000000 5 C 2.432627 2.829087 2.442424 1.389396 0.000000 6 C 1.394779 2.432627 2.788989 2.406064 1.404181 7 H 1.089558 2.158430 3.391150 3.878121 3.417676 8 H 2.167269 1.088049 2.158575 3.434830 3.917115 9 H 3.417323 3.917115 3.434830 2.158575 1.088049 10 H 2.156137 3.417676 3.878121 3.391150 2.158430 11 S 4.685304 3.772997 2.514565 2.514565 3.772997 12 C 4.262376 3.738134 2.442771 1.495539 2.563970 13 C 3.810471 2.563970 1.495539 2.442771 3.738134 14 O 6.060838 5.053288 3.764343 3.764343 5.053288 15 O 4.644029 3.934300 3.008104 3.008104 3.934300 16 H 4.814252 4.532421 3.356719 2.178899 2.758627 17 H 4.900262 4.321301 3.009110 2.178920 3.182813 18 H 4.098898 2.758627 2.178899 3.356720 4.532421 19 H 4.449785 3.182813 2.178920 3.009109 4.321300 6 7 8 9 10 6 C 0.000000 7 H 2.156137 0.000000 8 H 3.417323 2.487235 0.000000 9 H 2.167269 4.313801 5.005128 0.000000 10 H 1.089558 2.481963 4.313801 2.487235 0.000000 11 S 4.685305 5.676027 4.306578 4.306579 5.676028 12 C 3.810471 5.347565 4.595766 2.833682 4.701561 13 C 4.262376 4.701561 2.833682 4.595766 5.347565 14 O 6.060838 7.051414 5.465313 5.465313 7.051414 15 O 4.644029 5.524656 4.447198 4.447199 5.524657 16 H 4.098898 5.876306 5.460452 2.633670 4.815079 17 H 4.449785 5.984078 5.125564 3.340182 5.321100 18 H 4.814252 4.815079 2.633670 5.460452 5.876306 19 H 4.900262 5.321100 3.340182 5.125564 5.984078 11 12 13 14 15 11 S 0.000000 12 C 1.791319 0.000000 13 C 1.791319 2.615580 0.000000 14 O 1.442109 2.684642 2.684642 0.000000 15 O 1.445674 2.641750 2.641750 2.484898 0.000000 16 H 2.457752 1.104233 3.629894 3.201720 2.901997 17 H 2.448912 1.105004 3.019871 2.870414 3.590898 18 H 2.457752 3.629894 1.104233 3.201720 2.901997 19 H 2.448912 3.019871 1.105004 2.870414 3.590898 16 17 18 19 16 H 0.000000 17 H 1.745814 0.000000 18 H 4.571376 4.105192 0.000000 19 H 4.105192 3.019822 1.745814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334235 0.7379414 0.6608246 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4260518161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.885672596755E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001446065 -0.000008339 -0.002201305 2 6 0.000691920 0.000051301 0.000003643 3 6 0.000204189 -0.000002630 0.001663682 4 6 0.000204189 0.000002623 0.001663682 5 6 0.000691918 -0.000051302 0.000003647 6 6 0.001446063 0.000008345 -0.002201302 7 1 0.000156338 0.000006143 -0.000341555 8 1 0.000055350 0.000004438 0.000008333 9 1 0.000055350 -0.000004438 0.000008334 10 1 0.000156338 -0.000006142 -0.000341555 11 16 -0.001901631 0.000000001 -0.000048279 12 6 0.000273660 0.000248652 0.001960723 13 6 0.000273660 -0.000248660 0.001960725 14 8 0.000303262 0.000000005 -0.003471197 15 8 -0.004257089 0.000000005 0.000444668 16 1 0.000027498 -0.000034907 0.000257716 17 1 0.000072711 0.000136085 0.000186161 18 1 0.000027498 0.000034906 0.000257717 19 1 0.000072710 -0.000136086 0.000186161 ------------------------------------------------------------------- Cartesian Forces: Max 0.004257089 RMS 0.001051653 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 = 0.003529153 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.05725 # 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 2.985416 -0.697367 0.271556 2 6 0 1.840039 -1.414409 -0.110253 3 6 0 0.687496 -0.713082 -0.442186 4 6 0 0.687496 0.713083 -0.442184 5 6 0 1.840040 1.414408 -0.110249 6 6 0 2.985416 0.697365 0.271558 7 1 0 3.876628 -1.241029 0.583480 8 1 0 1.847184 -2.502440 -0.106669 9 1 0 1.847186 2.502439 -0.106662 10 1 0 3.876629 1.241025 0.583483 11 16 0 -1.655792 0.000000 0.136128 12 6 0 -0.675673 1.308921 -0.594060 13 6 0 -0.675673 -1.308919 -0.594064 14 8 0 -3.007290 0.000001 -0.367421 15 8 0 -1.445928 -0.000002 1.566444 16 1 0 -0.779111 2.284158 -0.086243 17 1 0 -0.939414 1.517763 -1.646719 18 1 0 -0.779113 -2.284157 -0.086250 19 1 0 -0.939415 -1.517757 -1.646724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404214 0.000000 3 C 2.406265 1.389386 0.000000 4 C 2.789127 2.442285 1.426165 0.000000 5 C 2.432541 2.828817 2.442285 1.389386 0.000000 6 C 1.394731 2.432541 2.789127 2.406265 1.404214 7 H 1.089552 2.158476 3.391354 3.878285 3.417645 8 H 2.167236 1.088061 2.158530 3.434681 3.916856 9 H 3.417218 3.916856 3.434681 2.158530 1.088061 10 H 2.156136 3.417645 3.878285 3.391354 2.158476 11 S 4.695261 3.779165 2.516730 2.516730 3.779165 12 C 4.263573 3.738904 2.443316 1.495433 2.563983 13 C 3.811413 2.563983 1.495433 2.443316 3.738904 14 O 6.066889 5.056015 3.763711 3.763711 5.056015 15 O 4.669032 3.950878 3.015721 3.015721 3.950878 16 H 4.815514 4.532099 3.355753 2.178510 2.759890 17 H 4.898048 4.322467 3.012375 2.178360 3.177544 18 H 4.100927 2.759890 2.178510 3.355753 4.532099 19 H 4.444900 3.177544 2.178360 3.012375 4.322466 6 7 8 9 10 6 C 0.000000 7 H 2.156136 0.000000 8 H 3.417218 2.487188 0.000000 9 H 2.167236 4.313755 5.004879 0.000000 10 H 1.089552 2.482055 4.313755 2.487188 0.000000 11 S 4.695261 5.687525 4.311844 4.311845 5.687526 12 C 3.811413 5.349045 4.596611 2.833171 4.702623 13 C 4.263573 4.702623 2.833171 4.596611 5.349045 14 O 6.066889 7.059228 5.467735 5.467735 7.059228 15 O 4.669032 5.553014 4.461624 4.461625 5.553015 16 H 4.100927 5.878042 5.459795 2.635432 4.817943 17 H 4.444900 5.981553 5.128247 3.332643 5.314570 18 H 4.815514 4.817943 2.635432 5.459796 5.878042 19 H 4.898048 5.314570 3.332643 5.128247 5.981553 11 12 13 14 15 11 S 0.000000 12 C 1.790833 0.000000 13 C 1.790833 2.617840 0.000000 14 O 1.442258 2.683482 2.683482 0.000000 15 O 1.445630 2.640900 2.640900 2.485495 0.000000 16 H 2.456704 1.104384 3.630259 3.203313 2.897137 17 H 2.448539 1.105109 3.027833 2.866411 3.589510 18 H 2.456704 3.630259 1.104384 3.203313 2.897137 19 H 2.448539 3.027833 1.105109 2.866411 3.589510 16 17 18 19 16 H 0.000000 17 H 1.745893 0.000000 18 H 4.568315 4.112828 0.000000 19 H 4.112828 3.035520 1.745893 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378737 0.7358462 0.6586600 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3159311367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.891017090659E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001376734 -0.000009095 -0.002124235 2 6 0.000682222 0.000050383 -0.000029417 3 6 0.000219133 -0.000000528 0.001580993 4 6 0.000219133 0.000000521 0.001580994 5 6 0.000682220 -0.000050384 -0.000029413 6 6 0.001376733 0.000009101 -0.002124233 7 1 0.000147283 0.000005794 -0.000327369 8 1 0.000055141 0.000004325 0.000003560 9 1 0.000055141 -0.000004325 0.000003560 10 1 0.000147283 -0.000005793 -0.000327369 11 16 -0.001815047 0.000000001 0.000032930 12 6 0.000276491 0.000221759 0.001905992 13 6 0.000276490 -0.000221766 0.001905994 14 8 0.000360772 0.000000005 -0.003366429 15 8 -0.004252597 0.000000004 0.000456983 16 1 0.000028041 -0.000034457 0.000247727 17 1 0.000068392 0.000127441 0.000181003 18 1 0.000028041 0.000034456 0.000247727 19 1 0.000068392 -0.000127442 0.000181003 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252597 RMS 0.001025253 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 = 0.003484122 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30155 # 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 2.992274 -0.697349 0.260999 2 6 0 1.843406 -1.414271 -0.110495 3 6 0 0.688522 -0.713026 -0.434390 4 6 0 0.688522 0.713027 -0.434388 5 6 0 1.843406 1.414271 -0.110491 6 6 0 2.992275 0.697346 0.261001 7 1 0 3.886339 -1.241076 0.564511 8 1 0 1.850459 -2.502313 -0.106585 9 1 0 1.850460 2.502313 -0.106579 10 1 0 3.886340 1.241072 0.564514 11 16 0 -1.659114 0.000000 0.136226 12 6 0 -0.674233 1.309973 -0.584513 13 6 0 -0.674234 -1.309971 -0.584517 14 8 0 -3.005953 0.000001 -0.380081 15 8 0 -1.462006 -0.000002 1.568308 16 1 0 -0.777405 2.282570 -0.071296 17 1 0 -0.935532 1.525396 -1.636575 18 1 0 -0.777406 -2.282569 -0.071303 19 1 0 -0.935532 -1.525390 -1.636580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404238 0.000000 3 C 2.406468 1.389392 0.000000 4 C 2.789265 2.442143 1.426054 0.000000 5 C 2.432455 2.828542 2.442143 1.389392 0.000000 6 C 1.394695 2.432455 2.789265 2.406468 1.404238 7 H 1.089546 2.158520 3.391560 3.878448 3.417612 8 H 2.167201 1.088072 2.158495 3.434526 3.916592 9 H 3.417116 3.916592 3.434526 2.158495 1.088072 10 H 2.156143 3.417612 3.878448 3.391560 2.158520 11 S 4.705027 3.785324 2.519008 2.519008 3.785324 12 C 4.264682 3.739613 2.443802 1.495321 2.563998 13 C 3.812281 2.563998 1.495321 2.443802 3.739613 14 O 6.072562 5.058569 3.763044 3.763044 5.058569 15 O 4.694247 3.967907 3.023900 3.023901 3.967907 16 H 4.816723 4.531757 3.354754 2.178128 2.761183 17 H 4.895819 4.323547 3.015515 2.177785 3.172346 18 H 4.102907 2.761183 2.178128 3.354754 4.531757 19 H 4.440059 3.172346 2.177785 3.015515 4.323547 6 7 8 9 10 6 C 0.000000 7 H 2.156143 0.000000 8 H 3.417116 2.487147 0.000000 9 H 2.167201 4.313714 5.004626 0.000000 10 H 1.089546 2.482149 4.313714 2.487147 0.000000 11 S 4.705027 5.698750 4.317132 4.317133 5.698750 12 C 3.812281 5.350414 4.597392 2.832697 4.703599 13 C 4.264682 4.703599 2.832697 4.597392 5.350414 14 O 6.072562 7.066556 5.470019 5.470020 7.066557 15 O 4.694248 5.581458 4.476522 4.476523 5.581458 16 H 4.102906 5.879698 5.459123 2.637273 4.820736 17 H 4.440059 5.979012 5.130795 3.325208 5.308115 18 H 4.816723 4.820736 2.637273 5.459123 5.879698 19 H 4.895819 5.308115 3.325208 5.130794 5.979012 11 12 13 14 15 11 S 0.000000 12 C 1.790387 0.000000 13 C 1.790387 2.619945 0.000000 14 O 1.442410 2.682300 2.682300 0.000000 15 O 1.445584 2.640315 2.640314 2.485959 0.000000 16 H 2.455728 1.104527 3.630481 3.204979 2.892597 17 H 2.448107 1.105223 3.035525 2.862211 3.588216 18 H 2.455728 3.630481 1.104527 3.204979 2.892597 19 H 2.448107 3.035525 1.105223 2.862211 3.588216 16 17 18 19 16 H 0.000000 17 H 1.745971 0.000000 18 H 4.565139 4.120155 0.000000 19 H 4.120155 3.050786 1.745971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420897 0.7337537 0.6565316 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2047466702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.896214097245E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.19D-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= 40 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001308650 -0.000009690 -0.002052197 2 6 0.000667503 0.000049459 -0.000056392 3 6 0.000227806 0.000000982 0.001507666 4 6 0.000227806 -0.000000987 0.001507666 5 6 0.000667501 -0.000049459 -0.000056388 6 6 0.001308649 0.000009695 -0.002052194 7 1 0.000138643 0.000005504 -0.000314345 8 1 0.000054380 0.000004221 -0.000000374 9 1 0.000054380 -0.000004221 -0.000000373 10 1 0.000138643 -0.000005503 -0.000314344 11 16 -0.001731513 0.000000001 0.000091301 12 6 0.000276165 0.000203531 0.001860311 13 6 0.000276165 -0.000203538 0.001860312 14 8 0.000414787 0.000000004 -0.003268674 15 8 -0.004215519 0.000000004 0.000453070 16 1 0.000028511 -0.000034438 0.000240191 17 1 0.000064466 0.000121457 0.000177287 18 1 0.000028511 0.000034438 0.000240191 19 1 0.000064466 -0.000121457 0.000177287 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215519 RMS 0.000998756 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 = 0.003479778 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.54586 # 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 2.998976 -0.697335 0.250506 2 6 0 1.846785 -1.414132 -0.110869 3 6 0 0.689610 -0.712964 -0.426735 4 6 0 0.689611 0.712965 -0.426733 5 6 0 1.846786 1.414132 -0.110865 6 6 0 2.998976 0.697332 0.250508 7 1 0 3.895761 -1.241124 0.545754 8 1 0 1.853769 -2.502185 -0.106719 9 1 0 1.853771 2.502184 -0.106712 10 1 0 3.895762 1.241120 0.545757 11 16 0 -1.662369 0.000000 0.136421 12 6 0 -0.672761 1.310978 -0.574919 13 6 0 -0.672762 -1.310976 -0.574924 14 8 0 -3.004378 0.000001 -0.392731 15 8 0 -1.478348 -0.000002 1.570196 16 1 0 -0.775627 2.280918 -0.056344 17 1 0 -0.931765 1.532932 -1.626319 18 1 0 -0.775628 -2.280917 -0.056351 19 1 0 -0.931766 -1.532926 -1.626324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404255 0.000000 3 C 2.406672 1.389411 0.000000 4 C 2.789402 2.442000 1.425928 0.000000 5 C 2.432369 2.828264 2.442000 1.389411 0.000000 6 C 1.394667 2.432369 2.789402 2.406672 1.404255 7 H 1.089541 2.158561 3.391768 3.878607 3.417576 8 H 2.167162 1.088083 2.158469 3.434364 3.916324 9 H 3.417019 3.916324 3.434364 2.158469 1.088083 10 H 2.156155 3.417576 3.878607 3.391768 2.158561 11 S 4.714597 3.791449 2.521362 2.521362 3.791449 12 C 4.265712 3.740279 2.444249 1.495205 2.564002 13 C 3.813076 2.564002 1.495205 2.444249 3.740279 14 O 6.077853 5.060930 3.762317 3.762317 5.060930 15 O 4.719564 3.985255 3.032506 3.032506 3.985255 16 H 4.817860 4.531381 3.353720 2.177748 2.762488 17 H 4.893596 4.324594 3.018593 2.177203 3.167185 18 H 4.104818 2.762488 2.177748 3.353720 4.531381 19 H 4.435249 3.167185 2.177202 3.018593 4.324594 6 7 8 9 10 6 C 0.000000 7 H 2.156155 0.000000 8 H 3.417019 2.487111 0.000000 9 H 2.167162 4.313674 5.004368 0.000000 10 H 1.089541 2.482244 4.313674 2.487111 0.000000 11 S 4.714597 5.709706 4.322415 4.322415 5.709706 12 C 3.813076 5.351684 4.598128 2.832235 4.704487 13 C 4.265712 4.704487 2.832235 4.598128 5.351684 14 O 6.077853 7.073405 5.472142 5.472142 7.073405 15 O 4.719565 5.609894 4.491767 4.491767 5.609894 16 H 4.104818 5.881255 5.458418 2.639172 4.823440 17 H 4.435249 5.976478 5.133279 3.317810 5.301705 18 H 4.817860 4.823440 2.639171 5.458419 5.881255 19 H 4.893596 5.301705 3.317811 5.133278 5.976478 11 12 13 14 15 11 S 0.000000 12 C 1.789969 0.000000 13 C 1.789969 2.621954 0.000000 14 O 1.442564 2.681098 2.681099 0.000000 15 O 1.445536 2.639916 2.639916 2.486332 0.000000 16 H 2.454803 1.104665 3.630593 3.206723 2.888260 17 H 2.447634 1.105345 3.043078 2.857856 3.586969 18 H 2.454803 3.630593 1.104665 3.206723 2.888260 19 H 2.447634 3.043078 1.105345 2.857856 3.586969 16 17 18 19 16 H 0.000000 17 H 1.746048 0.000000 18 H 4.561836 4.127302 0.000000 19 H 4.127302 3.065858 1.746048 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4461010 0.7316773 0.6544430 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0934728878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.901267741028E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001242447 -0.000010175 -0.001984402 2 6 0.000649357 0.000048543 -0.000078121 3 6 0.000232095 0.000002048 0.001441616 4 6 0.000232094 -0.000002053 0.001441617 5 6 0.000649355 -0.000048544 -0.000078118 6 6 0.001242446 0.000010180 -0.001984400 7 1 0.000130412 0.000005263 -0.000302308 8 1 0.000053217 0.000004125 -0.000003555 9 1 0.000053217 -0.000004125 -0.000003554 10 1 0.000130412 -0.000005263 -0.000302308 11 16 -0.001651084 0.000000001 0.000133088 12 6 0.000273645 0.000190939 0.001820137 13 6 0.000273645 -0.000190946 0.001820139 14 8 0.000465098 0.000000004 -0.003175206 15 8 -0.004155872 0.000000004 0.000438066 16 1 0.000028872 -0.000034706 0.000234186 17 1 0.000060887 0.000117175 0.000174469 18 1 0.000028872 0.000034706 0.000234186 19 1 0.000060887 -0.000117176 0.000174469 ------------------------------------------------------------------- Cartesian Forces: Max 0.004155872 RMS 0.000972188 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 = 0.003506605 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.79017 # 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 3.005520 -0.697325 0.240065 2 6 0 1.850161 -1.413992 -0.111355 3 6 0 0.690745 -0.712896 -0.419198 4 6 0 0.690746 0.712897 -0.419196 5 6 0 1.850162 1.413991 -0.111352 6 6 0 3.005520 0.697322 0.240067 7 1 0 3.904901 -1.241171 0.527178 8 1 0 1.857094 -2.502054 -0.107037 9 1 0 1.857096 2.502054 -0.107030 10 1 0 3.904902 1.241167 0.527181 11 16 0 -1.665556 0.000000 0.136690 12 6 0 -0.671265 1.311955 -0.565259 13 6 0 -0.671266 -1.311953 -0.565263 14 8 0 -3.002568 0.000001 -0.405375 15 8 0 -1.494885 -0.000002 1.572069 16 1 0 -0.773780 2.279197 -0.041313 17 1 0 -0.928106 1.540449 -1.615921 18 1 0 -0.773782 -2.279196 -0.041321 19 1 0 -0.928106 -1.540443 -1.615926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404265 0.000000 3 C 2.406876 1.389442 0.000000 4 C 2.789539 2.441857 1.425792 0.000000 5 C 2.432282 2.827983 2.441857 1.389442 0.000000 6 C 1.394647 2.432282 2.789539 2.406876 1.404265 7 H 1.089537 2.158599 3.391976 3.878763 3.417537 8 H 2.167120 1.088093 2.158449 3.434199 3.916054 9 H 3.416925 3.916054 3.434199 2.158449 1.088093 10 H 2.156172 3.417537 3.878763 3.391976 2.158599 11 S 4.723970 3.797521 2.523764 2.523765 3.797521 12 C 4.266673 3.740910 2.444673 1.495085 2.563989 13 C 3.813800 2.563989 1.495085 2.444673 3.740910 14 O 6.082760 5.063082 3.761512 3.761512 5.063082 15 O 4.744906 4.002826 3.041437 3.041437 4.002827 16 H 4.818917 4.530962 3.352648 2.177367 2.763795 17 H 4.891393 4.325645 3.021653 2.176619 3.162039 18 H 4.106655 2.763794 2.177367 3.352648 4.530962 19 H 4.430459 3.162039 2.176619 3.021653 4.325645 6 7 8 9 10 6 C 0.000000 7 H 2.156172 0.000000 8 H 3.416925 2.487080 0.000000 9 H 2.167120 4.313636 5.004108 0.000000 10 H 1.089537 2.482339 4.313636 2.487080 0.000000 11 S 4.723970 5.720400 4.327672 4.327672 5.720400 12 C 3.813800 5.352866 4.598830 2.831769 4.705289 13 C 4.266673 4.705289 2.831769 4.598830 5.352866 14 O 6.082760 7.079781 5.474085 5.474085 7.079781 15 O 4.744906 5.638261 4.507263 4.507264 5.638262 16 H 4.106655 5.882706 5.457671 2.641116 4.826050 17 H 4.430459 5.973963 5.135747 3.310405 5.295321 18 H 4.818917 4.826050 2.641116 5.457672 5.882706 19 H 4.891393 5.295321 3.310405 5.135747 5.973963 11 12 13 14 15 11 S 0.000000 12 C 1.789573 0.000000 13 C 1.789573 2.623909 0.000000 14 O 1.442718 2.679880 2.679880 0.000000 15 O 1.445489 2.639650 2.639650 2.486642 0.000000 16 H 2.453912 1.104800 3.630618 3.208546 2.884049 17 H 2.447133 1.105471 3.050581 2.853382 3.585736 18 H 2.453912 3.630618 1.104800 3.208546 2.884049 19 H 2.447133 3.050581 1.105471 2.853383 3.585736 16 17 18 19 16 H 0.000000 17 H 1.746125 0.000000 18 H 4.558393 4.134352 0.000000 19 H 4.134352 3.080892 1.746125 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499308 0.7296261 0.6523962 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9827854410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.906181098008E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001178477 -0.000010557 -0.001920169 2 6 0.000628920 0.000047636 -0.000095433 3 6 0.000233328 0.000002761 0.001381331 4 6 0.000233328 -0.000002766 0.001381330 5 6 0.000628918 -0.000047636 -0.000095430 6 6 0.001178476 0.000010562 -0.001920166 7 1 0.000122577 0.000005065 -0.000291108 8 1 0.000051769 0.000004035 -0.000006091 9 1 0.000051769 -0.000004035 -0.000006091 10 1 0.000122577 -0.000005064 -0.000291107 11 16 -0.001573735 0.000000001 0.000162801 12 6 0.000269607 0.000181943 0.001783149 13 6 0.000269607 -0.000181949 0.001783150 14 8 0.000511640 0.000000004 -0.003084315 15 8 -0.004080709 0.000000004 0.000415590 16 1 0.000029112 -0.000035160 0.000229095 17 1 0.000057614 0.000113949 0.000172184 18 1 0.000029112 0.000035159 0.000229096 19 1 0.000057614 -0.000113950 0.000172184 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080709 RMS 0.000945632 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 = 0.003556245 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.03448 # 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 3.011905 -0.697318 0.229668 2 6 0 1.853521 -1.413850 -0.111940 3 6 0 0.691914 -0.712823 -0.411761 4 6 0 0.691915 0.712824 -0.411759 5 6 0 1.853522 1.413849 -0.111936 6 6 0 3.011906 0.697316 0.229670 7 1 0 3.913772 -1.241218 0.508757 8 1 0 1.860416 -2.501923 -0.107511 9 1 0 1.860418 2.501922 -0.107504 10 1 0 3.913772 1.241215 0.508760 11 16 0 -1.668676 0.000000 0.137018 12 6 0 -0.669751 1.312918 -0.555519 13 6 0 -0.669752 -1.312916 -0.555524 14 8 0 -3.000524 0.000002 -0.418015 15 8 0 -1.511565 -0.000002 1.573898 16 1 0 -0.771871 2.277400 -0.026157 17 1 0 -0.924546 1.547999 -1.605362 18 1 0 -0.771873 -2.277400 -0.026165 19 1 0 -0.924547 -1.547993 -1.605367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404268 0.000000 3 C 2.407079 1.389482 0.000000 4 C 2.789675 2.441713 1.425648 0.000000 5 C 2.432195 2.827699 2.441713 1.389482 0.000000 6 C 1.394633 2.432195 2.789675 2.407079 1.404268 7 H 1.089532 2.158634 3.392185 3.878916 3.417495 8 H 2.167076 1.088104 2.158435 3.434030 3.915781 9 H 3.416833 3.915781 3.434030 2.158435 1.088104 10 H 2.156192 3.417495 3.878916 3.392185 2.158634 11 S 4.733147 3.803528 2.526196 2.526196 3.803528 12 C 4.267571 3.741514 2.445082 1.494963 2.563953 13 C 3.814457 2.563953 1.494963 2.445082 3.741514 14 O 6.087286 5.065018 3.760620 3.760620 5.065018 15 O 4.770219 4.020550 3.050620 3.050620 4.020550 16 H 4.819892 4.530494 3.351537 2.176984 2.765098 17 H 4.889216 4.326721 3.024722 2.176040 3.156894 18 H 4.108417 2.765098 2.176984 3.351537 4.530494 19 H 4.425682 3.156894 2.176040 3.024722 4.326721 6 7 8 9 10 6 C 0.000000 7 H 2.156192 0.000000 8 H 3.416833 2.487053 0.000000 9 H 2.167076 4.313600 5.003845 0.000000 10 H 1.089532 2.482433 4.313600 2.487053 0.000000 11 S 4.733147 5.730841 4.332887 4.332887 5.730841 12 C 3.814457 5.353968 4.599507 2.831289 4.706009 13 C 4.267571 4.706009 2.831289 4.599507 5.353968 14 O 6.087286 7.085691 5.475836 5.475836 7.085691 15 O 4.770219 5.666518 4.522942 4.522943 5.666518 16 H 4.108417 5.884051 5.456875 2.643099 4.828569 17 H 4.425682 5.971478 5.138233 3.302964 5.288946 18 H 4.819893 4.828569 2.643099 5.456875 5.884052 19 H 4.889216 5.288946 3.302964 5.138232 5.971478 11 12 13 14 15 11 S 0.000000 12 C 1.789194 0.000000 13 C 1.789194 2.625834 0.000000 14 O 1.442872 2.678649 2.678649 0.000000 15 O 1.445444 2.639476 2.639475 2.486909 0.000000 16 H 2.453047 1.104934 3.630569 3.210450 2.879911 17 H 2.446613 1.105601 3.058090 2.848819 3.584493 18 H 2.453046 3.630569 1.104934 3.210450 2.879911 19 H 2.446613 3.058090 1.105601 2.848819 3.584493 16 17 18 19 16 H 0.000000 17 H 1.746202 0.000000 18 H 4.554800 4.141358 0.000000 19 H 4.141358 3.095992 1.746202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535972 0.7276061 0.6503923 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8731512432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.910956707635E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001116893 -0.000010868 -0.001858930 2 6 0.000607040 0.000046737 -0.000109066 3 6 0.000232424 0.000003210 0.001325673 4 6 0.000232424 -0.000003215 0.001325674 5 6 0.000607038 -0.000046737 -0.000109063 6 6 0.001116892 0.000010872 -0.001858929 7 1 0.000115119 0.000004901 -0.000280609 8 1 0.000050127 0.000003951 -0.000008088 9 1 0.000050127 -0.000003951 -0.000008087 10 1 0.000115119 -0.000004900 -0.000280609 11 16 -0.001499403 0.000000001 0.000183687 12 6 0.000264516 0.000175183 0.001747857 13 6 0.000264516 -0.000175189 0.001747858 14 8 0.000554454 0.000000004 -0.002994973 15 8 -0.003994967 0.000000003 0.000388182 16 1 0.000029229 -0.000035729 0.000224516 17 1 0.000054611 0.000111351 0.000170196 18 1 0.000029229 0.000035728 0.000224516 19 1 0.000054611 -0.000111352 0.000170196 ------------------------------------------------------------------- Cartesian Forces: Max 0.003994967 RMS 0.000919176 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 = 0.003628249 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.27879 # 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 3.018135 -0.697314 0.219307 2 6 0 1.856854 -1.413708 -0.112608 3 6 0 0.693109 -0.712748 -0.404411 4 6 0 0.693110 0.712748 -0.404409 5 6 0 1.856855 1.413707 -0.112604 6 6 0 3.018135 0.697312 0.219309 7 1 0 3.922381 -1.241265 0.490467 8 1 0 1.863722 -2.501791 -0.108118 9 1 0 1.863723 2.501790 -0.108111 10 1 0 3.922382 1.241261 0.490470 11 16 0 -1.671731 0.000000 0.137392 12 6 0 -0.668223 1.313875 -0.545694 13 6 0 -0.668224 -1.313873 -0.545698 14 8 0 -2.998250 0.000002 -0.430650 15 8 0 -1.528353 -0.000002 1.575664 16 1 0 -0.769906 2.275526 -0.010848 17 1 0 -0.921078 1.555614 -1.594631 18 1 0 -0.769907 -2.275525 -0.010855 19 1 0 -0.921079 -1.555608 -1.594636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404265 0.000000 3 C 2.407282 1.389531 0.000000 4 C 2.789810 2.441570 1.425496 0.000000 5 C 2.432107 2.827415 2.441570 1.389531 0.000000 6 C 1.394625 2.432107 2.789810 2.407282 1.404265 7 H 1.089528 2.158666 3.392393 3.879067 3.417451 8 H 2.167029 1.088114 2.158425 3.433858 3.915507 9 H 3.416743 3.915507 3.433858 2.158425 1.088114 10 H 2.156216 3.417451 3.879067 3.392393 2.158666 11 S 4.742130 3.809460 2.528642 2.528642 3.809460 12 C 4.268412 3.742096 2.445483 1.494838 2.563894 13 C 3.815052 2.563894 1.494838 2.445483 3.742096 14 O 6.091435 5.066730 3.759632 3.759632 5.066730 15 O 4.795466 4.038372 3.059999 3.060000 4.038372 16 H 4.820788 4.529974 3.350385 2.176598 2.766398 17 H 4.887070 4.327837 3.027819 2.175466 3.151738 18 H 4.110108 2.766398 2.176598 3.350385 4.529974 19 H 4.420912 3.151738 2.175466 3.027819 4.327837 6 7 8 9 10 6 C 0.000000 7 H 2.156216 0.000000 8 H 3.416743 2.487028 0.000000 9 H 2.167029 4.313563 5.003581 0.000000 10 H 1.089528 2.482526 4.313563 2.487028 0.000000 11 S 4.742130 5.741036 4.338048 4.338048 5.741036 12 C 3.815052 5.354999 4.600165 2.830790 4.706651 13 C 4.268412 4.706651 2.830790 4.600166 5.354999 14 O 6.091435 7.091144 5.477386 5.477386 7.091144 15 O 4.795466 5.694636 4.538748 4.538749 5.694637 16 H 4.110108 5.885294 5.456025 2.645119 4.831002 17 H 4.420912 5.969025 5.140755 3.295468 5.282572 18 H 4.820788 4.831002 2.645119 5.456025 5.885294 19 H 4.887070 5.282572 3.295468 5.140755 5.969025 11 12 13 14 15 11 S 0.000000 12 C 1.788827 0.000000 13 C 1.788827 2.627748 0.000000 14 O 1.443025 2.677410 2.677410 0.000000 15 O 1.445401 2.639366 2.639366 2.487145 0.000000 16 H 2.452199 1.105066 3.630453 3.212439 2.875811 17 H 2.446082 1.105732 3.065640 2.844191 3.583224 18 H 2.452199 3.630453 1.105066 3.212439 2.875811 19 H 2.446082 3.065640 1.105732 2.844191 3.583224 16 17 18 19 16 H 0.000000 17 H 1.746281 0.000000 18 H 4.551051 4.148352 0.000000 19 H 4.148352 3.111222 1.746281 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571148 0.7256209 0.6484315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7648922003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.915596827222E-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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001057735 -0.000011113 -0.001800217 2 6 0.000584317 0.000045844 -0.000119674 3 6 0.000230022 0.000003452 0.001273789 4 6 0.000230022 -0.000003457 0.001273789 5 6 0.000584316 -0.000045844 -0.000119672 6 6 0.001057733 0.000011118 -0.001800214 7 1 0.000108019 0.000004764 -0.000270702 8 1 0.000048356 0.000003871 -0.000009640 9 1 0.000048356 -0.000003871 -0.000009639 10 1 0.000108019 -0.000004763 -0.000270701 11 16 -0.001427992 0.000000001 0.000198080 12 6 0.000258704 0.000169774 0.001713340 13 6 0.000258703 -0.000169780 0.001713341 14 8 0.000593632 0.000000004 -0.002906608 15 8 -0.003902095 0.000000003 0.000357642 16 1 0.000029231 -0.000036366 0.000220190 17 1 0.000051845 0.000109103 0.000168352 18 1 0.000029232 0.000036365 0.000220191 19 1 0.000051845 -0.000109104 0.000168352 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902095 RMS 0.000892896 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 = 0.003717468 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.52310 # 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 3.024210 -0.697312 0.208975 2 6 0 1.860154 -1.413565 -0.113349 3 6 0 0.694323 -0.712669 -0.397136 4 6 0 0.694324 0.712670 -0.397134 5 6 0 1.860155 1.413565 -0.113345 6 6 0 3.024210 0.697310 0.208977 7 1 0 3.930738 -1.241311 0.472289 8 1 0 1.867001 -2.501658 -0.108838 9 1 0 1.867003 2.501658 -0.108831 10 1 0 3.930739 1.241308 0.472293 11 16 0 -1.674721 0.000000 0.137801 12 6 0 -0.666686 1.314831 -0.535779 13 6 0 -0.666686 -1.314829 -0.535783 14 8 0 -2.995748 0.000002 -0.443276 15 8 0 -1.545220 -0.000002 1.577349 16 1 0 -0.767888 2.273569 0.004631 17 1 0 -0.917695 1.563313 -1.583723 18 1 0 -0.767889 -2.273568 0.004624 19 1 0 -0.917696 -1.563308 -1.583728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404257 0.000000 3 C 2.407484 1.389587 0.000000 4 C 2.789944 2.441428 1.425339 0.000000 5 C 2.432019 2.827130 2.441428 1.389587 0.000000 6 C 1.394622 2.432019 2.789944 2.407484 1.404257 7 H 1.089524 2.158695 3.392602 3.879216 3.417404 8 H 2.166980 1.088124 2.158419 3.433685 3.915231 9 H 3.416656 3.915231 3.433685 2.158419 1.088124 10 H 2.156242 3.417404 3.879216 3.392602 2.158695 11 S 4.750923 3.815310 2.531092 2.531092 3.815310 12 C 4.269202 3.742661 2.445878 1.494713 2.563810 13 C 3.815587 2.563810 1.494713 2.445878 3.742661 14 O 6.095208 5.068215 3.758544 3.758544 5.068215 15 O 4.820620 4.056253 3.069534 3.069534 4.056254 16 H 4.821607 4.529402 3.349193 2.176209 2.767695 17 H 4.884957 4.329001 3.030955 2.174900 3.146567 18 H 4.111734 2.767695 2.176209 3.349193 4.529402 19 H 4.416147 3.146567 2.174900 3.030954 4.329001 6 7 8 9 10 6 C 0.000000 7 H 2.156242 0.000000 8 H 3.416656 2.487005 0.000000 9 H 2.166980 4.313528 5.003316 0.000000 10 H 1.089524 2.482619 4.313528 2.487005 0.000000 11 S 4.750923 5.750993 4.343147 4.343147 5.750993 12 C 3.815587 5.355966 4.600808 2.830268 4.707221 13 C 4.269202 4.707221 2.830268 4.600808 5.355966 14 O 6.095208 7.096149 5.478729 5.478729 7.096149 15 O 4.820620 5.722598 4.554642 4.554642 5.722598 16 H 4.111734 5.886440 5.455118 2.647177 4.833360 17 H 4.416147 5.966608 5.143327 3.287908 5.276192 18 H 4.821607 4.833360 2.647177 5.455118 5.886440 19 H 4.884957 5.276192 3.287908 5.143327 5.966608 11 12 13 14 15 11 S 0.000000 12 C 1.788470 0.000000 13 C 1.788470 2.629659 0.000000 14 O 1.443177 2.676166 2.676166 0.000000 15 O 1.445361 2.639302 2.639302 2.487359 0.000000 16 H 2.451366 1.105199 3.630273 3.214512 2.871726 17 H 2.445543 1.105864 3.073253 2.839518 3.581915 18 H 2.451366 3.630273 1.105199 3.214512 2.871726 19 H 2.445543 3.073253 1.105864 2.839518 3.581915 16 17 18 19 16 H 0.000000 17 H 1.746360 0.000000 18 H 4.547137 4.155352 0.000000 19 H 4.155352 3.126621 1.746360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604949 0.7236732 0.6465141 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6582293058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.920103562223E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.58D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001000957 -0.000011331 -0.001743645 2 6 0.000561207 0.000044960 -0.000127799 3 6 0.000226554 0.000003556 0.001225013 4 6 0.000226553 -0.000003560 0.001225014 5 6 0.000561206 -0.000044960 -0.000127796 6 6 0.001000956 0.000011335 -0.001743644 7 1 0.000101255 0.000004649 -0.000261293 8 1 0.000046508 0.000003794 -0.000010829 9 1 0.000046508 -0.000003794 -0.000010829 10 1 0.000101255 -0.000004648 -0.000261293 11 16 -0.001359392 0.000000001 0.000207661 12 6 0.000252401 0.000165142 0.001679046 13 6 0.000252401 -0.000165148 0.001679047 14 8 0.000629315 0.000000003 -0.002818925 15 8 -0.003804510 0.000000003 0.000325236 16 1 0.000029129 -0.000037036 0.000215961 17 1 0.000049285 0.000107028 0.000166557 18 1 0.000029129 0.000037036 0.000215961 19 1 0.000049284 -0.000107029 0.000166557 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804510 RMS 0.000866854 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 = 0.003822222 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.76741 # 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 3.030132 -0.697313 0.198667 2 6 0 1.863415 -1.413422 -0.114154 3 6 0 0.695552 -0.712588 -0.389927 4 6 0 0.695552 0.712589 -0.389925 5 6 0 1.863416 1.413422 -0.114150 6 6 0 3.030133 0.697311 0.198669 7 1 0 3.938852 -1.241357 0.454208 8 1 0 1.870247 -2.501526 -0.109653 9 1 0 1.870248 2.501525 -0.109646 10 1 0 3.938852 1.241353 0.454211 11 16 0 -1.677648 0.000000 0.138240 12 6 0 -0.665141 1.315788 -0.525773 13 6 0 -0.665141 -1.315786 -0.525777 14 8 0 -2.993020 0.000002 -0.455891 15 8 0 -1.562147 -0.000002 1.578942 16 1 0 -0.765823 2.271526 0.020288 17 1 0 -0.914390 1.571108 -1.572633 18 1 0 -0.765825 -2.271526 0.020281 19 1 0 -0.914391 -1.571103 -1.572638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404243 0.000000 3 C 2.407684 1.389649 0.000000 4 C 2.790077 2.441286 1.425177 0.000000 5 C 2.431930 2.826844 2.441286 1.389649 0.000000 6 C 1.394624 2.431930 2.790077 2.407684 1.404243 7 H 1.089521 2.158721 3.392809 3.879363 3.417355 8 H 2.166929 1.088134 2.158416 3.433510 3.914956 9 H 3.416570 3.914956 3.433510 2.158416 1.088134 10 H 2.156270 3.417355 3.879363 3.392809 2.158721 11 S 4.759527 3.821073 2.533539 2.533539 3.821073 12 C 4.269945 3.743209 2.446272 1.494586 2.563701 13 C 3.816068 2.563701 1.494586 2.446272 3.743209 14 O 6.098612 5.069469 3.757353 3.757353 5.069469 15 O 4.845661 4.074164 3.079193 3.079193 4.074164 16 H 4.822355 4.528777 3.347959 2.175817 2.768992 17 H 4.882878 4.330218 3.034135 2.174343 3.141376 18 H 4.113303 2.768992 2.175817 3.347959 4.528777 19 H 4.411383 3.141376 2.174343 3.034135 4.330218 6 7 8 9 10 6 C 0.000000 7 H 2.156270 0.000000 8 H 3.416570 2.486984 0.000000 9 H 2.166929 4.313492 5.003051 0.000000 10 H 1.089521 2.482710 4.313492 2.486984 0.000000 11 S 4.759527 5.760718 4.348177 4.348177 5.760718 12 C 3.816068 5.356874 4.601437 2.829723 4.707723 13 C 4.269945 4.707724 2.829723 4.601438 5.356874 14 O 6.098612 7.100711 5.479862 5.479862 7.100711 15 O 4.845661 5.750389 4.570591 4.570591 5.750389 16 H 4.113303 5.887495 5.454152 2.649274 4.835651 17 H 4.411383 5.964227 5.145956 3.280277 5.269801 18 H 4.822355 4.835651 2.649274 5.454152 5.887495 19 H 4.882878 5.269801 3.280277 5.145955 5.964226 11 12 13 14 15 11 S 0.000000 12 C 1.788123 0.000000 13 C 1.788122 2.631574 0.000000 14 O 1.443328 2.674921 2.674921 0.000000 15 O 1.445324 2.639270 2.639270 2.487557 0.000000 16 H 2.450544 1.105331 3.630032 3.216672 2.867643 17 H 2.445001 1.105997 3.080940 2.834818 3.580558 18 H 2.450544 3.630032 1.105330 3.216672 2.867643 19 H 2.445001 3.080940 1.105997 2.834818 3.580558 16 17 18 19 16 H 0.000000 17 H 1.746441 0.000000 18 H 4.543052 4.162365 0.000000 19 H 4.162365 3.142211 1.746441 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637471 0.7217644 0.6446397 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5533142069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_IRC.chk" B after Tr= 0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924478933980E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.16D-08 Max=9.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000946549 -0.000011429 -0.001688905 2 6 0.000537906 0.000044080 -0.000133921 3 6 0.000222385 0.000003460 0.001178841 4 6 0.000222385 -0.000003464 0.001178840 5 6 0.000537905 -0.000044081 -0.000133920 6 6 0.000946547 0.000011433 -0.001688902 7 1 0.000094805 0.000004551 -0.000252302 8 1 0.000044618 0.000003719 -0.000011723 9 1 0.000044618 -0.000003719 -0.000011723 10 1 0.000094804 -0.000004551 -0.000252302 11 16 -0.001293478 0.000000001 0.000213673 12 6 0.000245761 0.000160926 0.001644668 13 6 0.000245761 -0.000160932 0.001644669 14 8 0.000661660 0.000000003 -0.002731821 15 8 -0.003703906 0.000000003 0.000291859 16 1 0.000028934 -0.000037718 0.000211731 17 1 0.000046905 0.000105017 0.000164754 18 1 0.000028934 0.000037717 0.000211732 19 1 0.000046905 -0.000105018 0.000164753 ------------------------------------------------------------------- Cartesian Forces: Max 0.003703906 RMS 0.000841095 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 = 0.003940591 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.01172 # 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 3.035905 -0.697315 0.188379 2 6 0 1.866634 -1.413280 -0.115015 3 6 0 0.696791 -0.712505 -0.382777 4 6 0 0.696791 0.712506 -0.382775 5 6 0 1.866635 1.413279 -0.115011 6 6 0 3.035906 0.697313 0.188381 7 1 0 3.946728 -1.241401 0.436210 8 1 0 1.873452 -2.501393 -0.110549 9 1 0 1.873454 2.501392 -0.110542 10 1 0 3.946728 1.241398 0.436213 11 16 0 -1.680512 0.000000 0.138702 12 6 0 -0.663590 1.316748 -0.515676 13 6 0 -0.663591 -1.316746 -0.515680 14 8 0 -2.990070 0.000002 -0.468490 15 8 0 -1.579120 -0.000002 1.580432 16 1 0 -0.763716 2.269396 0.036126 17 1 0 -0.911158 1.579004 -1.561361 18 1 0 -0.763717 -2.269395 0.036119 19 1 0 -0.911159 -1.578998 -1.561366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404225 0.000000 3 C 2.407884 1.389717 0.000000 4 C 2.790209 2.441146 1.425012 0.000000 5 C 2.431840 2.826559 2.441146 1.389717 0.000000 6 C 1.394628 2.431840 2.790209 2.407884 1.404225 7 H 1.089517 2.158745 3.393016 3.879507 3.417303 8 H 2.166876 1.088144 2.158416 3.433334 3.914681 9 H 3.416486 3.914681 3.433334 2.158416 1.088144 10 H 2.156300 3.417303 3.879507 3.393016 2.158745 11 S 4.767946 3.826745 2.535976 2.535976 3.826745 12 C 4.270645 3.743743 2.446665 1.494459 2.563569 13 C 3.816499 2.563569 1.494459 2.446665 3.743743 14 O 6.101648 5.070491 3.756056 3.756056 5.070491 15 O 4.870576 4.092079 3.088951 3.088951 4.092079 16 H 4.823036 4.528099 3.346684 2.175422 2.770293 17 H 4.880833 4.331490 3.037363 2.173795 3.136164 18 H 4.114821 2.770293 2.175423 3.346684 4.528099 19 H 4.406619 3.136164 2.173795 3.037363 4.331490 6 7 8 9 10 6 C 0.000000 7 H 2.156300 0.000000 8 H 3.416486 2.486965 0.000000 9 H 2.166876 4.313456 5.002785 0.000000 10 H 1.089517 2.482799 4.313456 2.486965 0.000000 11 S 4.767946 5.770218 4.353132 4.353132 5.770218 12 C 3.816499 5.357728 4.602055 2.829153 4.708164 13 C 4.270645 4.708164 2.829153 4.602055 5.357728 14 O 6.101648 7.104838 5.480779 5.480779 7.104838 15 O 4.870576 5.778002 4.586570 4.586571 5.778002 16 H 4.114821 5.888467 5.453127 2.651414 4.837885 17 H 4.406619 5.961881 5.148645 3.272574 5.263397 18 H 4.823036 4.837885 2.651414 5.453127 5.888467 19 H 4.880833 5.263397 3.272574 5.148645 5.961881 11 12 13 14 15 11 S 0.000000 12 C 1.787783 0.000000 13 C 1.787783 2.633495 0.000000 14 O 1.443476 2.673679 2.673679 0.000000 15 O 1.445290 2.639260 2.639260 2.487742 0.000000 16 H 2.449733 1.105462 3.629729 3.218919 2.863552 17 H 2.444457 1.106130 3.088706 2.830104 3.579147 18 H 2.449733 3.629729 1.105462 3.218919 2.863552 19 H 2.444457 3.088706 1.106130 2.830104 3.579147 16 17 18 19 16 H 0.000000 17 H 1.746523 0.000000 18 H 4.538791 4.169395 0.000000 19 H 4.169395 3.158002 1.746523 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668789 0.7198953 0.6428080 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4502505202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.928724917617E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.13D-08 Max=9.41D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000894339 -0.000011552 -0.001635756 2 6 0.000514780 0.000043210 -0.000138385 3 6 0.000217654 0.000003328 0.001134856 4 6 0.000217653 -0.000003332 0.001134858 5 6 0.000514779 -0.000043210 -0.000138383 6 6 0.000894339 0.000011556 -0.001635756 7 1 0.000088650 0.000004468 -0.000243672 8 1 0.000042714 0.000003646 -0.000012382 9 1 0.000042714 -0.000003646 -0.000012382 10 1 0.000088651 -0.000004467 -0.000243672 11 16 -0.001230127 0.000000001 0.000216994 12 6 0.000238902 0.000156902 0.001610045 13 6 0.000238902 -0.000156908 0.001610046 14 8 0.000690835 0.000000003 -0.002645288 15 8 -0.003601472 0.000000003 0.000258156 16 1 0.000028662 -0.000038395 0.000207450 17 1 0.000044682 0.000103005 0.000162909 18 1 0.000028662 0.000038395 0.000207451 19 1 0.000044682 -0.000103006 0.000162909 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601472 RMS 0.000815654 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 = 0.004072449 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.25603 # 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 3.041530 -0.697319 0.178106 2 6 0 1.869806 -1.413137 -0.115926 3 6 0 0.698038 -0.712421 -0.375679 4 6 0 0.698039 0.712422 -0.375677 5 6 0 1.869807 1.413137 -0.115922 6 6 0 3.041530 0.697317 0.178108 7 1 0 3.954372 -1.241445 0.418285 8 1 0 1.876613 -2.501261 -0.111516 9 1 0 1.876615 2.501260 -0.111509 10 1 0 3.954373 1.241442 0.418288 11 16 0 -1.683314 0.000000 0.139184 12 6 0 -0.662035 1.317712 -0.505489 13 6 0 -0.662036 -1.317710 -0.505493 14 8 0 -2.986899 0.000002 -0.481070 15 8 0 -1.596125 -0.000002 1.581812 16 1 0 -0.761569 2.267174 0.052143 17 1 0 -0.907995 1.587002 -1.549906 18 1 0 -0.761571 -2.267174 0.052136 19 1 0 -0.907995 -1.586997 -1.549911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404203 0.000000 3 C 2.408082 1.389789 0.000000 4 C 2.790340 2.441007 1.424844 0.000000 5 C 2.431751 2.826274 2.441007 1.389789 0.000000 6 C 1.394637 2.431751 2.790340 2.408082 1.404203 7 H 1.089514 2.158767 3.393222 3.879650 3.417250 8 H 2.166822 1.088154 2.158418 3.433158 3.914406 9 H 3.416404 3.914406 3.433158 2.158418 1.088154 10 H 2.156331 3.417250 3.879650 3.393222 2.158767 11 S 4.776183 3.832324 2.538399 2.538399 3.832324 12 C 4.271306 3.744265 2.447058 1.494332 2.563415 13 C 3.816883 2.563415 1.494332 2.447058 3.744265 14 O 6.104320 5.071279 3.754652 3.754652 5.071279 15 O 4.895353 4.109981 3.098789 3.098789 4.109981 16 H 4.823655 4.527370 3.345366 2.175026 2.771600 17 H 4.878821 4.332818 3.040641 2.173257 3.130930 18 H 4.116295 2.771600 2.175026 3.345366 4.527370 19 H 4.401854 3.130930 2.173257 3.040641 4.332818 6 7 8 9 10 6 C 0.000000 7 H 2.156331 0.000000 8 H 3.416404 2.486947 0.000000 9 H 2.166822 4.313421 5.002521 0.000000 10 H 1.089514 2.482887 4.313421 2.486947 0.000000 11 S 4.776183 5.779498 4.358009 4.358009 5.779498 12 C 3.816883 5.358532 4.602663 2.828560 4.708546 13 C 4.271306 4.708546 2.828560 4.602663 5.358532 14 O 6.104320 7.108535 5.481481 5.481481 7.108535 15 O 4.895353 5.805428 4.602561 4.602561 5.805428 16 H 4.116295 5.889361 5.452042 2.653600 4.840072 17 H 4.401854 5.959572 5.151398 3.264797 5.256978 18 H 4.823656 4.840072 2.653600 5.452042 5.889361 19 H 4.878821 5.256978 3.264798 5.151397 5.959572 11 12 13 14 15 11 S 0.000000 12 C 1.787451 0.000000 13 C 1.787451 2.635423 0.000000 14 O 1.443623 2.672442 2.672442 0.000000 15 O 1.445260 2.639265 2.639265 2.487917 0.000000 16 H 2.448932 1.105594 3.629361 3.221254 2.859450 17 H 2.443915 1.106263 3.096554 2.825389 3.577676 18 H 2.448932 3.629361 1.105594 3.221254 2.859450 19 H 2.443915 3.096554 1.106263 2.825389 3.577676 16 17 18 19 16 H 0.000000 17 H 1.746607 0.000000 18 H 4.534348 4.176440 0.000000 19 H 4.176440 3.173999 1.746607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698967 0.7180664 0.6410186 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3491098196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.932843463235E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.09D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.43D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000844259 -0.000011676 -0.001584000 2 6 0.000491934 0.000042346 -0.000141511 3 6 0.000212535 0.000003139 0.001092750 4 6 0.000212535 -0.000003143 0.001092749 5 6 0.000491933 -0.000042346 -0.000141509 6 6 0.000844257 0.000011680 -0.001583997 7 1 0.000082776 0.000004395 -0.000235351 8 1 0.000040814 0.000003575 -0.000012852 9 1 0.000040814 -0.000003575 -0.000012851 10 1 0.000082775 -0.000004395 -0.000235350 11 16 -0.001169223 0.000000000 0.000218281 12 6 0.000231907 0.000152945 0.001575118 13 6 0.000231906 -0.000152950 0.001575119 14 8 0.000716998 0.000000003 -0.002559386 15 8 -0.003498054 0.000000003 0.000224597 16 1 0.000028321 -0.000039057 0.000203091 17 1 0.000042596 0.000100955 0.000161005 18 1 0.000028321 0.000039057 0.000203092 19 1 0.000042596 -0.000100956 0.000161005 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498054 RMS 0.000790556 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 = 0.004216834 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.50035 # 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 3.047008 -0.697325 0.167848 2 6 0 1.872930 -1.412995 -0.116882 3 6 0 0.699291 -0.712336 -0.368629 4 6 0 0.699292 0.712337 -0.368627 5 6 0 1.872931 1.412995 -0.116878 6 6 0 3.047009 0.697323 0.167850 7 1 0 3.961791 -1.241488 0.400424 8 1 0 1.879726 -2.501129 -0.112543 9 1 0 1.879728 2.501128 -0.112536 10 1 0 3.961792 1.241485 0.400428 11 16 0 -1.686055 0.000000 0.139682 12 6 0 -0.660478 1.318680 -0.495214 13 6 0 -0.660478 -1.318678 -0.495218 14 8 0 -2.983509 0.000002 -0.493626 15 8 0 -1.613154 -0.000002 1.583076 16 1 0 -0.759387 2.264859 0.068339 17 1 0 -0.904895 1.595103 -1.538268 18 1 0 -0.759389 -2.264859 0.068332 19 1 0 -0.904896 -1.595097 -1.538273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404177 0.000000 3 C 2.408279 1.389866 0.000000 4 C 2.790470 2.440869 1.424673 0.000000 5 C 2.431661 2.825990 2.440869 1.389866 0.000000 6 C 1.394648 2.431661 2.790470 2.408279 1.404177 7 H 1.089510 2.158786 3.393427 3.879790 3.417194 8 H 2.166766 1.088163 2.158422 3.432982 3.914132 9 H 3.416323 3.914132 3.432982 2.158422 1.088163 10 H 2.156364 3.417194 3.879790 3.393427 2.158786 11 S 4.784239 3.837806 2.540803 2.540803 3.837807 12 C 4.271929 3.744775 2.447452 1.494205 2.563239 13 C 3.817223 2.563239 1.494205 2.447452 3.744775 14 O 6.106631 5.071833 3.753141 3.753141 5.071833 15 O 4.919984 4.127855 3.108693 3.108693 4.127856 16 H 4.824218 4.526589 3.344006 2.174628 2.772919 17 H 4.876843 4.334202 3.043969 2.172729 3.125673 18 H 4.117732 2.772919 2.174628 3.344006 4.526590 19 H 4.397089 3.125673 2.172729 3.043969 4.334202 6 7 8 9 10 6 C 0.000000 7 H 2.156364 0.000000 8 H 3.416323 2.486930 0.000000 9 H 2.166766 4.313385 5.002257 0.000000 10 H 1.089510 2.482973 4.313385 2.486930 0.000000 11 S 4.784239 5.788561 4.362804 4.362804 5.788562 12 C 3.817223 5.359290 4.603261 2.827944 4.708875 13 C 4.271929 4.708875 2.827944 4.603261 5.359291 14 O 6.106631 7.111807 5.481964 5.481964 7.111807 15 O 4.919984 5.832663 4.618546 4.618547 5.832664 16 H 4.117732 5.890184 5.450896 2.655836 4.842221 17 H 4.397089 5.957299 5.154213 3.256949 5.250545 18 H 4.824218 4.842221 2.655836 5.450897 5.890185 19 H 4.876843 5.250545 3.256949 5.154213 5.957299 11 12 13 14 15 11 S 0.000000 12 C 1.787125 0.000000 13 C 1.787125 2.637358 0.000000 14 O 1.443767 2.671214 2.671214 0.000000 15 O 1.445234 2.639281 2.639281 2.488084 0.000000 16 H 2.448139 1.105726 3.628927 3.223678 2.855335 17 H 2.443375 1.106396 3.104482 2.820684 3.576140 18 H 2.448139 3.628927 1.105726 3.223678 2.855335 19 H 2.443375 3.104482 1.106396 2.820685 3.576140 16 17 18 19 16 H 0.000000 17 H 1.746692 0.000000 18 H 4.529717 4.183496 0.000000 19 H 4.183496 3.190200 1.746692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4728057 0.7162778 0.6392711 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2499408748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.936836508501E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.39D-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= 40 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000796200 -0.000011802 -0.001533481 2 6 0.000469497 0.000041490 -0.000143541 3 6 0.000207124 0.000002933 0.001052264 4 6 0.000207123 -0.000002937 0.001052266 5 6 0.000469496 -0.000041490 -0.000143539 6 6 0.000796200 0.000011806 -0.001533482 7 1 0.000077164 0.000004332 -0.000227298 8 1 0.000038934 0.000003504 -0.000013169 9 1 0.000038934 -0.000003504 -0.000013169 10 1 0.000077164 -0.000004332 -0.000227299 11 16 -0.001110654 0.000000001 0.000218021 12 6 0.000224833 0.000148985 0.001539878 13 6 0.000224833 -0.000148991 0.001539879 14 8 0.000740307 0.000000003 -0.002474204 15 8 -0.003394264 0.000000003 0.000191521 16 1 0.000027925 -0.000039697 0.000198642 17 1 0.000040631 0.000098846 0.000159034 18 1 0.000027925 0.000039696 0.000198643 19 1 0.000040630 -0.000098847 0.000159034 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394264 RMS 0.000765820 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 = 0.004373296 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.74466 # 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 3.052342 -0.697332 0.157601 2 6 0 1.876004 -1.412854 -0.117878 3 6 0 0.700548 -0.712250 -0.361623 4 6 0 0.700549 0.712251 -0.361621 5 6 0 1.876005 1.412853 -0.117874 6 6 0 3.052342 0.697330 0.157603 7 1 0 3.968987 -1.241531 0.382622 8 1 0 1.882788 -2.500997 -0.113624 9 1 0 1.882789 2.500996 -0.113617 10 1 0 3.968988 1.241527 0.382625 11 16 0 -1.688735 0.000000 0.140193 12 6 0 -0.658918 1.319650 -0.484851 13 6 0 -0.658919 -1.319648 -0.484855 14 8 0 -2.979901 0.000002 -0.506154 15 8 0 -1.630199 -0.000002 1.584218 16 1 0 -0.757172 2.262447 0.084710 17 1 0 -0.901856 1.603304 -1.526449 18 1 0 -0.757174 -2.262447 0.084703 19 1 0 -0.901857 -1.603299 -1.526454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404148 0.000000 3 C 2.408474 1.389947 0.000000 4 C 2.790600 2.440733 1.424501 0.000000 5 C 2.431571 2.825707 2.440733 1.389947 0.000000 6 C 1.394662 2.431571 2.790600 2.408474 1.404148 7 H 1.089507 2.158803 3.393631 3.879929 3.417137 8 H 2.166709 1.088173 2.158427 3.432806 3.913858 9 H 3.416243 3.913858 3.432806 2.158427 1.088173 10 H 2.156398 3.417137 3.879929 3.393631 2.158803 11 S 4.792117 3.843192 2.543186 2.543186 3.843192 12 C 4.272518 3.745274 2.447847 1.494078 2.563044 13 C 3.817523 2.563044 1.494078 2.447847 3.745274 14 O 6.108584 5.072152 3.751520 3.751520 5.072152 15 O 4.944461 4.145690 3.118650 3.118650 4.145690 16 H 4.824728 4.525759 3.342602 2.174229 2.774251 17 H 4.874898 4.335641 3.047345 2.172211 3.120395 18 H 4.119139 2.774251 2.174229 3.342602 4.525759 19 H 4.392323 3.120395 2.172211 3.047345 4.335641 6 7 8 9 10 6 C 0.000000 7 H 2.156398 0.000000 8 H 3.416243 2.486915 0.000000 9 H 2.166709 4.313350 5.001994 0.000000 10 H 1.089507 2.483058 4.313350 2.486915 0.000000 11 S 4.792117 5.797413 4.367515 4.367516 5.797413 12 C 3.817523 5.360006 4.603849 2.827308 4.709154 13 C 4.272518 4.709154 2.827308 4.603849 5.360006 14 O 6.108584 7.114659 5.482227 5.482227 7.114659 15 O 4.944462 5.859703 4.634515 4.634515 5.859703 16 H 4.119139 5.890942 5.449691 2.658127 4.844339 17 H 4.392323 5.955061 5.157092 3.249030 5.244098 18 H 4.824729 4.844339 2.658127 5.449691 5.890942 19 H 4.874898 5.244098 3.249030 5.157092 5.955061 11 12 13 14 15 11 S 0.000000 12 C 1.786807 0.000000 13 C 1.786807 2.639298 0.000000 14 O 1.443909 2.669997 2.669997 0.000000 15 O 1.445211 2.639302 2.639302 2.488243 0.000000 16 H 2.447357 1.105858 3.628425 3.226190 2.851206 17 H 2.442838 1.106528 3.112488 2.815999 3.574538 18 H 2.447357 3.628425 1.105858 3.226190 2.851206 19 H 2.442838 3.112488 1.106528 2.815999 3.574538 16 17 18 19 16 H 0.000000 17 H 1.746779 0.000000 18 H 4.524894 4.190558 0.000000 19 H 4.190558 3.206603 1.746779 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756104 0.7145297 0.6375649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1527774815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.940705986388E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.03D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000750153 -0.000011811 -0.001484064 2 6 0.000447392 0.000040641 -0.000144714 3 6 0.000201569 0.000002585 0.001013228 4 6 0.000201569 -0.000002589 0.001013225 5 6 0.000447392 -0.000040642 -0.000144713 6 6 0.000750151 0.000011815 -0.001484060 7 1 0.000071803 0.000004276 -0.000219485 8 1 0.000037082 0.000003435 -0.000013366 9 1 0.000037081 -0.000003435 -0.000013366 10 1 0.000071803 -0.000004275 -0.000219484 11 16 -0.001054316 0.000000000 0.000216566 12 6 0.000217719 0.000144969 0.001504346 13 6 0.000217719 -0.000144974 0.001504347 14 8 0.000760916 0.000000003 -0.002389830 15 8 -0.003290538 0.000000003 0.000159164 16 1 0.000027482 -0.000040311 0.000194104 17 1 0.000038770 0.000096674 0.000156998 18 1 0.000027482 0.000040310 0.000194104 19 1 0.000038770 -0.000096675 0.000156997 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290538 RMS 0.000741458 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 = 0.004542075 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.98897 # 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 3.057532 -0.697340 0.147364 2 6 0 1.879025 -1.412713 -0.118911 3 6 0 0.701808 -0.712164 -0.354658 4 6 0 0.701808 0.712165 -0.354656 5 6 0 1.879026 1.412712 -0.118907 6 6 0 3.057532 0.697338 0.147366 7 1 0 3.975966 -1.241572 0.364873 8 1 0 1.885796 -2.500866 -0.114753 9 1 0 1.885798 2.500866 -0.114746 10 1 0 3.975966 1.241569 0.364876 11 16 0 -1.691356 0.000000 0.140716 12 6 0 -0.657358 1.320622 -0.474403 13 6 0 -0.657358 -1.320620 -0.474407 14 8 0 -2.976077 0.000002 -0.518652 15 8 0 -1.647255 -0.000002 1.585235 16 1 0 -0.754927 2.259937 0.101253 17 1 0 -0.898875 1.611603 -1.514448 18 1 0 -0.754928 -2.259937 0.101246 19 1 0 -0.898876 -1.611598 -1.514453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404115 0.000000 3 C 2.408668 1.390031 0.000000 4 C 2.790728 2.440598 1.424328 0.000000 5 C 2.431481 2.825426 2.440598 1.390031 0.000000 6 C 1.394679 2.431481 2.790728 2.408668 1.404115 7 H 1.089504 2.158819 3.393834 3.880067 3.417079 8 H 2.166651 1.088182 2.158435 3.432630 3.913587 9 H 3.416165 3.913587 3.432630 2.158435 1.088182 10 H 2.156433 3.417079 3.880067 3.393834 2.158819 11 S 4.799819 3.848478 2.545546 2.545546 3.848478 12 C 4.273075 3.745762 2.448242 1.493952 2.562830 13 C 3.817785 2.562830 1.493952 2.448242 3.745762 14 O 6.110180 5.072235 3.749788 3.749788 5.072235 15 O 4.968779 4.163474 3.128650 3.128650 4.163474 16 H 4.825190 4.524880 3.341155 2.173829 2.775602 17 H 4.872986 4.337135 3.050769 2.171703 3.115096 18 H 4.120520 2.775602 2.173829 3.341155 4.524880 19 H 4.387558 3.115096 2.171703 3.050769 4.337135 6 7 8 9 10 6 C 0.000000 7 H 2.156433 0.000000 8 H 3.416165 2.486900 0.000000 9 H 2.166651 4.313314 5.001732 0.000000 10 H 1.089504 2.483141 4.313314 2.486900 0.000000 11 S 4.799819 5.806055 4.372141 4.372141 5.806055 12 C 3.817785 5.360682 4.604428 2.826653 4.709388 13 C 4.273075 4.709388 2.826653 4.604428 5.360682 14 O 6.110180 7.117094 5.482271 5.482271 7.117094 15 O 4.968779 5.886543 4.650455 4.650455 5.886543 16 H 4.120520 5.891639 5.448424 2.660475 4.846434 17 H 4.387558 5.952859 5.160034 3.241043 5.237639 18 H 4.825190 4.846434 2.660475 5.448425 5.891639 19 H 4.872986 5.237639 3.241043 5.160033 5.952859 11 12 13 14 15 11 S 0.000000 12 C 1.786495 0.000000 13 C 1.786495 2.641243 0.000000 14 O 1.444048 2.668793 2.668793 0.000000 15 O 1.445191 2.639328 2.639328 2.488394 0.000000 16 H 2.446584 1.105989 3.627850 3.228792 2.847064 17 H 2.442306 1.106659 3.120569 2.811341 3.572867 18 H 2.446584 3.627850 1.105989 3.228792 2.847064 19 H 2.442306 3.120569 1.106659 2.811341 3.572867 16 17 18 19 16 H 0.000000 17 H 1.746868 0.000000 18 H 4.519874 4.197620 0.000000 19 H 4.197620 3.223201 1.746868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783145 0.7128219 0.6358998 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0576435610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.944453829429E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.99D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000705958 -0.000011843 -0.001435670 2 6 0.000425822 0.000039801 -0.000145152 3 6 0.000195853 0.000002240 0.000975460 4 6 0.000195853 -0.000002243 0.000975463 5 6 0.000425821 -0.000039801 -0.000145150 6 6 0.000705958 0.000011846 -0.001435672 7 1 0.000066680 0.000004224 -0.000211881 8 1 0.000035265 0.000003368 -0.000013465 9 1 0.000035265 -0.000003368 -0.000013465 10 1 0.000066680 -0.000004224 -0.000211882 11 16 -0.001000121 0.000000001 0.000214180 12 6 0.000210599 0.000140892 0.001468569 13 6 0.000210599 -0.000140897 0.001468570 14 8 0.000778965 0.000000003 -0.002306360 15 8 -0.003187205 0.000000002 0.000127710 16 1 0.000027000 -0.000040895 0.000189477 17 1 0.000037004 0.000094432 0.000154895 18 1 0.000027001 0.000040894 0.000189478 19 1 0.000037003 -0.000094433 0.000154895 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187205 RMS 0.000717481 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 = 0.004723639 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.23328 # 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 3.062579 -0.697350 0.137137 2 6 0 1.881992 -1.412573 -0.119979 3 6 0 0.703068 -0.712077 -0.347732 4 6 0 0.703069 0.712078 -0.347730 5 6 0 1.881993 1.412573 -0.119975 6 6 0 3.062580 0.697348 0.137139 7 1 0 3.982729 -1.241613 0.347173 8 1 0 1.888749 -2.500736 -0.115923 9 1 0 1.888751 2.500736 -0.115916 10 1 0 3.982730 1.241610 0.347176 11 16 0 -1.693916 0.000000 0.141249 12 6 0 -0.655797 1.321596 -0.463870 13 6 0 -0.655797 -1.321594 -0.463874 14 8 0 -2.972039 0.000002 -0.531114 15 8 0 -1.664314 -0.000002 1.586121 16 1 0 -0.752653 2.257326 0.117963 17 1 0 -0.895950 1.619998 -1.502266 18 1 0 -0.752655 -2.257326 0.117956 19 1 0 -0.895951 -1.619992 -1.502271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404080 0.000000 3 C 2.408860 1.390118 0.000000 4 C 2.790855 2.440465 1.424154 0.000000 5 C 2.431391 2.825146 2.440465 1.390118 0.000000 6 C 1.394698 2.431391 2.790855 2.408860 1.404080 7 H 1.089501 2.158832 3.394035 3.880202 3.417019 8 H 2.166592 1.088192 2.158443 3.432455 3.913317 9 H 3.416088 3.913317 3.432455 2.158443 1.088192 10 H 2.156469 3.417019 3.880202 3.394035 2.158832 11 S 4.807345 3.853663 2.547880 2.547880 3.853663 12 C 4.273602 3.746240 2.448638 1.493826 2.562599 13 C 3.818013 2.562599 1.493826 2.448638 3.746240 14 O 6.111422 5.072082 3.747946 3.747946 5.072082 15 O 4.992932 4.181199 3.138685 3.138685 4.181199 16 H 4.825607 4.523951 3.339664 2.173428 2.776974 17 H 4.871108 4.338682 3.054240 2.171205 3.109778 18 H 4.121881 2.776974 2.173428 3.339664 4.523951 19 H 4.382795 3.109778 2.171205 3.054239 4.338682 6 7 8 9 10 6 C 0.000000 7 H 2.156469 0.000000 8 H 3.416088 2.486886 0.000000 9 H 2.166592 4.313278 5.001472 0.000000 10 H 1.089501 2.483222 4.313278 2.486886 0.000000 11 S 4.807345 5.814491 4.376678 4.376678 5.814491 12 C 3.818013 5.361320 4.604998 2.825980 4.709578 13 C 4.273602 4.709578 2.825980 4.604998 5.361320 14 O 6.111422 7.119114 5.482092 5.482092 7.119114 15 O 4.992933 5.913179 4.666357 4.666357 5.913179 16 H 4.121881 5.892279 5.447097 2.662886 4.848512 17 H 4.382795 5.950693 5.163036 3.232990 5.231169 18 H 4.825607 4.848512 2.662886 5.447098 5.892280 19 H 4.871108 5.231169 3.232990 5.163036 5.950693 11 12 13 14 15 11 S 0.000000 12 C 1.786190 0.000000 13 C 1.786190 2.643190 0.000000 14 O 1.444185 2.667604 2.667604 0.000000 15 O 1.445176 2.639355 2.639355 2.488540 0.000000 16 H 2.445820 1.106120 3.627201 3.231484 2.842911 17 H 2.441778 1.106790 3.128721 2.806718 3.571123 18 H 2.445820 3.627201 1.106120 3.231484 2.842911 19 H 2.441778 3.128721 1.106790 2.806718 3.571123 16 17 18 19 16 H 0.000000 17 H 1.746959 0.000000 18 H 4.514652 4.204675 0.000000 19 H 4.204675 3.239990 1.746959 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809213 0.7111545 0.6342754 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9645570937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.948081972897E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000663589 -0.000011821 -0.001388223 2 6 0.000404736 0.000038967 -0.000145005 3 6 0.000190057 0.000001837 0.000938860 4 6 0.000190058 -0.000001840 0.000938857 5 6 0.000404735 -0.000038967 -0.000145005 6 6 0.000663587 0.000011824 -0.001388218 7 1 0.000061786 0.000004177 -0.000204474 8 1 0.000033490 0.000003300 -0.000013486 9 1 0.000033490 -0.000003300 -0.000013486 10 1 0.000061786 -0.000004177 -0.000204472 11 16 -0.000947970 0.000000000 0.000211103 12 6 0.000203495 0.000136752 0.001432581 13 6 0.000203494 -0.000136757 0.001432581 14 8 0.000794549 0.000000003 -0.002223905 15 8 -0.003084507 0.000000002 0.000097296 16 1 0.000026487 -0.000041447 0.000184771 17 1 0.000035325 0.000092127 0.000152728 18 1 0.000026487 0.000041446 0.000184771 19 1 0.000035326 -0.000092127 0.000152727 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084507 RMS 0.000693896 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 = 0.004917257 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.47759 # 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 3.067485 -0.697360 0.126918 2 6 0 1.884904 -1.412435 -0.121079 3 6 0 0.704329 -0.711990 -0.340843 4 6 0 0.704329 0.711990 -0.340841 5 6 0 1.884905 1.412434 -0.121075 6 6 0 3.067486 0.697358 0.126920 7 1 0 3.989280 -1.241653 0.329520 8 1 0 1.891645 -2.500607 -0.117131 9 1 0 1.891647 2.500607 -0.117124 10 1 0 3.989281 1.241650 0.329523 11 16 0 -1.696417 0.000000 0.141790 12 6 0 -0.654236 1.322570 -0.453255 13 6 0 -0.654237 -1.322568 -0.453259 14 8 0 -2.967786 0.000002 -0.543539 15 8 0 -1.681374 -0.000002 1.586875 16 1 0 -0.750353 2.254612 0.134837 17 1 0 -0.893079 1.628484 -1.489903 18 1 0 -0.750355 -2.254612 0.134830 19 1 0 -0.893080 -1.628479 -1.489908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404042 0.000000 3 C 2.409050 1.390207 0.000000 4 C 2.790981 2.440335 1.423980 0.000000 5 C 2.431302 2.824868 2.440335 1.390207 0.000000 6 C 1.394718 2.431302 2.790981 2.409050 1.404042 7 H 1.089498 2.158843 3.394235 3.880336 3.416959 8 H 2.166532 1.088201 2.158453 3.432280 3.913049 9 H 3.416013 3.913049 3.432280 2.158453 1.088201 10 H 2.156505 3.416959 3.880336 3.394235 2.158843 11 S 4.814696 3.858747 2.550185 2.550185 3.858747 12 C 4.274100 3.746708 2.449034 1.493701 2.562353 13 C 3.818207 2.562353 1.493701 2.449034 3.746708 14 O 6.112310 5.071691 3.745991 3.745991 5.071691 15 O 5.016916 4.198858 3.148746 3.148746 4.198858 16 H 4.825981 4.522975 3.338127 2.173028 2.778370 17 H 4.869264 4.340283 3.057755 2.170718 3.104442 18 H 4.123227 2.778370 2.173028 3.338128 4.522975 19 H 4.378035 3.104442 2.170718 3.057755 4.340283 6 7 8 9 10 6 C 0.000000 7 H 2.156505 0.000000 8 H 3.416013 2.486873 0.000000 9 H 2.166532 4.313242 5.001214 0.000000 10 H 1.089498 2.483302 4.313242 2.486873 0.000000 11 S 4.814696 5.822722 4.381126 4.381126 5.822722 12 C 3.818207 5.361922 4.605559 2.825292 4.709728 13 C 4.274100 4.709728 2.825292 4.605559 5.361922 14 O 6.112310 7.120724 5.481692 5.481692 7.120724 15 O 5.016916 5.939608 4.682214 4.682214 5.939609 16 H 4.123227 5.892868 5.445709 2.665363 4.850580 17 H 4.378035 5.948564 5.166100 3.224875 5.224690 18 H 4.825981 4.850580 2.665363 5.445710 5.892868 19 H 4.869264 5.224690 3.224875 5.166100 5.948564 11 12 13 14 15 11 S 0.000000 12 C 1.785892 0.000000 13 C 1.785892 2.645138 0.000000 14 O 1.444319 2.666431 2.666431 0.000000 15 O 1.445163 2.639382 2.639382 2.488679 0.000000 16 H 2.445068 1.106251 3.626473 3.234265 2.838749 17 H 2.441257 1.106919 3.136939 2.802137 3.569305 18 H 2.445068 3.626473 1.106251 3.234265 2.838749 19 H 2.441257 3.136939 1.106919 2.802137 3.569305 16 17 18 19 16 H 0.000000 17 H 1.747051 0.000000 18 H 4.509223 4.211717 0.000000 19 H 4.211717 3.256963 1.747051 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834337 0.7095272 0.6326912 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8735299559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.951592355013E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000622936 -0.000011822 -0.001341676 2 6 0.000384238 0.000038141 -0.000144357 3 6 0.000184175 0.000001444 0.000903309 4 6 0.000184174 -0.000001447 0.000903314 5 6 0.000384237 -0.000038141 -0.000144354 6 6 0.000622937 0.000011825 -0.001341680 7 1 0.000057111 0.000004134 -0.000197237 8 1 0.000031758 0.000003234 -0.000013442 9 1 0.000031758 -0.000003234 -0.000013442 10 1 0.000057111 -0.000004133 -0.000197239 11 16 -0.000897804 0.000000001 0.000207452 12 6 0.000196422 0.000132540 0.001396441 13 6 0.000196422 -0.000132544 0.001396441 14 8 0.000807818 0.000000003 -0.002142522 15 8 -0.002982639 0.000000002 0.000068006 16 1 0.000025948 -0.000041965 0.000179989 17 1 0.000033725 0.000089759 0.000150503 18 1 0.000025948 0.000041965 0.000179990 19 1 0.000033724 -0.000089759 0.000150503 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982639 RMS 0.000670710 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 = 0.005125385 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.72190 # 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 3.072251 -0.697372 0.116708 2 6 0 1.887759 -1.412297 -0.122208 3 6 0 0.705588 -0.711902 -0.333990 4 6 0 0.705588 0.711903 -0.333988 5 6 0 1.887760 1.412296 -0.122204 6 6 0 3.072251 0.697370 0.116710 7 1 0 3.995620 -1.241692 0.311911 8 1 0 1.894483 -2.500479 -0.118375 9 1 0 1.894484 2.500479 -0.118368 10 1 0 3.995621 1.241689 0.311915 11 16 0 -1.698858 0.000000 0.142338 12 6 0 -0.652676 1.323543 -0.442558 13 6 0 -0.652677 -1.323542 -0.442562 14 8 0 -2.963321 0.000002 -0.555923 15 8 0 -1.698428 -0.000002 1.587493 16 1 0 -0.748028 2.251791 0.151870 17 1 0 -0.890261 1.637059 -1.477360 18 1 0 -0.748030 -2.251791 0.151863 19 1 0 -0.890262 -1.637054 -1.477365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404001 0.000000 3 C 2.409239 1.390299 0.000000 4 C 2.791106 2.440206 1.423805 0.000000 5 C 2.431213 2.824593 2.440206 1.390299 0.000000 6 C 1.394741 2.431213 2.791106 2.409239 1.404001 7 H 1.089495 2.158853 3.394433 3.880468 3.416897 8 H 2.166472 1.088210 2.158464 3.432107 3.912783 9 H 3.415939 3.912783 3.432107 2.158464 1.088210 10 H 2.156542 3.416897 3.880468 3.394433 2.158853 11 S 4.821874 3.863728 2.552461 2.552461 3.863728 12 C 4.274571 3.747166 2.449430 1.493578 2.562093 13 C 3.818371 2.562093 1.493578 2.449430 3.747166 14 O 6.112846 5.071062 3.743923 3.743923 5.071062 15 O 5.040725 4.216443 3.158828 3.158828 4.216443 16 H 4.826316 4.521950 3.336546 2.172629 2.779793 17 H 4.867455 4.341935 3.061315 2.170241 3.099091 18 H 4.124560 2.779793 2.172629 3.336546 4.521950 19 H 4.373280 3.099091 2.170241 3.061315 4.341935 6 7 8 9 10 6 C 0.000000 7 H 2.156542 0.000000 8 H 3.415939 2.486860 0.000000 9 H 2.166472 4.313207 5.000958 0.000000 10 H 1.089495 2.483380 4.313207 2.486860 0.000000 11 S 4.821874 5.830750 4.385484 4.385484 5.830750 12 C 3.818371 5.362492 4.606111 2.824589 4.709841 13 C 4.274571 4.709841 2.824589 4.606111 5.362492 14 O 6.112846 7.121924 5.481068 5.481068 7.121924 15 O 5.040725 5.965827 4.698018 4.698019 5.965827 16 H 4.124560 5.893406 5.444260 2.667911 4.852642 17 H 4.373280 5.946472 5.169222 3.216700 5.218205 18 H 4.826316 4.852642 2.667910 5.444260 5.893407 19 H 4.867455 5.218205 3.216700 5.169222 5.946472 11 12 13 14 15 11 S 0.000000 12 C 1.785600 0.000000 13 C 1.785600 2.647085 0.000000 14 O 1.444450 2.665276 2.665276 0.000000 15 O 1.445155 2.639408 2.639408 2.488813 0.000000 16 H 2.444326 1.106382 3.625665 3.237136 2.834580 17 H 2.440741 1.107047 3.145220 2.797603 3.567412 18 H 2.444326 3.625665 1.106382 3.237136 2.834580 19 H 2.440741 3.145220 1.107047 2.797603 3.567412 16 17 18 19 16 H 0.000000 17 H 1.747145 0.000000 18 H 4.503582 4.218738 0.000000 19 H 4.218738 3.274113 1.747145 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858542 0.7079399 0.6311470 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7845726908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.954986918274E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.90D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000583934 -0.000011863 -0.001296001 2 6 0.000364366 0.000037324 -0.000143283 3 6 0.000178219 0.000001089 0.000868751 4 6 0.000178220 -0.000001092 0.000868745 5 6 0.000364366 -0.000037324 -0.000143283 6 6 0.000583932 0.000011867 -0.001295992 7 1 0.000052648 0.000004093 -0.000190171 8 1 0.000030074 0.000003168 -0.000013348 9 1 0.000030074 -0.000003168 -0.000013348 10 1 0.000052648 -0.000004092 -0.000190169 11 16 -0.000849563 0.000000000 0.000203364 12 6 0.000189406 0.000128285 0.001360186 13 6 0.000189406 -0.000128290 0.001360187 14 8 0.000818848 0.000000002 -0.002062303 15 8 -0.002881746 0.000000002 0.000039931 16 1 0.000025387 -0.000042448 0.000175144 17 1 0.000032195 0.000087330 0.000148223 18 1 0.000025387 0.000042448 0.000175144 19 1 0.000032196 -0.000087330 0.000148223 ------------------------------------------------------------------- Cartesian Forces: Max 0.002881746 RMS 0.000647926 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 = 0.005347132 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.96622 # 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 3.076876 -0.697384 0.106506 2 6 0 1.890557 -1.412160 -0.123367 3 6 0 0.706845 -0.711815 -0.327171 4 6 0 0.706845 0.711816 -0.327169 5 6 0 1.890558 1.412160 -0.123363 6 6 0 3.076876 0.697382 0.106508 7 1 0 4.001753 -1.241730 0.294346 8 1 0 1.897260 -2.500352 -0.119650 9 1 0 1.897262 2.500352 -0.119643 10 1 0 4.001754 1.241727 0.294349 11 16 0 -1.701241 0.000000 0.142893 12 6 0 -0.651118 1.324515 -0.431781 13 6 0 -0.651118 -1.324513 -0.431785 14 8 0 -2.958643 0.000002 -0.568263 15 8 0 -1.715473 -0.000002 1.587973 16 1 0 -0.745680 2.248862 0.169058 17 1 0 -0.887494 1.645720 -1.464636 18 1 0 -0.745681 -2.248862 0.169051 19 1 0 -0.887495 -1.645715 -1.464641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403959 0.000000 3 C 2.409425 1.390393 0.000000 4 C 2.791229 2.440079 1.423631 0.000000 5 C 2.431124 2.824320 2.440079 1.390393 0.000000 6 C 1.394766 2.431124 2.791229 2.409425 1.403959 7 H 1.089493 2.158861 3.394630 3.880598 3.416834 8 H 2.166411 1.088219 2.158476 3.431935 3.912520 9 H 3.415867 3.912520 3.431935 2.158476 1.088219 10 H 2.156579 3.416834 3.880598 3.394630 2.158861 11 S 4.828878 3.868605 2.554705 2.554705 3.868605 12 C 4.275016 3.747615 2.449826 1.493455 2.561819 13 C 3.818506 2.561819 1.493455 2.449826 3.747615 14 O 6.113031 5.070195 3.741739 3.741739 5.070195 15 O 5.064355 4.233949 3.168924 3.168924 4.233949 16 H 4.826615 4.520878 3.334919 2.172230 2.781246 17 H 4.865680 4.343639 3.064916 2.169775 3.093725 18 H 4.125886 2.781246 2.172230 3.334919 4.520879 19 H 4.368531 3.093725 2.169775 3.064916 4.343639 6 7 8 9 10 6 C 0.000000 7 H 2.156579 0.000000 8 H 3.415867 2.486848 0.000000 9 H 2.166411 4.313171 5.000704 0.000000 10 H 1.089493 2.483456 4.313171 2.486848 0.000000 11 S 4.828878 5.838576 4.389750 4.389750 5.838576 12 C 3.818506 5.363029 4.606655 2.823873 4.709919 13 C 4.275016 4.709919 2.823873 4.606655 5.363029 14 O 6.113031 7.122718 5.480221 5.480221 7.122718 15 O 5.064355 5.991831 4.713764 4.713764 5.991831 16 H 4.125886 5.893899 5.442750 2.670531 4.854704 17 H 4.368531 5.944419 5.172403 3.208467 5.211716 18 H 4.826615 4.854704 2.670531 5.442750 5.893899 19 H 4.865680 5.211716 3.208467 5.172403 5.944419 11 12 13 14 15 11 S 0.000000 12 C 1.785315 0.000000 13 C 1.785315 2.649028 0.000000 14 O 1.444578 2.664139 2.664139 0.000000 15 O 1.445149 2.639432 2.639432 2.488940 0.000000 16 H 2.443596 1.106511 3.624771 3.240096 2.830407 17 H 2.440231 1.107174 3.153560 2.793122 3.565441 18 H 2.443596 3.624771 1.106511 3.240096 2.830407 19 H 2.440231 3.153559 1.107174 2.793123 3.565441 16 17 18 19 16 H 0.000000 17 H 1.747240 0.000000 18 H 4.497724 4.225732 0.000000 19 H 4.225732 3.291434 1.747240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881852 0.7063925 0.6296424 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6976924177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.958267607930E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000546620 -0.000011787 -0.001251125 2 6 0.000344951 0.000036513 -0.000141890 3 6 0.000172302 0.000000614 0.000835126 4 6 0.000172301 -0.000000617 0.000835132 5 6 0.000344950 -0.000036513 -0.000141887 6 6 0.000546621 0.000011790 -0.001251130 7 1 0.000048389 0.000004054 -0.000183260 8 1 0.000028439 0.000003103 -0.000013213 9 1 0.000028439 -0.000003103 -0.000013212 10 1 0.000048389 -0.000004054 -0.000183262 11 16 -0.000803184 0.000000001 0.000198926 12 6 0.000182449 0.000123976 0.001323863 13 6 0.000182449 -0.000123980 0.001323864 14 8 0.000827749 0.000000002 -0.001983297 15 8 -0.002781948 0.000000001 0.000013102 16 1 0.000024809 -0.000042896 0.000170239 17 1 0.000030733 0.000084851 0.000145893 18 1 0.000024809 0.000042895 0.000170240 19 1 0.000030732 -0.000084851 0.000145893 ------------------------------------------------------------------- Cartesian Forces: Max 0.002781948 RMS 0.000625546 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 = 0.005584215 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.21053 # 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 3.081361 -0.697397 0.096312 2 6 0 1.893296 -1.412025 -0.124552 3 6 0 0.708099 -0.711728 -0.320386 4 6 0 0.708099 0.711729 -0.320384 5 6 0 1.893297 1.412025 -0.124548 6 6 0 3.081361 0.697395 0.096314 7 1 0 4.007680 -1.241767 0.276822 8 1 0 1.899977 -2.500227 -0.120956 9 1 0 1.899978 2.500226 -0.120949 10 1 0 4.007680 1.241764 0.276826 11 16 0 -1.703564 0.000000 0.143454 12 6 0 -0.649561 1.325484 -0.420926 13 6 0 -0.649562 -1.325482 -0.420930 14 8 0 -2.953754 0.000002 -0.580556 15 8 0 -1.732505 -0.000002 1.588312 16 1 0 -0.743309 2.245822 0.186398 17 1 0 -0.884777 1.654462 -1.451731 18 1 0 -0.743311 -2.245822 0.186391 19 1 0 -0.884778 -1.654457 -1.451736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403914 0.000000 3 C 2.409609 1.390489 0.000000 4 C 2.791352 2.439954 1.423457 0.000000 5 C 2.431036 2.824050 2.439954 1.390489 0.000000 6 C 1.394792 2.431036 2.791352 2.409609 1.403914 7 H 1.089490 2.158867 3.394825 3.880726 3.416771 8 H 2.166350 1.088228 2.158489 3.431764 3.912259 9 H 3.415796 3.912259 3.431764 2.158489 1.088228 10 H 2.156617 3.416771 3.880726 3.394825 2.158867 11 S 4.835710 3.873376 2.556916 2.556916 3.873376 12 C 4.275437 3.748055 2.450221 1.493334 2.561534 13 C 3.818615 2.561534 1.493334 2.450221 3.748055 14 O 6.112866 5.069088 3.739440 3.739440 5.069088 15 O 5.087802 4.251370 3.179029 3.179029 4.251370 16 H 4.826879 4.519759 3.333244 2.171833 2.782732 17 H 4.863942 4.345393 3.068558 2.169319 3.088346 18 H 4.127208 2.782732 2.171833 3.333244 4.519759 19 H 4.363792 3.088346 2.169319 3.068558 4.345393 6 7 8 9 10 6 C 0.000000 7 H 2.156617 0.000000 8 H 3.415796 2.486837 0.000000 9 H 2.166350 4.313136 5.000453 0.000000 10 H 1.089490 2.483531 4.313136 2.486837 0.000000 11 S 4.835710 5.846202 4.393922 4.393923 5.846202 12 C 3.818614 5.363536 4.607189 2.823147 4.709964 13 C 4.275437 4.709964 2.823147 4.607189 5.363536 14 O 6.112866 7.123107 5.479150 5.479150 7.123107 15 O 5.087802 6.017616 4.729445 4.729445 6.017617 16 H 4.127208 5.894349 5.441177 2.673229 4.856770 17 H 4.363792 5.942405 5.175641 3.200181 5.205225 18 H 4.826879 4.856770 2.673229 5.441177 5.894349 19 H 4.863942 5.205225 3.200181 5.175641 5.942404 11 12 13 14 15 11 S 0.000000 12 C 1.785036 0.000000 13 C 1.785036 2.650966 0.000000 14 O 1.444703 2.663023 2.663023 0.000000 15 O 1.445147 2.639454 2.639454 2.489063 0.000000 16 H 2.442877 1.106640 3.623789 3.243145 2.826233 17 H 2.439728 1.107300 3.161953 2.788701 3.563391 18 H 2.442877 3.623789 1.106640 3.243145 2.826233 19 H 2.439728 3.161953 1.107300 2.788701 3.563391 16 17 18 19 16 H 0.000000 17 H 1.747337 0.000000 18 H 4.491644 4.232691 0.000000 19 H 4.232691 3.308919 1.747337 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904286 0.7048848 0.6281771 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6128955892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.961436371614E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000510863 -0.000011743 -0.001207079 2 6 0.000326166 0.000035712 -0.000140188 3 6 0.000166355 0.000000173 0.000802395 4 6 0.000166356 -0.000000175 0.000802389 5 6 0.000326166 -0.000035713 -0.000140189 6 6 0.000510861 0.000011746 -0.001207070 7 1 0.000044328 0.000004017 -0.000176502 8 1 0.000026854 0.000003039 -0.000013042 9 1 0.000026854 -0.000003039 -0.000013042 10 1 0.000044327 -0.000004016 -0.000176500 11 16 -0.000758615 -0.000000001 0.000194214 12 6 0.000175565 0.000119635 0.001287511 13 6 0.000175565 -0.000119639 0.001287512 14 8 0.000834597 0.000000002 -0.001905569 15 8 -0.002683342 0.000000003 -0.000012437 16 1 0.000024217 -0.000043306 0.000165285 17 1 0.000029333 0.000082322 0.000143515 18 1 0.000024216 0.000043305 0.000165284 19 1 0.000029334 -0.000082322 0.000143514 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683342 RMS 0.000603573 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 = 0.005837164 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.45484 # 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 3.085707 -0.697411 0.086127 2 6 0 1.895975 -1.411892 -0.125764 3 6 0 0.709348 -0.711641 -0.313634 4 6 0 0.709348 0.711642 -0.313632 5 6 0 1.895976 1.411891 -0.125760 6 6 0 3.085708 0.697409 0.086129 7 1 0 4.013402 -1.241803 0.259341 8 1 0 1.902632 -2.500103 -0.122289 9 1 0 1.902633 2.500102 -0.122282 10 1 0 4.013402 1.241800 0.259344 11 16 0 -1.705828 0.000000 0.144019 12 6 0 -0.648007 1.326449 -0.409993 13 6 0 -0.648008 -1.326448 -0.409997 14 8 0 -2.948654 0.000002 -0.592799 15 8 0 -1.749521 -0.000002 1.588508 16 1 0 -0.740918 2.242669 0.203885 17 1 0 -0.882110 1.663283 -1.438646 18 1 0 -0.740919 -2.242669 0.203878 19 1 0 -0.882110 -1.663278 -1.438651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403868 0.000000 3 C 2.409791 1.390586 0.000000 4 C 2.791472 2.439831 1.423283 0.000000 5 C 2.430949 2.823783 2.439831 1.390586 0.000000 6 C 1.394819 2.430949 2.791472 2.409791 1.403868 7 H 1.089488 2.158873 3.395017 3.880852 3.416707 8 H 2.166288 1.088237 2.158502 3.431595 3.912001 9 H 3.415726 3.912001 3.431595 2.158502 1.088237 10 H 2.156655 3.416707 3.880852 3.395017 2.158873 11 S 4.842370 3.878042 2.559093 2.559093 3.878042 12 C 4.275835 3.748485 2.450614 1.493214 2.561237 13 C 3.818698 2.561237 1.493214 2.450614 3.748485 14 O 6.112351 5.067741 3.737024 3.737024 5.067741 15 O 5.111062 4.268700 3.189139 3.189139 4.268700 16 H 4.827110 4.518593 3.331523 2.171437 2.784253 17 H 4.862240 4.347196 3.072240 2.168875 3.082957 18 H 4.128530 2.784253 2.171437 3.331523 4.518594 19 H 4.359062 3.082957 2.168875 3.072240 4.347196 6 7 8 9 10 6 C 0.000000 7 H 2.156655 0.000000 8 H 3.415726 2.486827 0.000000 9 H 2.166288 4.313100 5.000205 0.000000 10 H 1.089488 2.483604 4.313100 2.486827 0.000000 11 S 4.842370 5.853628 4.398001 4.398002 5.853628 12 C 3.818698 5.364015 4.607714 2.822411 4.709980 13 C 4.275835 4.709980 2.822411 4.607714 5.364015 14 O 6.112351 7.123092 5.477853 5.477853 7.123092 15 O 5.111062 6.043181 4.745055 4.745055 6.043181 16 H 4.128530 5.894758 5.439543 2.676008 4.858845 17 H 4.359062 5.940431 5.178934 3.191845 5.198736 18 H 4.827110 4.858845 2.676008 5.439543 5.894758 19 H 4.862240 5.198736 3.191845 5.178934 5.940430 11 12 13 14 15 11 S 0.000000 12 C 1.784764 0.000000 13 C 1.784764 2.652897 0.000000 14 O 1.444824 2.661927 2.661927 0.000000 15 O 1.445149 2.639472 2.639472 2.489180 0.000000 16 H 2.442171 1.106769 3.622716 3.246284 2.822062 17 H 2.439232 1.107424 3.170396 2.784343 3.561261 18 H 2.442171 3.622716 1.106769 3.246284 2.822062 19 H 2.439232 3.170396 1.107424 2.784343 3.561261 16 17 18 19 16 H 0.000000 17 H 1.747436 0.000000 18 H 4.485338 4.239609 0.000000 19 H 4.239609 3.326561 1.747436 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925866 0.7034167 0.6267511 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5301874300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.964495157736E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000476643 -0.000011684 -0.001163813 2 6 0.000307963 0.000034921 -0.000138236 3 6 0.000160423 -0.000000282 0.000770505 4 6 0.000160422 0.000000280 0.000770512 5 6 0.000307962 -0.000034921 -0.000138232 6 6 0.000476644 0.000011687 -0.001163820 7 1 0.000040457 0.000003981 -0.000169886 8 1 0.000025320 0.000002976 -0.000012844 9 1 0.000025319 -0.000002976 -0.000012843 10 1 0.000040458 -0.000003980 -0.000169888 11 16 -0.000715812 0.000000001 0.000189285 12 6 0.000168762 0.000115269 0.001251166 13 6 0.000168762 -0.000115273 0.001251166 14 8 0.000839475 0.000000002 -0.001829163 15 8 -0.002586010 0.000000001 -0.000036662 16 1 0.000023612 -0.000043677 0.000160284 17 1 0.000027995 0.000079749 0.000141092 18 1 0.000023613 0.000043676 0.000160285 19 1 0.000027994 -0.000079750 0.000141092 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586010 RMS 0.000582008 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 = 0.006107269 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.69915 # 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 3.089914 -0.697425 0.075951 2 6 0 1.898594 -1.411760 -0.127001 3 6 0 0.710592 -0.711555 -0.306914 4 6 0 0.710593 0.711556 -0.306912 5 6 0 1.898594 1.411760 -0.126997 6 6 0 3.089915 0.697423 0.075953 7 1 0 4.018920 -1.241839 0.241901 8 1 0 1.905223 -2.499980 -0.123649 9 1 0 1.905225 2.499980 -0.123642 10 1 0 4.018921 1.241836 0.241904 11 16 0 -1.708033 0.000000 0.144589 12 6 0 -0.646456 1.327409 -0.398984 13 6 0 -0.646456 -1.327408 -0.398988 14 8 0 -2.943343 0.000002 -0.604989 15 8 0 -1.766517 -0.000002 1.588559 16 1 0 -0.738506 2.239400 0.221515 17 1 0 -0.879491 1.672179 -1.425380 18 1 0 -0.738507 -2.239400 0.221508 19 1 0 -0.879492 -1.672174 -1.425385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403820 0.000000 3 C 2.409971 1.390684 0.000000 4 C 2.791591 2.439710 1.423111 0.000000 5 C 2.430862 2.823520 2.439710 1.390684 0.000000 6 C 1.394848 2.430862 2.791591 2.409971 1.403820 7 H 1.089485 2.158876 3.395207 3.880976 3.416643 8 H 2.166227 1.088245 2.158517 3.431427 3.911747 9 H 3.415658 3.911747 3.431427 2.158517 1.088245 10 H 2.156693 3.416643 3.880976 3.395207 2.158876 11 S 4.848857 3.882600 2.561233 2.561233 3.882601 12 C 4.276211 3.748907 2.451006 1.493095 2.560932 13 C 3.818758 2.560932 1.493095 2.451006 3.748907 14 O 6.111487 5.066152 3.734489 3.734489 5.066152 15 O 5.134131 4.285935 3.199249 3.199249 4.285935 16 H 4.827311 4.517381 3.329753 2.171043 2.785812 17 H 4.860576 4.349048 3.075958 2.168441 3.077560 18 H 4.129853 2.785812 2.171043 3.329753 4.517381 19 H 4.354346 3.077560 2.168441 3.075958 4.349048 6 7 8 9 10 6 C 0.000000 7 H 2.156693 0.000000 8 H 3.415658 2.486818 0.000000 9 H 2.166227 4.313065 4.999960 0.000000 10 H 1.089485 2.483674 4.313065 2.486818 0.000000 11 S 4.848857 5.860856 4.401986 4.401986 5.860856 12 C 3.818758 5.364467 4.608230 2.821667 4.709968 13 C 4.276211 4.709968 2.821667 4.608230 5.364467 14 O 6.111487 7.122675 5.476330 5.476330 7.122675 15 O 5.134131 6.068519 4.760590 4.760591 6.068519 16 H 4.129853 5.895129 5.437846 2.678871 4.860932 17 H 4.354346 5.938498 5.182282 3.183460 5.192251 18 H 4.827311 4.860932 2.678871 5.437846 5.895129 19 H 4.860576 5.192251 3.183460 5.182282 5.938498 11 12 13 14 15 11 S 0.000000 12 C 1.784498 0.000000 13 C 1.784498 2.654817 0.000000 14 O 1.444942 2.660854 2.660854 0.000000 15 O 1.445154 2.639486 2.639486 2.489292 0.000000 16 H 2.441477 1.106896 3.621549 3.249511 2.817895 17 H 2.438743 1.107547 3.178884 2.780055 3.559049 18 H 2.441477 3.621549 1.106896 3.249511 2.817895 19 H 2.438743 3.178884 1.107547 2.780055 3.559049 16 17 18 19 16 H 0.000000 17 H 1.747536 0.000000 18 H 4.478800 4.246477 0.000000 19 H 4.246477 3.344353 1.747536 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946610 0.7019881 0.6253638 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4495724292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.967445913672E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000443920 -0.000011618 -0.001121350 2 6 0.000290349 0.000034140 -0.000136056 3 6 0.000154513 -0.000000742 0.000739454 4 6 0.000154513 0.000000739 0.000739448 5 6 0.000290350 -0.000034140 -0.000136058 6 6 0.000443918 0.000011622 -0.001121341 7 1 0.000036774 0.000003946 -0.000163416 8 1 0.000023836 0.000002914 -0.000012621 9 1 0.000023836 -0.000002914 -0.000012621 10 1 0.000036773 -0.000003945 -0.000163414 11 16 -0.000674729 -0.000000001 0.000184185 12 6 0.000162047 0.000110890 0.001214859 13 6 0.000162047 -0.000110894 0.001214860 14 8 0.000842455 0.000000002 -0.001754119 15 8 -0.002490022 0.000000003 -0.000059560 16 1 0.000022999 -0.000044008 0.000155248 17 1 0.000026712 0.000077137 0.000138628 18 1 0.000022998 0.000044007 0.000155247 19 1 0.000026713 -0.000077136 0.000138627 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490022 RMS 0.000560850 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 = 0.006395575 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.94346 # 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 3.093983 -0.697440 0.065784 2 6 0 1.901151 -1.411630 -0.128262 3 6 0 0.711830 -0.711469 -0.300225 4 6 0 0.711831 0.711470 -0.300223 5 6 0 1.901151 1.411630 -0.128258 6 6 0 3.093983 0.697438 0.065786 7 1 0 4.024237 -1.241873 0.224502 8 1 0 1.907751 -2.499859 -0.125034 9 1 0 1.907753 2.499859 -0.125027 10 1 0 4.024238 1.241870 0.224506 11 16 0 -1.710179 0.000000 0.145163 12 6 0 -0.644907 1.328364 -0.387901 13 6 0 -0.644908 -1.328362 -0.387905 14 8 0 -2.937823 0.000002 -0.617125 15 8 0 -1.783488 -0.000002 1.588464 16 1 0 -0.736075 2.236013 0.239284 17 1 0 -0.876920 1.681146 -1.411933 18 1 0 -0.736077 -2.236013 0.239277 19 1 0 -0.876921 -1.681141 -1.411939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403770 0.000000 3 C 2.410147 1.390784 0.000000 4 C 2.791709 2.439591 1.422939 0.000000 5 C 2.430776 2.823260 2.439591 1.390784 0.000000 6 C 1.394878 2.430776 2.791709 2.410147 1.403770 7 H 1.089483 2.158879 3.395395 3.881098 3.416579 8 H 2.166165 1.088254 2.158531 3.431261 3.911496 9 H 3.415592 3.911496 3.431261 2.158531 1.088254 10 H 2.156732 3.416579 3.881098 3.395395 2.158879 11 S 4.855173 3.887051 2.563336 2.563336 3.887051 12 C 4.276565 3.749319 2.451396 1.492978 2.560618 13 C 3.818796 2.560618 1.492978 2.451396 3.749319 14 O 6.110275 5.064322 3.731834 3.731834 5.064322 15 O 5.157005 4.303070 3.209353 3.209353 4.303070 16 H 4.827483 4.516121 3.327935 2.170652 2.787411 17 H 4.858949 4.350948 3.079713 2.168018 3.072156 18 H 4.131182 2.787411 2.170652 3.327935 4.516121 19 H 4.349645 3.072156 2.168018 3.079713 4.350948 6 7 8 9 10 6 C 0.000000 7 H 2.156732 0.000000 8 H 3.415592 2.486809 0.000000 9 H 2.166165 4.313031 4.999718 0.000000 10 H 1.089483 2.483744 4.313031 2.486809 0.000000 11 S 4.855173 5.867886 4.405874 4.405874 5.867886 12 C 3.818796 5.364892 4.608737 2.820918 4.709930 13 C 4.276565 4.709930 2.820918 4.608737 5.364892 14 O 6.110275 7.121858 5.474582 5.474582 7.121858 15 O 5.157005 6.093629 4.776046 4.776046 6.093629 16 H 4.131182 5.895463 5.436086 2.681821 4.863036 17 H 4.349645 5.936607 5.185683 3.175031 5.185774 18 H 4.827483 4.863036 2.681821 5.436086 5.895463 19 H 4.858949 5.185774 3.175031 5.185683 5.936607 11 12 13 14 15 11 S 0.000000 12 C 1.784240 0.000000 13 C 1.784240 2.656726 0.000000 14 O 1.445057 2.659803 2.659803 0.000000 15 O 1.445161 2.639496 2.639496 2.489399 0.000000 16 H 2.440797 1.107023 3.620283 3.252825 2.813738 17 H 2.438262 1.107667 3.187413 2.775839 3.556755 18 H 2.440797 3.620283 1.107023 3.252825 2.813738 19 H 2.438262 3.187413 1.107667 2.775839 3.556755 16 17 18 19 16 H 0.000000 17 H 1.747637 0.000000 18 H 4.472026 4.253289 0.000000 19 H 4.253289 3.362287 1.747637 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966536 0.7005989 0.6240153 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3710543845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.970290583598E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000412652 -0.000011542 -0.001079652 2 6 0.000273322 0.000033370 -0.000133686 3 6 0.000148642 -0.000001208 0.000709194 4 6 0.000148641 0.000001206 0.000709199 5 6 0.000273321 -0.000033370 -0.000133682 6 6 0.000412653 0.000011544 -0.001079660 7 1 0.000033270 0.000003912 -0.000157080 8 1 0.000022405 0.000002852 -0.000012378 9 1 0.000022405 -0.000002852 -0.000012378 10 1 0.000033270 -0.000003912 -0.000157082 11 16 -0.000635328 0.000000001 0.000178951 12 6 0.000155426 0.000106507 0.001178623 13 6 0.000155426 -0.000106510 0.001178622 14 8 0.000843610 0.000000002 -0.001680470 15 8 -0.002395436 0.000000000 -0.000081124 16 1 0.000022376 -0.000044298 0.000150177 17 1 0.000025485 0.000074488 0.000136123 18 1 0.000022377 0.000044298 0.000150179 19 1 0.000025484 -0.000074490 0.000136123 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395436 RMS 0.000540100 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 = 0.006703431 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.18778 # 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 3.097913 -0.697455 0.055626 2 6 0 1.903645 -1.411502 -0.129547 3 6 0 0.713061 -0.711384 -0.293569 4 6 0 0.713062 0.711385 -0.293566 5 6 0 1.903646 1.411501 -0.129543 6 6 0 3.097914 0.697454 0.055628 7 1 0 4.029354 -1.241907 0.207145 8 1 0 1.910215 -2.499740 -0.126443 9 1 0 1.910216 2.499739 -0.126436 10 1 0 4.029355 1.241904 0.207148 11 16 0 -1.712267 0.000000 0.145740 12 6 0 -0.643363 1.329311 -0.376744 13 6 0 -0.643364 -1.329310 -0.376748 14 8 0 -2.932093 0.000002 -0.629203 15 8 0 -1.800433 -0.000002 1.588220 16 1 0 -0.733626 2.232506 0.257187 17 1 0 -0.874397 1.690180 -1.398306 18 1 0 -0.733628 -2.232506 0.257181 19 1 0 -0.874398 -1.690175 -1.398311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403719 0.000000 3 C 2.410321 1.390884 0.000000 4 C 2.791824 2.439475 1.422769 0.000000 5 C 2.430691 2.823003 2.439475 1.390884 0.000000 6 C 1.394909 2.430691 2.791824 2.410321 1.403719 7 H 1.089480 2.158880 3.395580 3.881218 3.416514 8 H 2.166104 1.088262 2.158547 3.431097 3.911248 9 H 3.415527 3.911248 3.431097 2.158547 1.088262 10 H 2.156770 3.416514 3.881218 3.395580 2.158880 11 S 4.861316 3.891393 2.565400 2.565400 3.891393 12 C 4.276900 3.749722 2.451784 1.492863 2.560296 13 C 3.818814 2.560296 1.492863 2.451784 3.749722 14 O 6.108716 5.062248 3.729057 3.729057 5.062248 15 O 5.179680 4.320099 3.219449 3.219449 4.320099 16 H 4.827628 4.514815 3.326068 2.170264 2.789053 17 H 4.857362 4.352895 3.083501 2.167606 3.066748 18 H 4.132519 2.789053 2.170264 3.326068 4.514815 19 H 4.344960 3.066748 2.167606 3.083501 4.352895 6 7 8 9 10 6 C 0.000000 7 H 2.156770 0.000000 8 H 3.415527 2.486800 0.000000 9 H 2.166104 4.312996 4.999479 0.000000 10 H 1.089480 2.483811 4.312996 2.486800 0.000000 11 S 4.861316 5.874718 4.409666 4.409666 5.874718 12 C 3.818814 5.365293 4.609235 2.820164 4.709869 13 C 4.276900 4.709869 2.820164 4.609235 5.365293 14 O 6.108716 7.120643 5.472606 5.472606 7.120643 15 O 5.179680 6.118506 4.791416 4.791416 6.118506 16 H 4.132519 5.895764 5.434263 2.684862 4.865160 17 H 4.344960 5.934760 5.189136 3.166561 5.179307 18 H 4.827629 4.865160 2.684862 5.434263 5.895764 19 H 4.857362 5.179307 3.166562 5.189136 5.934760 11 12 13 14 15 11 S 0.000000 12 C 1.783988 0.000000 13 C 1.783988 2.658621 0.000000 14 O 1.445168 2.658775 2.658775 0.000000 15 O 1.445172 2.639502 2.639502 2.489501 0.000000 16 H 2.440131 1.107148 3.618916 3.256227 2.809594 17 H 2.437788 1.107787 3.195978 2.771702 3.554377 18 H 2.440131 3.618916 1.107148 3.256227 2.809593 19 H 2.437788 3.195978 1.107787 2.771703 3.554377 16 17 18 19 16 H 0.000000 17 H 1.747739 0.000000 18 H 4.465012 4.260037 0.000000 19 H 4.260037 3.380355 1.747739 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985662 0.6992489 0.6227052 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2946370411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.973031106641E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000382820 -0.000011430 -0.001038746 2 6 0.000256852 0.000032607 -0.000131139 3 6 0.000142830 -0.000001697 0.000679729 4 6 0.000142830 0.000001694 0.000679724 5 6 0.000256853 -0.000032607 -0.000131141 6 6 0.000382819 0.000011433 -0.001038738 7 1 0.000029947 0.000003878 -0.000150884 8 1 0.000021022 0.000002792 -0.000012116 9 1 0.000021022 -0.000002792 -0.000012117 10 1 0.000029946 -0.000003877 -0.000150882 11 16 -0.000597604 -0.000000001 0.000173603 12 6 0.000148910 0.000102132 0.001142484 13 6 0.000148910 -0.000102136 0.001142486 14 8 0.000843023 0.000000002 -0.001608237 15 8 -0.002302299 0.000000003 -0.000101350 16 1 0.000021748 -0.000044546 0.000145082 17 1 0.000024312 0.000071810 0.000133582 18 1 0.000021747 0.000044545 0.000145081 19 1 0.000024313 -0.000071809 0.000133581 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302299 RMS 0.000519757 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 = 0.007031976 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.43209 # 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 3.101706 -0.697471 0.045478 2 6 0 1.906076 -1.411376 -0.130855 3 6 0 0.714285 -0.711300 -0.286943 4 6 0 0.714285 0.711300 -0.286941 5 6 0 1.906077 1.411375 -0.130851 6 6 0 3.101706 0.697470 0.045480 7 1 0 4.034272 -1.241940 0.189829 8 1 0 1.912613 -2.499623 -0.127874 9 1 0 1.912614 2.499622 -0.127867 10 1 0 4.034273 1.241937 0.189833 11 16 0 -1.714295 0.000000 0.146320 12 6 0 -0.641822 1.330251 -0.365516 13 6 0 -0.641823 -1.330249 -0.365520 14 8 0 -2.926154 0.000002 -0.641220 15 8 0 -1.817348 -0.000002 1.587827 16 1 0 -0.731160 2.228876 0.275221 17 1 0 -0.871920 1.699278 -1.384498 18 1 0 -0.731162 -2.228877 0.275214 19 1 0 -0.871921 -1.699273 -1.384503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403668 0.000000 3 C 2.410493 1.390984 0.000000 4 C 2.791938 2.439361 1.422600 0.000000 5 C 2.430608 2.822751 2.439361 1.390984 0.000000 6 C 1.394941 2.430608 2.791938 2.410493 1.403668 7 H 1.089478 2.158880 3.395763 3.881336 3.416450 8 H 2.166043 1.088271 2.158562 3.430936 3.911004 9 H 3.415464 3.911004 3.430936 2.158562 1.088271 10 H 2.156809 3.416450 3.881336 3.395763 2.158880 11 S 4.867288 3.895625 2.567423 2.567423 3.895625 12 C 4.277216 3.750116 2.452168 1.492749 2.559969 13 C 3.818813 2.559969 1.492749 2.452168 3.750116 14 O 6.106809 5.059932 3.726159 3.726159 5.059932 15 O 5.202153 4.337019 3.229531 3.229531 4.337019 16 H 4.827748 4.513463 3.324150 2.169879 2.790739 17 H 4.855815 4.354888 3.087322 2.167205 3.061338 18 H 4.133867 2.790739 2.169879 3.324150 4.513463 19 H 4.340295 3.061338 2.167205 3.087322 4.354888 6 7 8 9 10 6 C 0.000000 7 H 2.156809 0.000000 8 H 3.415464 2.486793 0.000000 9 H 2.166043 4.312962 4.999245 0.000000 10 H 1.089478 2.483876 4.312962 2.486793 0.000000 11 S 4.867288 5.881354 4.413361 4.413361 5.881354 12 C 3.818813 5.365671 4.609723 2.819406 4.709785 13 C 4.277216 4.709785 2.819406 4.609723 5.365671 14 O 6.106809 7.119030 5.470403 5.470403 7.119030 15 O 5.202153 6.143147 4.806697 4.806698 6.143147 16 H 4.133867 5.896032 5.432377 2.687997 4.867308 17 H 4.340295 5.932958 5.192638 3.158054 5.172853 18 H 4.827748 4.867308 2.687997 5.432377 5.896032 19 H 4.855815 5.172853 3.158054 5.192638 5.932958 11 12 13 14 15 11 S 0.000000 12 C 1.783743 0.000000 13 C 1.783743 2.660500 0.000000 14 O 1.445276 2.657771 2.657771 0.000000 15 O 1.445186 2.639504 2.639504 2.489599 0.000000 16 H 2.439479 1.107273 3.617444 3.259715 2.805465 17 H 2.437322 1.107904 3.204574 2.767648 3.551915 18 H 2.439479 3.617444 1.107273 3.259715 2.805465 19 H 2.437322 3.204574 1.107904 2.767648 3.551915 16 17 18 19 16 H 0.000000 17 H 1.747843 0.000000 18 H 4.457753 4.266715 0.000000 19 H 4.266715 3.398551 1.747843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5004005 0.6979380 0.6214334 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2203227213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.975669413979E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000354353 -0.000011338 -0.000998602 2 6 0.000240999 0.000031861 -0.000128437 3 6 0.000137064 -0.000002167 0.000651026 4 6 0.000137063 0.000002166 0.000651031 5 6 0.000240998 -0.000031860 -0.000128434 6 6 0.000354354 0.000011340 -0.000998609 7 1 0.000026786 0.000003845 -0.000144821 8 1 0.000019693 0.000002733 -0.000011842 9 1 0.000019693 -0.000002733 -0.000011841 10 1 0.000026787 -0.000003845 -0.000144823 11 16 -0.000561446 0.000000002 0.000168184 12 6 0.000142494 0.000097770 0.001106468 13 6 0.000142494 -0.000097773 0.001106466 14 8 0.000840723 0.000000002 -0.001537460 15 8 -0.002210661 0.000000000 -0.000120248 16 1 0.000021113 -0.000044749 0.000139966 17 1 0.000023190 0.000069102 0.000131003 18 1 0.000021114 0.000044749 0.000139968 19 1 0.000023189 -0.000069104 0.000131004 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210661 RMS 0.000499818 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 = 0.007383544 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.67640 # 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 3.105360 -0.697488 0.035341 2 6 0 1.908443 -1.411252 -0.132185 3 6 0 0.715499 -0.711217 -0.280347 4 6 0 0.715500 0.711217 -0.280345 5 6 0 1.908444 1.411251 -0.132181 6 6 0 3.105361 0.697486 0.035343 7 1 0 4.038992 -1.241971 0.172555 8 1 0 1.914945 -2.499507 -0.129328 9 1 0 1.914946 2.499507 -0.129320 10 1 0 4.038992 1.241969 0.172559 11 16 0 -1.716264 0.000000 0.146902 12 6 0 -0.640286 1.331181 -0.354217 13 6 0 -0.640287 -1.331179 -0.354221 14 8 0 -2.920008 0.000002 -0.653175 15 8 0 -1.834229 -0.000002 1.587283 16 1 0 -0.728678 2.225122 0.293380 17 1 0 -0.869490 1.708435 -1.370509 18 1 0 -0.728679 -2.225122 0.293373 19 1 0 -0.869491 -1.708431 -1.370514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403615 0.000000 3 C 2.410661 1.391085 0.000000 4 C 2.792050 2.439250 1.422434 0.000000 5 C 2.430525 2.822503 2.439250 1.391085 0.000000 6 C 1.394974 2.430525 2.792050 2.410661 1.403615 7 H 1.089476 2.158879 3.395942 3.881451 3.416385 8 H 2.165982 1.088279 2.158578 3.430776 3.910765 9 H 3.415402 3.910765 3.430776 2.158578 1.088279 10 H 2.156847 3.416385 3.881451 3.395942 2.158879 11 S 4.873089 3.899746 2.569405 2.569405 3.899746 12 C 4.277513 3.750501 2.452549 1.492638 2.559636 13 C 3.818796 2.559636 1.492638 2.452549 3.750501 14 O 6.104556 5.057372 3.723136 3.723136 5.057372 15 O 5.224419 4.353824 3.239596 3.239596 4.353824 16 H 4.827845 4.512065 3.322182 2.169497 2.792472 17 H 4.854309 4.356926 3.091174 2.166816 3.055927 18 H 4.135228 2.792472 2.169497 3.322182 4.512065 19 H 4.335652 3.055927 2.166816 3.091174 4.356926 6 7 8 9 10 6 C 0.000000 7 H 2.156847 0.000000 8 H 3.415402 2.486786 0.000000 9 H 2.165982 4.312929 4.999014 0.000000 10 H 1.089476 2.483940 4.312929 2.486786 0.000000 11 S 4.873089 5.887794 4.416958 4.416958 5.887794 12 C 3.818796 5.366027 4.610201 2.818648 4.709682 13 C 4.277513 4.709682 2.818648 4.610201 5.366027 14 O 6.104556 7.117022 5.467973 5.467973 7.117022 15 O 5.224419 6.167549 4.821885 4.821885 6.167549 16 H 4.135228 5.896271 5.430428 2.691229 4.869484 17 H 4.335652 5.931200 5.196190 3.149512 5.166415 18 H 4.827845 4.869484 2.691229 5.430428 5.896271 19 H 4.854309 5.166415 3.149512 5.196190 5.931200 11 12 13 14 15 11 S 0.000000 12 C 1.783504 0.000000 13 C 1.783504 2.662360 0.000000 14 O 1.445380 2.656792 2.656792 0.000000 15 O 1.445203 2.639501 2.639501 2.489692 0.000000 16 H 2.438841 1.107396 3.615864 3.263288 2.801357 17 H 2.436865 1.108019 3.213197 2.763682 3.549368 18 H 2.438841 3.615864 1.107396 3.263288 2.801357 19 H 2.436865 3.213197 1.108019 2.763682 3.549368 16 17 18 19 16 H 0.000000 17 H 1.747947 0.000000 18 H 4.450244 4.273313 0.000000 19 H 4.273313 3.416866 1.747947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021583 0.6966661 0.6201996 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1481143615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.978207426686E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000327235 -0.000011241 -0.000959245 2 6 0.000225725 0.000031129 -0.000125587 3 6 0.000131366 -0.000002637 0.000623089 4 6 0.000131366 0.000002634 0.000623083 5 6 0.000225726 -0.000031129 -0.000125589 6 6 0.000327233 0.000011244 -0.000959237 7 1 0.000023790 0.000003813 -0.000138895 8 1 0.000018415 0.000002674 -0.000011553 9 1 0.000018415 -0.000002674 -0.000011554 10 1 0.000023790 -0.000003813 -0.000138894 11 16 -0.000526853 -0.000000003 0.000162712 12 6 0.000136188 0.000093432 0.001070595 13 6 0.000136189 -0.000093437 0.001070597 14 8 0.000836788 0.000000002 -0.001468151 15 8 -0.002120555 0.000000004 -0.000137824 16 1 0.000020476 -0.000044909 0.000134837 17 1 0.000022116 0.000066373 0.000128391 18 1 0.000020475 0.000044907 0.000134834 19 1 0.000022117 -0.000066371 0.000128390 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120555 RMS 0.000480281 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 = 0.007759421 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.92071 # 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 3.108878 -0.697504 0.025215 2 6 0 1.910745 -1.411130 -0.133536 3 6 0 0.716704 -0.711134 -0.273782 4 6 0 0.716705 0.711135 -0.273780 5 6 0 1.910746 1.411129 -0.133532 6 6 0 3.108878 0.697503 0.025217 7 1 0 4.043515 -1.242002 0.155323 8 1 0 1.917210 -2.499394 -0.130802 9 1 0 1.917211 2.499393 -0.130795 10 1 0 4.043516 1.242000 0.155326 11 16 0 -1.718174 0.000000 0.147486 12 6 0 -0.638755 1.332100 -0.342848 13 6 0 -0.638756 -1.332099 -0.342852 14 8 0 -2.913654 0.000002 -0.665065 15 8 0 -1.851072 -0.000002 1.586586 16 1 0 -0.726181 2.221241 0.311659 17 1 0 -0.867105 1.717648 -1.356340 18 1 0 -0.726182 -2.221241 0.311653 19 1 0 -0.867106 -1.717643 -1.356345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403562 0.000000 3 C 2.410825 1.391185 0.000000 4 C 2.792159 2.439141 1.422269 0.000000 5 C 2.430444 2.822259 2.439141 1.391185 0.000000 6 C 1.395007 2.430444 2.792159 2.410825 1.403562 7 H 1.089474 2.158877 3.396119 3.881564 3.416321 8 H 2.165922 1.088287 2.158594 3.430619 3.910530 9 H 3.415342 3.910530 3.430619 2.158594 1.088287 10 H 2.156885 3.416321 3.881564 3.396119 2.158877 11 S 4.878718 3.903756 2.571344 2.571344 3.903756 12 C 4.277794 3.750877 2.452926 1.492528 2.559300 13 C 3.818762 2.559300 1.492528 2.452926 3.750877 14 O 6.101958 5.054567 3.719989 3.719989 5.054567 15 O 5.246474 4.370512 3.249639 3.249639 4.370512 16 H 4.827919 4.510620 3.320163 2.169119 2.794254 17 H 4.852844 4.359008 3.095055 2.166439 3.050519 18 H 4.136605 2.794254 2.169119 3.320163 4.510620 19 H 4.331032 3.050519 2.166439 3.095055 4.359008 6 7 8 9 10 6 C 0.000000 7 H 2.156885 0.000000 8 H 3.415342 2.486780 0.000000 9 H 2.165922 4.312896 4.998787 0.000000 10 H 1.089474 2.484002 4.312896 2.486780 0.000000 11 S 4.878718 5.894038 4.420456 4.420456 5.894038 12 C 3.818762 5.366361 4.610669 2.817890 4.709560 13 C 4.277794 4.709560 2.817890 4.610669 5.366361 14 O 6.101958 7.114620 5.465314 5.465314 7.114620 15 O 5.246474 6.191707 4.836975 4.836975 6.191707 16 H 4.136605 5.896481 5.428414 2.694560 4.871689 17 H 4.331032 5.929489 5.199788 3.140940 5.159997 18 H 4.827919 4.871689 2.694560 5.428414 5.896481 19 H 4.852844 5.159997 3.140940 5.199788 5.929489 11 12 13 14 15 11 S 0.000000 12 C 1.783273 0.000000 13 C 1.783273 2.664199 0.000000 14 O 1.445480 2.655838 2.655838 0.000000 15 O 1.445223 2.639493 2.639493 2.489781 0.000000 16 H 2.438219 1.107517 3.614174 3.266945 2.797273 17 H 2.436416 1.108132 3.221841 2.759807 3.546734 18 H 2.438219 3.614174 1.107517 3.266945 2.797273 19 H 2.436416 3.221841 1.108132 2.759807 3.546734 16 17 18 19 16 H 0.000000 17 H 1.748052 0.000000 18 H 4.442482 4.279826 0.000000 19 H 4.279826 3.435291 1.748052 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038412 0.6954330 0.6190037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0780141833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.980647052554E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000301428 -0.000011134 -0.000920645 2 6 0.000211027 0.000030411 -0.000122613 3 6 0.000125747 -0.000003109 0.000595883 4 6 0.000125746 0.000003108 0.000595890 5 6 0.000211026 -0.000030411 -0.000122610 6 6 0.000301428 0.000011136 -0.000920652 7 1 0.000020953 0.000003782 -0.000133098 8 1 0.000017187 0.000002617 -0.000011255 9 1 0.000017187 -0.000002617 -0.000011254 10 1 0.000020953 -0.000003781 -0.000133099 11 16 -0.000493790 0.000000003 0.000157199 12 6 0.000129995 0.000089128 0.001034893 13 6 0.000129995 -0.000089131 0.001034891 14 8 0.000831281 0.000000001 -0.001400322 15 8 -0.002032014 -0.000000001 -0.000154085 16 1 0.000019833 -0.000045019 0.000129693 17 1 0.000021092 0.000063620 0.000125743 18 1 0.000019834 0.000045020 0.000129696 19 1 0.000021091 -0.000063623 0.000125744 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032014 RMS 0.000461143 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 = 0.008161577 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.16502 # 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 3.112258 -0.697521 0.015100 2 6 0 1.912981 -1.411011 -0.134908 3 6 0 0.717899 -0.711053 -0.267247 4 6 0 0.717899 0.711053 -0.267245 5 6 0 1.912982 1.411010 -0.134904 6 6 0 3.112258 0.697520 0.015102 7 1 0 4.047843 -1.242032 0.138133 8 1 0 1.919407 -2.499283 -0.132296 9 1 0 1.919409 2.499282 -0.132289 10 1 0 4.047843 1.242030 0.138136 11 16 0 -1.720024 0.000000 0.148072 12 6 0 -0.637229 1.333008 -0.331412 13 6 0 -0.637230 -1.333007 -0.331416 14 8 0 -2.907094 0.000002 -0.676887 15 8 0 -1.867876 -0.000002 1.585735 16 1 0 -0.723669 2.217231 0.330055 17 1 0 -0.864765 1.726912 -1.341991 18 1 0 -0.723670 -2.217232 0.330048 19 1 0 -0.864766 -1.726907 -1.341996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403508 0.000000 3 C 2.410987 1.391286 0.000000 4 C 2.792267 2.439035 1.422106 0.000000 5 C 2.430364 2.822021 2.439035 1.391286 0.000000 6 C 1.395041 2.430364 2.792267 2.410987 1.403508 7 H 1.089472 2.158874 3.396292 3.881675 3.416257 8 H 2.165863 1.088294 2.158611 3.430465 3.910299 9 H 3.415284 3.910299 3.430465 2.158611 1.088294 10 H 2.156923 3.416257 3.881675 3.396292 2.158874 11 S 4.884176 3.907654 2.573239 2.573239 3.907654 12 C 4.278058 3.751244 2.453299 1.492421 2.558960 13 C 3.818714 2.558960 1.492421 2.453299 3.751244 14 O 6.099015 5.051517 3.716716 3.716716 5.051517 15 O 5.268317 4.387076 3.259657 3.259657 4.387076 16 H 4.827972 4.509130 3.318092 2.168746 2.796088 17 H 4.851420 4.361133 3.098963 2.166073 3.045116 18 H 4.138001 2.796088 2.168746 3.318092 4.509130 19 H 4.326437 3.045116 2.166073 3.098963 4.361133 6 7 8 9 10 6 C 0.000000 7 H 2.156923 0.000000 8 H 3.415284 2.486775 0.000000 9 H 2.165863 4.312864 4.998565 0.000000 10 H 1.089472 2.484062 4.312864 2.486775 0.000000 11 S 4.884176 5.900088 4.423854 4.423854 5.900088 12 C 3.818714 5.366676 4.611127 2.817134 4.709423 13 C 4.278058 4.709423 2.817134 4.611127 5.366676 14 O 6.099015 7.111824 5.462428 5.462428 7.111824 15 O 5.268317 6.215619 4.851963 4.851963 6.215619 16 H 4.138001 5.896665 5.426336 2.697994 4.873929 17 H 4.326437 5.927825 5.203431 3.132341 5.153601 18 H 4.827972 4.873929 2.697994 5.426336 5.896665 19 H 4.851420 5.153601 3.132341 5.203431 5.927825 11 12 13 14 15 11 S 0.000000 12 C 1.783048 0.000000 13 C 1.783048 2.666015 0.000000 14 O 1.445577 2.654909 2.654909 0.000000 15 O 1.445246 2.639481 2.639481 2.489866 0.000000 16 H 2.437612 1.107637 3.612369 3.270685 2.793217 17 H 2.435976 1.108243 3.230501 2.756028 3.544015 18 H 2.437612 3.612368 1.107637 3.270685 2.793217 19 H 2.435976 3.230501 1.108243 2.756028 3.544015 16 17 18 19 16 H 0.000000 17 H 1.748158 0.000000 18 H 4.434463 4.286244 0.000000 19 H 4.286244 3.453819 1.748158 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054510 0.6942387 0.6178455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0100241324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.982990183728E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000276897 -0.000011025 -0.000882828 2 6 0.000196904 0.000029708 -0.000119516 3 6 0.000120211 -0.000003577 0.000569420 4 6 0.000120212 0.000003574 0.000569414 5 6 0.000196904 -0.000029708 -0.000119518 6 6 0.000276896 0.000011028 -0.000882820 7 1 0.000018270 0.000003751 -0.000127434 8 1 0.000016009 0.000002561 -0.000010945 9 1 0.000016009 -0.000002561 -0.000010945 10 1 0.000018269 -0.000003750 -0.000127433 11 16 -0.000462218 -0.000000004 0.000151662 12 6 0.000123918 0.000084865 0.000999373 13 6 0.000123918 -0.000084869 0.000999376 14 8 0.000824259 0.000000002 -0.001333985 15 8 -0.001945063 0.000000005 -0.000169048 16 1 0.000019190 -0.000045084 0.000124550 17 1 0.000020112 0.000060856 0.000123065 18 1 0.000019189 0.000045083 0.000124547 19 1 0.000020113 -0.000060854 0.000123064 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945063 RMS 0.000442400 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 = 0.008589328 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.40934 # 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 3.115501 -0.697539 0.004996 2 6 0 1.915151 -1.410894 -0.136301 3 6 0 0.719082 -0.710973 -0.260741 4 6 0 0.719083 0.710973 -0.260739 5 6 0 1.915152 1.410893 -0.136297 6 6 0 3.115501 0.697537 0.004998 7 1 0 4.051976 -1.242061 0.120985 8 1 0 1.921537 -2.499174 -0.133809 9 1 0 1.921538 2.499173 -0.133802 10 1 0 4.051977 1.242059 0.120988 11 16 0 -1.721816 0.000000 0.148660 12 6 0 -0.635709 1.333904 -0.319909 13 6 0 -0.635710 -1.333902 -0.319913 14 8 0 -2.900328 0.000002 -0.688639 15 8 0 -1.884635 -0.000002 1.584729 16 1 0 -0.721144 2.213091 0.348562 17 1 0 -0.862469 1.736223 -1.327461 18 1 0 -0.721145 -2.213091 0.348555 19 1 0 -0.862470 -1.736219 -1.327466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403453 0.000000 3 C 2.411145 1.391386 0.000000 4 C 2.792372 2.438931 1.421946 0.000000 5 C 2.430285 2.821787 2.438931 1.391386 0.000000 6 C 1.395075 2.430285 2.792372 2.411145 1.403453 7 H 1.089469 2.158871 3.396462 3.881783 3.416194 8 H 2.165804 1.088302 2.158627 3.430314 3.910073 9 H 3.415228 3.910073 3.430314 2.158627 1.088302 10 H 2.156960 3.416194 3.881783 3.396462 2.158871 11 S 4.889462 3.911439 2.575088 2.575088 3.911439 12 C 4.278306 3.751601 2.453667 1.492315 2.558619 13 C 3.818653 2.558619 1.492315 2.453667 3.751601 14 O 6.095727 5.048221 3.713315 3.713315 5.048221 15 O 5.289941 4.403514 3.269647 3.269647 4.403514 16 H 4.828006 4.507594 3.315969 2.168377 2.797975 17 H 4.850040 4.363299 3.102896 2.165719 3.039719 18 H 4.139419 2.797975 2.168377 3.315969 4.507594 19 H 4.321871 3.039719 2.165719 3.102896 4.363299 6 7 8 9 10 6 C 0.000000 7 H 2.156960 0.000000 8 H 3.415228 2.486770 0.000000 9 H 2.165804 4.312832 4.998347 0.000000 10 H 1.089469 2.484120 4.312832 2.486770 0.000000 11 S 4.889462 5.905943 4.427153 4.427153 5.905943 12 C 3.818653 5.366971 4.611575 2.816381 4.709270 13 C 4.278306 4.709270 2.816381 4.611575 5.366971 14 O 6.095727 7.108638 5.459313 5.459312 7.108638 15 O 5.289941 6.239280 4.866845 4.866846 6.239280 16 H 4.139419 5.896824 5.424194 2.701534 4.876205 17 H 4.321871 5.926208 5.207118 3.123718 5.147231 18 H 4.828006 4.876205 2.701534 5.424194 5.896825 19 H 4.850040 5.147231 3.123718 5.207118 5.926208 11 12 13 14 15 11 S 0.000000 12 C 1.782830 0.000000 13 C 1.782830 2.667806 0.000000 14 O 1.445669 2.654007 2.654007 0.000000 15 O 1.445271 2.639464 2.639464 2.489947 0.000000 16 H 2.437022 1.107755 3.610446 3.274506 2.789194 17 H 2.435545 1.108351 3.239173 2.752349 3.541208 18 H 2.437022 3.610446 1.107755 3.274506 2.789194 19 H 2.435545 3.239173 1.108351 2.752349 3.541208 16 17 18 19 16 H 0.000000 17 H 1.748264 0.000000 18 H 4.426182 4.292562 0.000000 19 H 4.292562 3.472442 1.748264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069894 0.6930830 0.6167249 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9441483541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.985238694011E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253607 -0.000010907 -0.000845765 2 6 0.000183346 0.000029022 -0.000116321 3 6 0.000114768 -0.000004030 0.000543669 4 6 0.000114767 0.000004029 0.000543675 5 6 0.000183345 -0.000029021 -0.000116318 6 6 0.000253608 0.000010909 -0.000845772 7 1 0.000015736 0.000003720 -0.000121896 8 1 0.000014884 0.000002504 -0.000010626 9 1 0.000014884 -0.000002504 -0.000010625 10 1 0.000015736 -0.000003720 -0.000121897 11 16 -0.000432105 0.000000004 0.000146100 12 6 0.000117982 0.000080697 0.000964062 13 6 0.000117981 -0.000080700 0.000964060 14 8 0.000815761 0.000000001 -0.001269165 15 8 -0.001859738 -0.000000002 -0.000182664 16 1 0.000018541 -0.000045097 0.000119413 17 1 0.000019179 0.000058064 0.000120327 18 1 0.000018542 0.000045098 0.000119416 19 1 0.000019178 -0.000058067 0.000120327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859738 RMS 0.000424050 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 = 0.009041970 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.65365 # 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 3.118608 -0.697556 -0.005095 2 6 0 1.917253 -1.410779 -0.137712 3 6 0 0.720254 -0.710894 -0.254264 4 6 0 0.720254 0.710895 -0.254262 5 6 0 1.917254 1.410779 -0.137708 6 6 0 3.118608 0.697554 -0.005093 7 1 0 4.055916 -1.242089 0.103879 8 1 0 1.923598 -2.499068 -0.135341 9 1 0 1.923599 2.499067 -0.135334 10 1 0 4.055917 1.242087 0.103883 11 16 0 -1.723549 0.000000 0.149248 12 6 0 -0.634195 1.334785 -0.308342 13 6 0 -0.634196 -1.334784 -0.308346 14 8 0 -2.893356 0.000002 -0.700319 15 8 0 -1.901349 -0.000002 1.583568 16 1 0 -0.718606 2.208818 0.367174 17 1 0 -0.860217 1.745576 -1.312753 18 1 0 -0.718608 -2.208819 0.367167 19 1 0 -0.860218 -1.745572 -1.312758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403399 0.000000 3 C 2.411299 1.391485 0.000000 4 C 2.792475 2.438830 1.421789 0.000000 5 C 2.430208 2.821558 2.438830 1.391485 0.000000 6 C 1.395110 2.430208 2.792475 2.411299 1.403399 7 H 1.089467 2.158866 3.396628 3.881888 3.416131 8 H 2.165746 1.088309 2.158644 3.430165 3.909852 9 H 3.415173 3.909852 3.430165 2.158644 1.088309 10 H 2.156998 3.416131 3.881888 3.396628 2.158866 11 S 4.894577 3.915110 2.576890 2.576890 3.915110 12 C 4.278539 3.751950 2.454029 1.492212 2.558277 13 C 3.818580 2.558277 1.492212 2.454029 3.751950 14 O 6.092096 5.044680 3.709787 3.709787 5.044680 15 O 5.311346 4.419821 3.279603 3.279603 4.419821 16 H 4.828023 4.506013 3.313793 2.168012 2.799916 17 H 4.848702 4.365505 3.106852 2.165377 3.034331 18 H 4.140859 2.799916 2.168012 3.313793 4.506013 19 H 4.317334 3.034331 2.165377 3.106852 4.365505 6 7 8 9 10 6 C 0.000000 7 H 2.156998 0.000000 8 H 3.415173 2.486766 0.000000 9 H 2.165746 4.312801 4.998135 0.000000 10 H 1.089467 2.484176 4.312801 2.486766 0.000000 11 S 4.894577 5.911604 4.430351 4.430351 5.911604 12 C 3.818580 5.367248 4.612013 2.815634 4.709105 13 C 4.278539 4.709105 2.815634 4.612013 5.367248 14 O 6.092096 7.105063 5.455969 5.455969 7.105063 15 O 5.311346 6.262688 4.881618 4.881618 6.262688 16 H 4.140859 5.896961 5.421988 2.705182 4.878521 17 H 4.317334 5.924640 5.210847 3.115075 5.140888 18 H 4.828023 4.878521 2.705181 5.421988 5.896961 19 H 4.848702 5.140888 3.115075 5.210847 5.924640 11 12 13 14 15 11 S 0.000000 12 C 1.782619 0.000000 13 C 1.782619 2.669569 0.000000 14 O 1.445757 2.653131 2.653131 0.000000 15 O 1.445298 2.639443 2.639443 2.490024 0.000000 16 H 2.436448 1.107872 3.608403 3.278407 2.785208 17 H 2.435123 1.108457 3.247851 2.748775 3.538315 18 H 2.436448 3.608403 1.107872 3.278407 2.785208 19 H 2.435123 3.247851 1.108457 2.748775 3.538315 16 17 18 19 16 H 0.000000 17 H 1.748371 0.000000 18 H 4.417637 4.298770 0.000000 19 H 4.298770 3.491148 1.748371 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084580 0.6919657 0.6156417 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8803832189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.987394434769E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000231528 -0.000010785 -0.000809470 2 6 0.000170349 0.000028352 -0.000113020 3 6 0.000109431 -0.000004502 0.000518628 4 6 0.000109431 0.000004500 0.000518622 5 6 0.000170349 -0.000028353 -0.000113022 6 6 0.000231527 0.000010788 -0.000809463 7 1 0.000013345 0.000003690 -0.000116489 8 1 0.000013805 0.000002451 -0.000010300 9 1 0.000013805 -0.000002451 -0.000010301 10 1 0.000013345 -0.000003689 -0.000116488 11 16 -0.000403403 -0.000000004 0.000140564 12 6 0.000112133 0.000076537 0.000928968 13 6 0.000112133 -0.000076540 0.000928970 14 8 0.000805881 0.000000002 -0.001205834 15 8 -0.001776024 0.000000004 -0.000195078 16 1 0.000017895 -0.000045061 0.000114274 17 1 0.000018287 0.000055280 0.000117584 18 1 0.000017895 0.000045059 0.000114272 19 1 0.000018288 -0.000055278 0.000117583 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776024 RMS 0.000406084 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 = 0.009535646 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.89796 # 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 3.121578 -0.697573 -0.015173 2 6 0 1.919287 -1.410668 -0.139143 3 6 0 0.721413 -0.710817 -0.247816 4 6 0 0.721413 0.710817 -0.247814 5 6 0 1.919288 1.410667 -0.139139 6 6 0 3.121578 0.697572 -0.015171 7 1 0 4.059664 -1.242116 0.086815 8 1 0 1.925589 -2.498964 -0.136890 9 1 0 1.925591 2.498963 -0.136883 10 1 0 4.059665 1.242114 0.086819 11 16 0 -1.725222 0.000000 0.149837 12 6 0 -0.632687 1.335652 -0.296712 13 6 0 -0.632688 -1.335650 -0.296716 14 8 0 -2.886181 0.000002 -0.711925 15 8 0 -1.918012 -0.000002 1.582249 16 1 0 -0.716058 2.204412 0.385886 17 1 0 -0.858007 1.754967 -1.297867 18 1 0 -0.716059 -2.204413 0.385879 19 1 0 -0.858008 -1.754963 -1.297872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403344 0.000000 3 C 2.411450 1.391583 0.000000 4 C 2.792575 2.438731 1.421634 0.000000 5 C 2.430133 2.821335 2.438731 1.391583 0.000000 6 C 1.395145 2.430133 2.792575 2.411450 1.403344 7 H 1.089466 2.158861 3.396790 3.881990 3.416069 8 H 2.165689 1.088317 2.158661 3.430020 3.909636 9 H 3.415120 3.909636 3.430020 2.158661 1.088317 10 H 2.157034 3.416069 3.881990 3.396790 2.158861 11 S 4.899521 3.918666 2.578645 2.578645 3.918666 12 C 4.278758 3.752289 2.454386 1.492111 2.557935 13 C 3.818497 2.557935 1.492111 2.454386 3.752289 14 O 6.088123 5.040892 3.706129 3.706129 5.040892 15 O 5.332526 4.435993 3.289522 3.289522 4.435993 16 H 4.828024 4.504387 3.311564 2.167654 2.801915 17 H 4.847407 4.367751 3.110830 2.165047 3.028954 18 H 4.142326 2.801915 2.167654 3.311564 4.504387 19 H 4.312829 3.028954 2.165047 3.110830 4.367751 6 7 8 9 10 6 C 0.000000 7 H 2.157034 0.000000 8 H 3.415120 2.486762 0.000000 9 H 2.165689 4.312770 4.997927 0.000000 10 H 1.089466 2.484230 4.312770 2.486762 0.000000 11 S 4.899521 5.917072 4.433448 4.433448 5.917072 12 C 3.818497 5.367508 4.612439 2.814893 4.708929 13 C 4.278758 4.708929 2.814893 4.612439 5.367508 14 O 6.088123 7.101099 5.452397 5.452397 7.101099 15 O 5.332526 6.285840 4.896276 4.896276 6.285840 16 H 4.142326 5.897077 5.419717 2.708939 4.880880 17 H 4.312829 5.923120 5.214614 3.106418 5.134576 18 H 4.828024 4.880880 2.708939 5.419718 5.897078 19 H 4.847407 5.134576 3.106418 5.214614 5.923120 11 12 13 14 15 11 S 0.000000 12 C 1.782415 0.000000 13 C 1.782415 2.671302 0.000000 14 O 1.445842 2.652282 2.652282 0.000000 15 O 1.445328 2.639418 2.639418 2.490098 0.000000 16 H 2.435891 1.107987 3.606236 3.282385 2.781262 17 H 2.434711 1.108560 3.256530 2.745309 3.535335 18 H 2.435891 3.606236 1.107987 3.282385 2.781262 19 H 2.434711 3.256530 1.108560 2.745309 3.535335 16 17 18 19 16 H 0.000000 17 H 1.748477 0.000000 18 H 4.408825 4.304862 0.000000 19 H 4.304862 3.509930 1.748477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098586 0.6908869 0.6145958 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8187323458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.989459225073E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000210617 -0.000010662 -0.000773917 2 6 0.000157907 0.000027702 -0.000109632 3 6 0.000104198 -0.000004959 0.000494263 4 6 0.000104198 0.000004958 0.000494268 5 6 0.000157906 -0.000027701 -0.000109630 6 6 0.000210618 0.000010664 -0.000773922 7 1 0.000011093 0.000003660 -0.000111206 8 1 0.000012774 0.000002399 -0.000009969 9 1 0.000012774 -0.000002399 -0.000009968 10 1 0.000011094 -0.000003660 -0.000111207 11 16 -0.000376077 0.000000004 0.000135046 12 6 0.000106415 0.000072448 0.000894113 13 6 0.000106415 -0.000072450 0.000894112 14 8 0.000794647 0.000000001 -0.001144008 15 8 -0.001693954 -0.000000002 -0.000206245 16 1 0.000017246 -0.000044973 0.000109139 17 1 0.000017441 0.000052484 0.000114811 18 1 0.000017247 0.000044973 0.000109141 19 1 0.000017440 -0.000052487 0.000114811 ------------------------------------------------------------------- Cartesian Forces: Max 0.001693954 RMS 0.000388498 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 = 0.010066260 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.14227 # 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 3.124412 -0.697591 -0.025239 2 6 0 1.921253 -1.410559 -0.140592 3 6 0 0.722558 -0.710741 -0.241395 4 6 0 0.722558 0.710741 -0.241393 5 6 0 1.921253 1.410558 -0.140587 6 6 0 3.124412 0.697589 -0.025237 7 1 0 4.063221 -1.242143 0.069794 8 1 0 1.927511 -2.498862 -0.138456 9 1 0 1.927512 2.498862 -0.138448 10 1 0 4.063222 1.242140 0.069797 11 16 0 -1.726837 0.000000 0.150426 12 6 0 -0.631186 1.336502 -0.285020 13 6 0 -0.631186 -1.336501 -0.285024 14 8 0 -2.878803 0.000002 -0.723453 15 8 0 -1.934622 -0.000002 1.580773 16 1 0 -0.713499 2.199871 0.404693 17 1 0 -0.855840 1.764391 -1.282803 18 1 0 -0.713500 -2.199871 0.404686 19 1 0 -0.855841 -1.764387 -1.282808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403290 0.000000 3 C 2.411597 1.391681 0.000000 4 C 2.792673 2.438636 1.421482 0.000000 5 C 2.430059 2.821117 2.438636 1.391681 0.000000 6 C 1.395180 2.430059 2.792673 2.411597 1.403290 7 H 1.089464 2.158855 3.396948 3.882090 3.416008 8 H 2.165634 1.088324 2.158677 3.429878 3.909426 9 H 3.415069 3.909426 3.429878 2.158677 1.088324 10 H 2.157070 3.416008 3.882090 3.396948 2.158855 11 S 4.904294 3.922107 2.580351 2.580351 3.922107 12 C 4.278964 3.752618 2.454736 1.492013 2.557594 13 C 3.818404 2.557594 1.492013 2.454736 3.752618 14 O 6.083808 5.036858 3.702342 3.702342 5.036858 15 O 5.353478 4.452026 3.299402 3.299402 4.452026 16 H 4.828010 4.502716 3.309282 2.167301 2.803973 17 H 4.846155 4.370034 3.114827 2.164729 3.023591 18 H 4.143821 2.803973 2.167301 3.309282 4.502716 19 H 4.308357 3.023591 2.164729 3.114827 4.370034 6 7 8 9 10 6 C 0.000000 7 H 2.157070 0.000000 8 H 3.415069 2.486759 0.000000 9 H 2.165634 4.312741 4.997724 0.000000 10 H 1.089464 2.484283 4.312741 2.486759 0.000000 11 S 4.904295 5.922347 4.436443 4.436443 5.922347 12 C 3.818404 5.367752 4.612855 2.814160 4.708743 13 C 4.278964 4.708743 2.814160 4.612855 5.367752 14 O 6.083808 7.096750 5.448596 5.448596 7.096750 15 O 5.353478 6.308732 4.910817 4.910817 6.308732 16 H 4.143821 5.897175 5.417383 2.712810 4.883284 17 H 4.308357 5.921649 5.218419 3.097748 5.128298 18 H 4.828010 4.883284 2.712810 5.417383 5.897175 19 H 4.846155 5.128298 3.097748 5.218419 5.921649 11 12 13 14 15 11 S 0.000000 12 C 1.782218 0.000000 13 C 1.782218 2.673003 0.000000 14 O 1.445922 2.651460 2.651460 0.000000 15 O 1.445360 2.639389 2.639389 2.490168 0.000000 16 H 2.435351 1.108100 3.603943 3.286438 2.777363 17 H 2.434308 1.108661 3.265204 2.741955 3.532268 18 H 2.435351 3.603943 1.108100 3.286438 2.777363 19 H 2.434308 3.265204 1.108661 2.741955 3.532268 16 17 18 19 16 H 0.000000 17 H 1.748584 0.000000 18 H 4.399742 4.310830 0.000000 19 H 4.310830 3.528777 1.748584 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111928 0.6898462 0.6135869 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7591963697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_IRC.chk" B after Tr= 0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991434873683E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190850 -0.000010532 -0.000739120 2 6 0.000146008 0.000027067 -0.000106160 3 6 0.000099080 -0.000005413 0.000470584 4 6 0.000099080 0.000005411 0.000470579 5 6 0.000146009 -0.000027068 -0.000106163 6 6 0.000190849 0.000010534 -0.000739114 7 1 0.000008976 0.000003632 -0.000106049 8 1 0.000011790 0.000002349 -0.000009630 9 1 0.000011790 -0.000002349 -0.000009631 10 1 0.000008975 -0.000003632 -0.000106047 11 16 -0.000350104 -0.000000005 0.000129563 12 6 0.000100821 0.000068433 0.000859502 13 6 0.000100821 -0.000068436 0.000859503 14 8 0.000782119 0.000000002 -0.001083683 15 8 -0.001613527 0.000000004 -0.000216193 16 1 0.000016599 -0.000044834 0.000104021 17 1 0.000016633 0.000049691 0.000112010 18 1 0.000016598 0.000044833 0.000104019 19 1 0.000016634 -0.000049689 0.000112009 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613527 RMS 0.000371287 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 = 0.010637498 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.38658 # 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 3.127110 -0.697608 -0.035292 2 6 0 1.923149 -1.410453 -0.142057 3 6 0 0.723689 -0.710667 -0.235001 4 6 0 0.723689 0.710667 -0.234999 5 6 0 1.923149 1.410452 -0.142053 6 6 0 3.127110 0.697607 -0.035290 7 1 0 4.066588 -1.242168 0.052814 8 1 0 1.929363 -2.498764 -0.140037 9 1 0 1.929364 2.498763 -0.140030 10 1 0 4.066589 1.242165 0.052818 11 16 0 -1.728392 0.000000 0.151016 12 6 0 -0.629691 1.337335 -0.273268 13 6 0 -0.629692 -1.337334 -0.273272 14 8 0 -2.871222 0.000002 -0.734902 15 8 0 -1.951176 -0.000002 1.579138 16 1 0 -0.710931 2.195192 0.423589 17 1 0 -0.853714 1.773843 -1.267562 18 1 0 -0.710932 -2.195193 0.423583 19 1 0 -0.853715 -1.773839 -1.267567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403235 0.000000 3 C 2.411739 1.391777 0.000000 4 C 2.792768 2.438543 1.421334 0.000000 5 C 2.429987 2.820905 2.438543 1.391777 0.000000 6 C 1.395215 2.429987 2.792768 2.411739 1.403235 7 H 1.089462 2.158849 3.397103 3.882187 3.415947 8 H 2.165579 1.088331 2.158693 3.429739 3.909221 9 H 3.415019 3.909221 3.429739 2.158693 1.088331 10 H 2.157106 3.415947 3.882187 3.397103 2.158849 11 S 4.908897 3.925432 2.582007 2.582007 3.925432 12 C 4.279157 3.752938 2.455079 1.491917 2.557256 13 C 3.818304 2.557256 1.491917 2.455079 3.752938 14 O 6.079153 5.032578 3.698424 3.698424 5.032578 15 O 5.374200 4.467917 3.309237 3.309237 4.467917 16 H 4.827984 4.501001 3.306946 2.166954 2.806091 17 H 4.844948 4.372352 3.118841 2.164424 3.018243 18 H 4.145346 2.806091 2.166954 3.306946 4.501001 19 H 4.303922 3.018243 2.164424 3.118841 4.372352 6 7 8 9 10 6 C 0.000000 7 H 2.157106 0.000000 8 H 3.415019 2.486757 0.000000 9 H 2.165579 4.312712 4.997527 0.000000 10 H 1.089462 2.484333 4.312712 2.486757 0.000000 11 S 4.908897 5.927430 4.439336 4.439336 5.927430 12 C 3.818304 5.367980 4.613259 2.813438 4.708549 13 C 4.279157 4.708549 2.813438 4.613259 5.367980 14 O 6.079153 7.092017 5.444567 5.444567 7.092017 15 O 5.374200 6.331361 4.925237 4.925237 6.331361 16 H 4.145346 5.897254 5.414984 2.716796 4.885737 17 H 4.303922 5.920227 5.222260 3.089071 5.122057 18 H 4.827984 4.885737 2.716796 5.414984 5.897255 19 H 4.844948 5.122057 3.089071 5.222259 5.920227 11 12 13 14 15 11 S 0.000000 12 C 1.782028 0.000000 13 C 1.782028 2.674668 0.000000 14 O 1.445998 2.650665 2.650665 0.000000 15 O 1.445395 2.639356 2.639356 2.490234 0.000000 16 H 2.434829 1.108210 3.601521 3.290565 2.773514 17 H 2.433915 1.108759 3.273869 2.738718 3.529114 18 H 2.434829 3.601521 1.108210 3.290565 2.773514 19 H 2.433915 3.273869 1.108759 2.738718 3.529114 16 17 18 19 16 H 0.000000 17 H 1.748690 0.000000 18 H 4.390385 4.316666 0.000000 19 H 4.316666 3.547682 1.748690 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124623 0.6888438 0.6126150 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7017754577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.993323149536E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172195 -0.000010380 -0.000705043 2 6 0.000134630 0.000026453 -0.000102623 3 6 0.000094092 -0.000005881 0.000447551 4 6 0.000094092 0.000005880 0.000447559 5 6 0.000134629 -0.000026452 -0.000102620 6 6 0.000172196 0.000010382 -0.000705050 7 1 0.000006986 0.000003604 -0.000101012 8 1 0.000010853 0.000002300 -0.000009288 9 1 0.000010853 -0.000002300 -0.000009287 10 1 0.000006986 -0.000003604 -0.000101014 11 16 -0.000325449 0.000000005 0.000124118 12 6 0.000095344 0.000064490 0.000825156 13 6 0.000095344 -0.000064492 0.000825154 14 8 0.000768363 0.000000001 -0.001024836 15 8 -0.001534750 -0.000000003 -0.000224959 16 1 0.000015951 -0.000044640 0.000098915 17 1 0.000015867 0.000046896 0.000109179 18 1 0.000015952 0.000044641 0.000098918 19 1 0.000015866 -0.000046900 0.000109180 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534750 RMS 0.000354442 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 = 0.011254938 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.63090 # 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 3.129673 -0.697626 -0.045331 2 6 0 1.924975 -1.410350 -0.143540 3 6 0 0.724805 -0.710595 -0.228634 4 6 0 0.724806 0.710595 -0.228632 5 6 0 1.924975 1.410349 -0.143536 6 6 0 3.129673 0.697624 -0.045329 7 1 0 4.069767 -1.242192 0.035876 8 1 0 1.931143 -2.498668 -0.141634 9 1 0 1.931145 2.498667 -0.141627 10 1 0 4.069767 1.242190 0.035880 11 16 0 -1.729888 0.000000 0.151605 12 6 0 -0.628204 1.338149 -0.261459 13 6 0 -0.628205 -1.338148 -0.261463 14 8 0 -2.863440 0.000002 -0.746270 15 8 0 -1.967671 -0.000002 1.577343 16 1 0 -0.708355 2.190376 0.442569 17 1 0 -0.851629 1.783318 -1.252146 18 1 0 -0.708356 -2.190377 0.442563 19 1 0 -0.851630 -1.783314 -1.252151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403181 0.000000 3 C 2.411878 1.391871 0.000000 4 C 2.792860 2.438453 1.421189 0.000000 5 C 2.429917 2.820699 2.438453 1.391871 0.000000 6 C 1.395250 2.429917 2.792860 2.411878 1.403181 7 H 1.089460 2.158842 3.397253 3.882281 3.415888 8 H 2.165525 1.088337 2.158710 3.429604 3.909022 9 H 3.414972 3.909022 3.429604 2.158710 1.088337 10 H 2.157141 3.415888 3.882281 3.397253 2.158842 11 S 4.913329 3.928641 2.583611 2.583611 3.928641 12 C 4.279337 3.753248 2.455415 1.491823 2.556921 13 C 3.818197 2.556921 1.491823 2.455415 3.753248 14 O 6.074159 5.028051 3.694374 3.694374 5.028051 15 O 5.394688 4.483660 3.319024 3.319024 4.483660 16 H 4.827946 4.499242 3.304556 2.166613 2.808272 17 H 4.843784 4.374705 3.122871 2.164131 3.012914 18 H 4.146904 2.808272 2.166613 3.304556 4.499242 19 H 4.299524 3.012914 2.164131 3.122871 4.374705 6 7 8 9 10 6 C 0.000000 7 H 2.157141 0.000000 8 H 3.414972 2.486755 0.000000 9 H 2.165525 4.312684 4.997335 0.000000 10 H 1.089460 2.484382 4.312684 2.486755 0.000000 11 S 4.913329 5.932321 4.442126 4.442126 5.932321 12 C 3.818197 5.368193 4.613652 2.812726 4.708349 13 C 4.279337 4.708349 2.812726 4.613652 5.368193 14 O 6.074159 7.086900 5.440310 5.440310 7.086900 15 O 5.394688 6.353724 4.939531 4.939531 6.353724 16 H 4.146904 5.897319 5.412521 2.720898 4.888242 17 H 4.299523 5.918855 5.226133 3.080390 5.115854 18 H 4.827946 4.888242 2.720898 5.412521 5.897319 19 H 4.843784 5.115855 3.080390 5.226133 5.918855 11 12 13 14 15 11 S 0.000000 12 C 1.781845 0.000000 13 C 1.781845 2.676297 0.000000 14 O 1.446070 2.649898 2.649898 0.000000 15 O 1.445431 2.639320 2.639320 2.490297 0.000000 16 H 2.434325 1.108319 3.598967 3.294764 2.769719 17 H 2.433532 1.108853 3.282518 2.735601 3.525874 18 H 2.434325 3.598967 1.108319 3.294764 2.769719 19 H 2.433532 3.282518 1.108853 2.735601 3.525874 16 17 18 19 16 H 0.000000 17 H 1.748795 0.000000 18 H 4.380753 4.322363 0.000000 19 H 4.322363 3.566632 1.748795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136687 0.6878793 0.6116799 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6464702109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.995125788517E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154587 -0.000010279 -0.000671715 2 6 0.000123836 0.000025859 -0.000099003 3 6 0.000089203 -0.000006290 0.000425170 4 6 0.000089203 0.000006287 0.000425156 5 6 0.000123836 -0.000025859 -0.000099008 6 6 0.000154585 0.000010281 -0.000671703 7 1 0.000005123 0.000003577 -0.000096096 8 1 0.000009961 0.000002252 -0.000008939 9 1 0.000009961 -0.000002252 -0.000008941 10 1 0.000005123 -0.000003577 -0.000096093 11 16 -0.000302104 -0.000000006 0.000118700 12 6 0.000090000 0.000060648 0.000791078 13 6 0.000090000 -0.000060652 0.000791081 14 8 0.000753426 0.000000001 -0.000967469 15 8 -0.001457619 0.000000006 -0.000232526 16 1 0.000015305 -0.000044393 0.000093838 17 1 0.000015134 0.000044110 0.000106318 18 1 0.000015303 0.000044391 0.000093834 19 1 0.000015136 -0.000044105 0.000106316 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457619 RMS 0.000337959 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 = 0.011919718 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.87521 # 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 3.132100 -0.697643 -0.055357 2 6 0 1.926730 -1.410250 -0.145038 3 6 0 0.725906 -0.710524 -0.222292 4 6 0 0.725906 0.710524 -0.222290 5 6 0 1.926731 1.410249 -0.145034 6 6 0 3.132101 0.697641 -0.055355 7 1 0 4.072757 -1.242215 0.018979 8 1 0 1.932853 -2.498575 -0.143245 9 1 0 1.932854 2.498574 -0.143237 10 1 0 4.072758 1.242213 0.018983 11 16 0 -1.731325 0.000000 0.152194 12 6 0 -0.626725 1.338943 -0.249593 13 6 0 -0.626725 -1.338942 -0.249597 14 8 0 -2.855459 0.000002 -0.757554 15 8 0 -1.984103 -0.000002 1.575388 16 1 0 -0.705773 2.185421 0.461626 17 1 0 -0.849583 1.792812 -1.236556 18 1 0 -0.705774 -2.185422 0.461620 19 1 0 -0.849584 -1.792808 -1.236562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403128 0.000000 3 C 2.412012 1.391964 0.000000 4 C 2.792950 2.438366 1.421048 0.000000 5 C 2.429849 2.820499 2.438366 1.391964 0.000000 6 C 1.395284 2.429849 2.792950 2.412012 1.403128 7 H 1.089459 2.158835 3.397399 3.882372 3.415830 8 H 2.165473 1.088344 2.158726 3.429473 3.908829 9 H 3.414926 3.908829 3.429473 2.158726 1.088344 10 H 2.157175 3.415830 3.882372 3.397399 2.158835 11 S 4.917590 3.931732 2.585163 2.585163 3.931732 12 C 4.279506 3.753548 2.455743 1.491733 2.556590 13 C 3.818084 2.556590 1.491733 2.455743 3.753548 14 O 6.068826 5.023277 3.690193 3.690193 5.023277 15 O 5.414940 4.499254 3.328761 3.328761 4.499254 16 H 4.827898 4.497439 3.302112 2.166280 2.810516 17 H 4.842665 4.377092 3.126913 2.163851 3.007606 18 H 4.148497 2.810516 2.166280 3.302113 4.497440 19 H 4.295165 3.007606 2.163851 3.126913 4.377091 6 7 8 9 10 6 C 0.000000 7 H 2.157175 0.000000 8 H 3.414926 2.486754 0.000000 9 H 2.165473 4.312656 4.997149 0.000000 10 H 1.089459 2.484428 4.312656 2.486754 0.000000 11 S 4.917590 5.937021 4.444813 4.444813 5.937021 12 C 3.818084 5.368393 4.614032 2.812028 4.708144 13 C 4.279506 4.708144 2.812028 4.614032 5.368393 14 O 6.068826 7.081404 5.435825 5.435825 7.081404 15 O 5.414940 6.375818 4.953697 4.953697 6.375818 16 H 4.148497 5.897370 5.409994 2.725120 4.890800 17 H 4.295165 5.917533 5.230037 3.071711 5.109694 18 H 4.827898 4.890800 2.725120 5.409994 5.897370 19 H 4.842664 5.109694 3.071711 5.230036 5.917532 11 12 13 14 15 11 S 0.000000 12 C 1.781669 0.000000 13 C 1.781669 2.677886 0.000000 14 O 1.446138 2.649159 2.649159 0.000000 15 O 1.445469 2.639282 2.639282 2.490357 0.000000 16 H 2.433839 1.108425 3.596279 3.299031 2.765984 17 H 2.433160 1.108945 3.291146 2.732608 3.522549 18 H 2.433839 3.596279 1.108425 3.299031 2.765984 19 H 2.433160 3.291146 1.108945 2.732608 3.522549 16 17 18 19 16 H 0.000000 17 H 1.748899 0.000000 18 H 4.370843 4.327913 0.000000 19 H 4.327913 3.585620 1.748899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148137 0.6869527 0.6107816 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5932806664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.996844489649E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138011 -0.000010175 -0.000639077 2 6 0.000113556 0.000025285 -0.000095334 3 6 0.000084437 -0.000006687 0.000403377 4 6 0.000084436 0.000006686 0.000403387 5 6 0.000113555 -0.000025285 -0.000095329 6 6 0.000138013 0.000010176 -0.000639085 7 1 0.000003379 0.000003550 -0.000091293 8 1 0.000009115 0.000002206 -0.000008592 9 1 0.000009115 -0.000002206 -0.000008590 10 1 0.000003380 -0.000003550 -0.000091295 11 16 -0.000280004 0.000000005 0.000113308 12 6 0.000084779 0.000056908 0.000757286 13 6 0.000084779 -0.000056909 0.000757283 14 8 0.000737335 0.000000000 -0.000911581 15 8 -0.001382136 -0.000000003 -0.000238889 16 1 0.000014659 -0.000044088 0.000088780 17 1 0.000014466 0.000041321 0.000103428 18 1 0.000014660 0.000044089 0.000088784 19 1 0.000014464 -0.000041325 0.000103429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382136 RMS 0.000321826 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 = 0.012637570 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.11952 # 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 3.134393 -0.697660 -0.065368 2 6 0 1.928414 -1.410153 -0.146552 3 6 0 0.726991 -0.710455 -0.215976 4 6 0 0.726991 0.710456 -0.215974 5 6 0 1.928415 1.410152 -0.146548 6 6 0 3.134393 0.697658 -0.065366 7 1 0 4.075560 -1.242238 0.002123 8 1 0 1.934491 -2.498485 -0.144869 9 1 0 1.934492 2.498484 -0.144862 10 1 0 4.075561 1.242235 0.002127 11 16 0 -1.732703 0.000000 0.152781 12 6 0 -0.625253 1.339717 -0.237672 13 6 0 -0.625254 -1.339716 -0.237676 14 8 0 -2.847278 0.000002 -0.768752 15 8 0 -2.000470 -0.000002 1.573273 16 1 0 -0.703185 2.180326 0.480755 17 1 0 -0.847577 1.802319 -1.220794 18 1 0 -0.703186 -2.180327 0.480749 19 1 0 -0.847578 -1.802315 -1.220799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403076 0.000000 3 C 2.412142 1.392054 0.000000 4 C 2.793037 2.438282 1.420911 0.000000 5 C 2.429783 2.820306 2.438282 1.392054 0.000000 6 C 1.395319 2.429783 2.793037 2.412142 1.403076 7 H 1.089457 2.158828 3.397540 3.882460 3.415774 8 H 2.165422 1.088350 2.158741 3.429346 3.908643 9 H 3.414882 3.908643 3.429346 2.158741 1.088350 10 H 2.157208 3.415774 3.882460 3.397540 2.158828 11 S 4.921681 3.934706 2.586662 2.586662 3.934706 12 C 4.279665 3.753839 2.456062 1.491645 2.556264 13 C 3.817966 2.556264 1.491645 2.456062 3.753839 14 O 6.063156 5.018257 3.685879 3.685879 5.018257 15 O 5.434951 4.514693 3.338443 3.338443 4.514693 16 H 4.827842 4.495594 3.299614 2.165953 2.812826 17 H 4.841588 4.379508 3.130967 2.163583 3.002320 18 H 4.150127 2.812826 2.165953 3.299614 4.495594 19 H 4.290847 3.002320 2.163583 3.130967 4.379508 6 7 8 9 10 6 C 0.000000 7 H 2.157208 0.000000 8 H 3.414882 2.486753 0.000000 9 H 2.165422 4.312630 4.996969 0.000000 10 H 1.089457 2.484473 4.312630 2.486753 0.000000 11 S 4.921681 5.941530 4.447397 4.447397 5.941530 12 C 3.817966 5.368579 4.614401 2.811344 4.707936 13 C 4.279665 4.707936 2.811344 4.614401 5.368579 14 O 6.063156 7.075528 5.431112 5.431112 7.075528 15 O 5.434951 6.397641 4.967731 4.967731 6.397641 16 H 4.150127 5.897409 5.407404 2.729462 4.893415 17 H 4.290847 5.916259 5.233968 3.063035 5.103578 18 H 4.827842 4.893415 2.729462 5.407404 5.897409 19 H 4.841588 5.103578 3.063035 5.233968 5.916259 11 12 13 14 15 11 S 0.000000 12 C 1.781500 0.000000 13 C 1.781500 2.679433 0.000000 14 O 1.446202 2.648448 2.648448 0.000000 15 O 1.445509 2.639241 2.639240 2.490414 0.000000 16 H 2.433372 1.108528 3.593455 3.303365 2.762313 17 H 2.432799 1.109034 3.299747 2.729742 3.519138 18 H 2.433372 3.593455 1.108528 3.303365 2.762313 19 H 2.432799 3.299747 1.109034 2.729742 3.519138 16 17 18 19 16 H 0.000000 17 H 1.749002 0.000000 18 H 4.360654 4.333309 0.000000 19 H 4.333309 3.604633 1.749002 0.000000 Symmetry turned off 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 0.6099197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5422070635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.998480912901E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122488 -0.000010001 -0.000607146 2 6 0.000103718 0.000024731 -0.000091613 3 6 0.000079843 -0.000007156 0.000382227 4 6 0.000079843 0.000007154 0.000382215 5 6 0.000103720 -0.000024731 -0.000091618 6 6 0.000122486 0.000010003 -0.000607135 7 1 0.000001752 0.000003525 -0.000086611 8 1 0.000008314 0.000002163 -0.000008237 9 1 0.000008314 -0.000002163 -0.000008239 10 1 0.000001751 -0.000003524 -0.000086609 11 16 -0.000259065 -0.000000006 0.000107970 12 6 0.000079672 0.000053234 0.000723773 13 6 0.000079672 -0.000053238 0.000723776 14 8 0.000720136 0.000000002 -0.000857142 15 8 -0.001308292 0.000000005 -0.000244142 16 1 0.000014017 -0.000043730 0.000083755 17 1 0.000013807 0.000038561 0.000100513 18 1 0.000014016 0.000043728 0.000083750 19 1 0.000013808 -0.000038556 0.000100511 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308292 RMS 0.000306035 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 = 0.013419146 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.36383 # 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 3.136550 -0.697677 -0.075366 2 6 0 1.930026 -1.410060 -0.148080 3 6 0 0.728058 -0.710389 -0.209684 4 6 0 0.728059 0.710389 -0.209682 5 6 0 1.930027 1.410059 -0.148076 6 6 0 3.136551 0.697675 -0.075364 7 1 0 4.078177 -1.242259 -0.014692 8 1 0 1.936057 -2.498398 -0.146506 9 1 0 1.936059 2.498397 -0.146499 10 1 0 4.078178 1.242257 -0.014688 11 16 0 -1.734022 0.000000 0.153368 12 6 0 -0.623790 1.340469 -0.225699 13 6 0 -0.623791 -1.340468 -0.225703 14 8 0 -2.838899 0.000002 -0.779862 15 8 0 -2.016769 -0.000002 1.570996 16 1 0 -0.700592 2.175091 0.499950 17 1 0 -0.845608 1.811834 -1.204860 18 1 0 -0.700593 -2.175092 0.499943 19 1 0 -0.845609 -1.811830 -1.204866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403024 0.000000 3 C 2.412268 1.392143 0.000000 4 C 2.793120 2.438201 1.420778 0.000000 5 C 2.429719 2.820119 2.438201 1.392143 0.000000 6 C 1.395352 2.429719 2.793120 2.412268 1.403024 7 H 1.089455 2.158820 3.397677 3.882544 3.415719 8 H 2.165373 1.088356 2.158757 3.429222 3.908462 9 H 3.414840 3.908462 3.429222 2.158757 1.088356 10 H 2.157241 3.415719 3.882544 3.397677 2.158820 11 S 4.925601 3.937561 2.588107 2.588107 3.937561 12 C 4.279812 3.754119 2.456373 1.491560 2.555944 13 C 3.817845 2.555944 1.491560 2.456373 3.754119 14 O 6.057150 5.012990 3.681432 3.681432 5.012990 15 O 5.454719 4.529975 3.348066 3.348066 4.529975 16 H 4.827778 4.493707 3.297062 2.165634 2.815203 17 H 4.840556 4.381955 3.135029 2.163328 2.997060 18 H 4.151796 2.815203 2.165634 3.297062 4.493707 19 H 4.286572 2.997060 2.163328 3.135029 4.381954 6 7 8 9 10 6 C 0.000000 7 H 2.157241 0.000000 8 H 3.414840 2.486753 0.000000 9 H 2.165373 4.312605 4.996795 0.000000 10 H 1.089455 2.484516 4.312605 2.486753 0.000000 11 S 4.925601 5.945849 4.449876 4.449876 5.945849 12 C 3.817845 5.368753 4.614757 2.810675 4.707725 13 C 4.279812 4.707725 2.810675 4.614757 5.368753 14 O 6.057150 7.069275 5.426173 5.426173 7.069275 15 O 5.454719 6.419188 4.981629 4.981629 6.419188 16 H 4.151796 5.897438 5.404750 2.733926 4.896088 17 H 4.286572 5.915036 5.237926 3.054368 5.097509 18 H 4.827779 4.896088 2.733926 5.404750 5.897438 19 H 4.840556 5.097509 3.054369 5.237926 5.915035 11 12 13 14 15 11 S 0.000000 12 C 1.781337 0.000000 13 C 1.781337 2.680936 0.000000 14 O 1.446261 2.647765 2.647765 0.000000 15 O 1.445550 2.639198 2.639198 2.490468 0.000000 16 H 2.432923 1.108629 3.590491 3.307762 2.758711 17 H 2.432448 1.109119 3.308316 2.727007 3.515643 18 H 2.432923 3.590491 1.108629 3.307762 2.758712 19 H 2.432448 3.308316 1.109119 2.727007 3.515643 16 17 18 19 16 H 0.000000 17 H 1.749104 0.000000 18 H 4.350183 4.338544 0.000000 19 H 4.338544 3.623663 1.749104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169259 0.6852127 0.6090944 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4932483327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.100003667559 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107881 -0.000009922 -0.000575883 2 6 0.000094492 0.000024199 -0.000087833 3 6 0.000075342 -0.000007507 0.000361623 4 6 0.000075342 0.000007507 0.000361635 5 6 0.000094491 -0.000024199 -0.000087827 6 6 0.000107882 0.000009923 -0.000575894 7 1 0.000000237 0.000003499 -0.000082040 8 1 0.000007554 0.000002121 -0.000007884 9 1 0.000007554 -0.000002121 -0.000007882 10 1 0.000000237 -0.000003499 -0.000082043 11 16 -0.000239344 0.000000006 0.000102716 12 6 0.000074702 0.000049705 0.000690552 13 6 0.000074702 -0.000049705 0.000690548 14 8 0.000701885 0.000000001 -0.000804153 15 8 -0.001236062 -0.000000004 -0.000248283 16 1 0.000013375 -0.000043312 0.000078757 17 1 0.000013178 0.000035799 0.000097563 18 1 0.000013376 0.000043313 0.000078762 19 1 0.000013176 -0.000035803 0.000097564 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236062 RMS 0.000290580 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 = 0.014262250 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.60814 # 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 3.138573 -0.697693 -0.085349 2 6 0 1.931566 -1.409970 -0.149621 3 6 0 0.729109 -0.710324 -0.203415 4 6 0 0.729109 0.710324 -0.203413 5 6 0 1.931567 1.409969 -0.149617 6 6 0 3.138574 0.697692 -0.085347 7 1 0 4.080610 -1.242280 -0.031468 8 1 0 1.937551 -2.498314 -0.148154 9 1 0 1.937552 2.498314 -0.148147 10 1 0 4.080610 1.242277 -0.031464 11 16 0 -1.735282 0.000000 0.153953 12 6 0 -0.622335 1.341197 -0.213675 13 6 0 -0.622336 -1.341196 -0.213679 14 8 0 -2.830324 0.000002 -0.790882 15 8 0 -2.032996 -0.000002 1.568557 16 1 0 -0.697997 2.169715 0.519204 17 1 0 -0.843676 1.821351 -1.188758 18 1 0 -0.697998 -2.169716 0.519197 19 1 0 -0.843677 -1.821348 -1.188763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402973 0.000000 3 C 2.412389 1.392229 0.000000 4 C 2.793201 2.438123 1.420649 0.000000 5 C 2.429657 2.819939 2.438123 1.392229 0.000000 6 C 1.395385 2.429657 2.793201 2.412389 1.402973 7 H 1.089454 2.158812 3.397808 3.882626 3.415665 8 H 2.165326 1.088362 2.158772 3.429103 3.908288 9 H 3.414800 3.908288 3.429103 2.158772 1.088362 10 H 2.157272 3.415665 3.882626 3.397808 2.158812 11 S 4.929352 3.940298 2.589497 2.589497 3.940298 12 C 4.279950 3.754389 2.456674 1.491478 2.555631 13 C 3.817722 2.555631 1.491478 2.456674 3.754389 14 O 6.050809 5.007478 3.676852 3.676852 5.007478 15 O 5.474241 4.545096 3.357628 3.357628 4.545096 16 H 4.827710 4.491778 3.294455 2.165324 2.817648 17 H 4.839567 4.384428 3.139098 2.163086 2.991826 18 H 4.153505 2.817648 2.165324 3.294455 4.491778 19 H 4.282341 2.991826 2.163086 3.139098 4.384428 6 7 8 9 10 6 C 0.000000 7 H 2.157272 0.000000 8 H 3.414800 2.486753 0.000000 9 H 2.165326 4.312580 4.996628 0.000000 10 H 1.089454 2.484557 4.312580 2.486753 0.000000 11 S 4.929352 5.949978 4.452252 4.452252 5.949978 12 C 3.817722 5.368914 4.615101 2.810024 4.707513 13 C 4.279950 4.707513 2.810024 4.615101 5.368914 14 O 6.050809 7.062647 5.421007 5.421007 7.062647 15 O 5.474241 6.440459 4.995388 4.995388 6.440459 16 H 4.153505 5.897459 5.402034 2.738513 4.898823 17 H 4.282341 5.913861 5.241907 3.045715 5.091489 18 H 4.827710 4.898823 2.738513 5.402034 5.897459 19 H 4.839567 5.091489 3.045715 5.241907 5.913861 11 12 13 14 15 11 S 0.000000 12 C 1.781182 0.000000 13 C 1.781182 2.682393 0.000000 14 O 1.446316 2.647109 2.647109 0.000000 15 O 1.445593 2.639153 2.639153 2.490519 0.000000 16 H 2.432494 1.108728 3.587386 3.312219 2.755183 17 H 2.432109 1.109201 3.316848 2.724406 3.512064 18 H 2.432494 3.587386 1.108728 3.312219 2.755183 19 H 2.432109 3.316848 1.109201 2.724406 3.512064 16 17 18 19 16 H 0.000000 17 H 1.749203 0.000000 18 H 4.339430 4.343610 0.000000 19 H 4.343610 3.642699 1.749203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178963 0.6843990 0.6083053 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4464047311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.100151335013 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094259 -0.000009779 -0.000545304 2 6 0.000085692 0.000023688 -0.000084022 3 6 0.000071002 -0.000007921 0.000341618 4 6 0.000071002 0.000007920 0.000341614 5 6 0.000085693 -0.000023688 -0.000084025 6 6 0.000094257 0.000009781 -0.000545299 7 1 -0.000001174 0.000003475 -0.000077575 8 1 0.000006838 0.000002080 -0.000007526 9 1 0.000006838 -0.000002080 -0.000007527 10 1 -0.000001174 -0.000003475 -0.000077574 11 16 -0.000220698 -0.000000005 0.000097515 12 6 0.000069845 0.000046260 0.000657619 13 6 0.000069845 -0.000046262 0.000657620 14 8 0.000682583 0.000000002 -0.000752598 15 8 -0.001165447 0.000000004 -0.000251313 16 1 0.000012738 -0.000042839 0.000073800 17 1 0.000012582 0.000033067 0.000094589 18 1 0.000012738 0.000042839 0.000073798 19 1 0.000012582 -0.000033066 0.000094590 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165447 RMS 0.000275449 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 = 0.015179745 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.85245 # 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 3.140462 -0.697710 -0.095319 2 6 0 1.933033 -1.409883 -0.151175 3 6 0 0.730141 -0.710262 -0.197169 4 6 0 0.730141 0.710262 -0.197167 5 6 0 1.933034 1.409882 -0.151171 6 6 0 3.140463 0.697708 -0.095317 7 1 0 4.082858 -1.242299 -0.048204 8 1 0 1.938972 -2.498234 -0.149813 9 1 0 1.938973 2.498233 -0.149806 10 1 0 4.082859 1.242297 -0.048200 11 16 0 -1.736483 0.000000 0.154537 12 6 0 -0.620889 1.341901 -0.201602 13 6 0 -0.620890 -1.341900 -0.201606 14 8 0 -2.821554 0.000002 -0.801810 15 8 0 -2.049149 -0.000002 1.565956 16 1 0 -0.695400 2.164197 0.538511 17 1 0 -0.841781 1.830867 -1.172489 18 1 0 -0.695401 -2.164198 0.538504 19 1 0 -0.841782 -1.830863 -1.172494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402924 0.000000 3 C 2.412505 1.392313 0.000000 4 C 2.793278 2.438048 1.420524 0.000000 5 C 2.429598 2.819765 2.438048 1.392313 0.000000 6 C 1.395418 2.429598 2.793278 2.412505 1.402924 7 H 1.089453 2.158804 3.397935 3.882704 3.415613 8 H 2.165279 1.088368 2.158786 3.428988 3.908121 9 H 3.414761 3.908121 3.428988 2.158786 1.088368 10 H 2.157303 3.415613 3.882704 3.397935 2.158804 11 S 4.932932 3.942915 2.590831 2.590831 3.942915 12 C 4.280079 3.754648 2.456965 1.491399 2.555325 13 C 3.817597 2.555325 1.491399 2.456965 3.754648 14 O 6.044135 5.001720 3.672139 3.672139 5.001720 15 O 5.493514 4.560052 3.367125 3.367125 4.560052 16 H 4.827638 4.489808 3.291794 2.165021 2.820162 17 H 4.838622 4.386928 3.143171 2.162857 2.986623 18 H 4.155258 2.820162 2.165021 3.291794 4.489808 19 H 4.278156 2.986623 2.162857 3.143171 4.386928 6 7 8 9 10 6 C 0.000000 7 H 2.157303 0.000000 8 H 3.414761 2.486754 0.000000 9 H 2.165279 4.312557 4.996467 0.000000 10 H 1.089453 2.484596 4.312557 2.486754 0.000000 11 S 4.932932 5.953918 4.454522 4.454522 5.953918 12 C 3.817597 5.369065 4.615431 2.809392 4.707302 13 C 4.280079 4.707302 2.809392 4.615431 5.369065 14 O 6.044135 7.055646 5.415615 5.415615 7.055646 15 O 5.493514 6.461449 5.009005 5.009005 6.461449 16 H 4.155258 5.897474 5.399256 2.743225 4.901620 17 H 4.278156 5.912735 5.245909 3.037080 5.085520 18 H 4.827638 4.901620 2.743225 5.399256 5.897474 19 H 4.838622 5.085520 3.037080 5.245909 5.912735 11 12 13 14 15 11 S 0.000000 12 C 1.781034 0.000000 13 C 1.781034 2.683802 0.000000 14 O 1.446367 2.646482 2.646482 0.000000 15 O 1.445637 2.639108 2.639108 2.490567 0.000000 16 H 2.432085 1.108823 3.584138 3.316735 2.751733 17 H 2.431781 1.109280 3.325336 2.721942 3.508404 18 H 2.432085 3.584138 1.108823 3.316735 2.751733 19 H 2.431781 3.325336 1.109280 2.721942 3.508404 16 17 18 19 16 H 0.000000 17 H 1.749301 0.000000 18 H 4.328395 4.348502 0.000000 19 H 4.348502 3.661730 1.749301 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188115 0.6836228 0.6075525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4016757275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.100291246125 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.40D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081538 -0.000009657 -0.000515363 2 6 0.000077398 0.000023199 -0.000080184 3 6 0.000066794 -0.000008301 0.000322140 4 6 0.000066794 0.000008300 0.000322145 5 6 0.000077397 -0.000023198 -0.000080181 6 6 0.000081539 0.000009658 -0.000515369 7 1 -0.000002481 0.000003452 -0.000073208 8 1 0.000006163 0.000002041 -0.000007168 9 1 0.000006163 -0.000002041 -0.000007167 10 1 -0.000002481 -0.000003452 -0.000073209 11 16 -0.000203153 0.000000004 0.000092390 12 6 0.000065115 0.000042944 0.000624982 13 6 0.000065115 -0.000042945 0.000624982 14 8 0.000662282 0.000000000 -0.000702459 15 8 -0.001096421 -0.000000002 -0.000253260 16 1 0.000012103 -0.000042306 0.000068878 17 1 0.000012015 0.000030350 0.000091585 18 1 0.000012103 0.000042307 0.000068880 19 1 0.000012015 -0.000030352 0.000091586 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096421 RMS 0.000260632 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 = 0.016179361 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.09676 # 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 3.142217 -0.697725 -0.105273 2 6 0 1.934427 -1.409800 -0.152740 3 6 0 0.731155 -0.710202 -0.190945 4 6 0 0.731155 0.710202 -0.190943 5 6 0 1.934428 1.409799 -0.152736 6 6 0 3.142218 0.697724 -0.105271 7 1 0 4.084923 -1.242318 -0.064902 8 1 0 1.940320 -2.498156 -0.151483 9 1 0 1.940321 2.498156 -0.151475 10 1 0 4.084923 1.242316 -0.064898 11 16 0 -1.737625 0.000000 0.155118 12 6 0 -0.619452 1.342580 -0.189482 13 6 0 -0.619453 -1.342579 -0.189486 14 8 0 -2.812590 0.000002 -0.812643 15 8 0 -2.065224 -0.000002 1.563193 16 1 0 -0.692803 2.158537 0.557865 17 1 0 -0.839921 1.840375 -1.156054 18 1 0 -0.692804 -2.158538 0.557858 19 1 0 -0.839922 -1.840371 -1.156060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402876 0.000000 3 C 2.412616 1.392394 0.000000 4 C 2.793353 2.437977 1.420404 0.000000 5 C 2.429541 2.819599 2.437977 1.392394 0.000000 6 C 1.395450 2.429541 2.793353 2.412616 1.402876 7 H 1.089451 2.158796 3.398057 3.882779 3.415563 8 H 2.165235 1.088373 2.158800 3.428877 3.907960 9 H 3.414725 3.907960 3.428877 2.158800 1.088373 10 H 2.157333 3.415563 3.882779 3.398057 2.158796 11 S 4.936343 3.945412 2.592107 2.592107 3.945412 12 C 4.280198 3.754896 2.457246 1.491323 2.555029 13 C 3.817472 2.555029 1.491323 2.457246 3.754896 14 O 6.037128 4.995716 3.667291 3.667291 4.995716 15 O 5.512535 4.574841 3.376554 3.376554 4.574841 16 H 4.827563 4.487797 3.289078 2.164727 2.822747 17 H 4.837719 4.389451 3.147246 2.162640 2.981452 18 H 4.157055 2.822747 2.164727 3.289078 4.487797 19 H 4.274018 2.981452 2.162640 3.147246 4.389451 6 7 8 9 10 6 C 0.000000 7 H 2.157333 0.000000 8 H 3.414725 2.486755 0.000000 9 H 2.165235 4.312534 4.996312 0.000000 10 H 1.089451 2.484633 4.312534 2.486755 0.000000 11 S 4.936343 5.957669 4.456688 4.456688 5.957669 12 C 3.817472 5.369205 4.615749 2.808779 4.707093 13 C 4.280198 4.707093 2.808779 4.615749 5.369205 14 O 6.037128 7.048273 5.409998 5.409998 7.048273 15 O 5.512535 6.482156 5.022477 5.022477 6.482156 16 H 4.157055 5.897483 5.396416 2.748062 4.904484 17 H 4.274018 5.911658 5.249930 3.028466 5.079606 18 H 4.827563 4.904484 2.748062 5.396416 5.897483 19 H 4.837719 5.079606 3.028466 5.249930 5.911658 11 12 13 14 15 11 S 0.000000 12 C 1.780893 0.000000 13 C 1.780893 2.685160 0.000000 14 O 1.446414 2.645883 2.645883 0.000000 15 O 1.445682 2.639063 2.639063 2.490613 0.000000 16 H 2.431695 1.108916 3.580745 3.321304 2.748366 17 H 2.431465 1.109354 3.333775 2.719618 3.504662 18 H 2.431695 3.580744 1.108916 3.321304 2.748366 19 H 2.431465 3.333775 1.109354 2.719618 3.504662 16 17 18 19 16 H 0.000000 17 H 1.749397 0.000000 18 H 4.317076 4.353211 0.000000 19 H 4.353211 3.680746 1.749397 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196731 0.6828839 0.6068358 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3590600412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.100423548337 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 0.000069705 -0.000009532 -0.000486060 2 6 0.000069577 0.000022731 -0.000076312 3 6 0.000062730 -0.000008672 0.000303193 4 6 0.000062730 0.000008670 0.000303187 5 6 0.000069578 -0.000022731 -0.000076315 6 6 0.000069704 0.000009534 -0.000486054 7 1 -0.000003688 0.000003430 -0.000068944 8 1 0.000005528 0.000002004 -0.000006807 9 1 0.000005528 -0.000002004 -0.000006808 10 1 -0.000003688 -0.000003430 -0.000068942 11 16 -0.000186670 -0.000000005 0.000087339 12 6 0.000060503 0.000039751 0.000592637 13 6 0.000060503 -0.000039753 0.000592638 14 8 0.000641023 0.000000001 -0.000653705 15 8 -0.001028959 0.000000004 -0.000254150 16 1 0.000011472 -0.000041717 0.000064001 17 1 0.000011476 0.000027659 0.000088552 18 1 0.000011472 0.000041716 0.000063999 19 1 0.000011477 -0.000027658 0.000088552 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028959 RMS 0.000246119 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 = 0.017274267 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.34108 # 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 3.143839 -0.697741 -0.115214 2 6 0 1.935747 -1.409720 -0.154317 3 6 0 0.732150 -0.710144 -0.184741 4 6 0 0.732150 0.710144 -0.184739 5 6 0 1.935748 1.409720 -0.154313 6 6 0 3.143839 0.697739 -0.115212 7 1 0 4.086805 -1.242335 -0.081562 8 1 0 1.941595 -2.498082 -0.153161 9 1 0 1.941596 2.498082 -0.153154 10 1 0 4.086806 1.242333 -0.081558 11 16 0 -1.738708 0.000000 0.155698 12 6 0 -0.618025 1.343233 -0.177318 13 6 0 -0.618026 -1.343232 -0.177322 14 8 0 -2.803433 0.000002 -0.823381 15 8 0 -2.081219 -0.000002 1.560267 16 1 0 -0.690206 2.152736 0.577259 17 1 0 -0.838096 1.849870 -1.139457 18 1 0 -0.690208 -2.152737 0.577253 19 1 0 -0.838097 -1.849866 -1.139463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402829 0.000000 3 C 2.412723 1.392472 0.000000 4 C 2.793424 2.437908 1.420289 0.000000 5 C 2.429486 2.819440 2.437908 1.392472 0.000000 6 C 1.395480 2.429486 2.793424 2.412723 1.402829 7 H 1.089450 2.158787 3.398174 3.882851 3.415514 8 H 2.165193 1.088378 2.158814 3.428771 3.907807 9 H 3.414690 3.907807 3.428771 2.158814 1.088378 10 H 2.157361 3.415514 3.882851 3.398174 2.158787 11 S 4.939584 3.947789 2.593326 2.593326 3.947789 12 C 4.280309 3.755134 2.457516 1.491251 2.554742 13 C 3.817347 2.554742 1.491251 2.457516 3.755134 14 O 6.029791 4.989467 3.662310 3.662310 4.989467 15 O 5.531302 4.589458 3.385912 3.385912 4.589458 16 H 4.827488 4.485747 3.286309 2.164442 2.825404 17 H 4.836859 4.391997 3.151322 2.162438 2.976315 18 H 4.158898 2.825404 2.164442 3.286309 4.485747 19 H 4.269929 2.976315 2.162437 3.151322 4.391997 6 7 8 9 10 6 C 0.000000 7 H 2.157361 0.000000 8 H 3.414690 2.486756 0.000000 9 H 2.165193 4.312513 4.996164 0.000000 10 H 1.089450 2.484668 4.312513 2.486756 0.000000 11 S 4.939584 5.961232 4.458748 4.458748 5.961232 12 C 3.817347 5.369335 4.616052 2.808188 4.706887 13 C 4.280309 4.706887 2.808188 4.616052 5.369335 14 O 6.029791 7.040531 5.404156 5.404156 7.040531 15 O 5.531302 6.502578 5.035799 5.035800 6.502578 16 H 4.158898 5.897490 5.393515 2.753026 4.907415 17 H 4.269929 5.910629 5.253966 3.019878 5.073747 18 H 4.827488 4.907415 2.753026 5.393515 5.897490 19 H 4.836859 5.073747 3.019878 5.253965 5.910629 11 12 13 14 15 11 S 0.000000 12 C 1.780759 0.000000 13 C 1.780759 2.686465 0.000000 14 O 1.446456 2.645311 2.645311 0.000000 15 O 1.445727 2.639018 2.639018 2.490656 0.000000 16 H 2.431325 1.109005 3.577205 3.325926 2.745087 17 H 2.431162 1.109426 3.342160 2.717437 3.500842 18 H 2.431325 3.577205 1.109005 3.325926 2.745087 19 H 2.431162 3.342160 1.109426 2.717437 3.500842 16 17 18 19 16 H 0.000000 17 H 1.749490 0.000000 18 H 4.305473 4.357732 0.000000 19 H 4.357732 3.699736 1.749490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204824 0.6821822 0.6061551 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3185567911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.100548383788 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 0.000058738 -0.000009389 -0.000457347 2 6 0.000062201 0.000022287 -0.000072424 3 6 0.000058819 -0.000009052 0.000284729 4 6 0.000058819 0.000009052 0.000284737 5 6 0.000062201 -0.000022286 -0.000072420 6 6 0.000058739 0.000009390 -0.000457355 7 1 -0.000004800 0.000003409 -0.000064774 8 1 0.000004933 0.000001968 -0.000006449 9 1 0.000004933 -0.000001968 -0.000006447 10 1 -0.000004800 -0.000003409 -0.000064776 11 16 -0.000171218 0.000000005 0.000082363 12 6 0.000056006 0.000036680 0.000560585 13 6 0.000056006 -0.000036681 0.000560584 14 8 0.000618839 0.000000000 -0.000606304 15 8 -0.000963037 -0.000000003 -0.000254010 16 1 0.000010845 -0.000041067 0.000059162 17 1 0.000010965 0.000024992 0.000085490 18 1 0.000010846 0.000041068 0.000059165 19 1 0.000010964 -0.000024995 0.000085492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963037 RMS 0.000231899 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 = 0.018485946 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.58539 # 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 3.145327 -0.697756 -0.125140 2 6 0 1.936992 -1.409645 -0.155904 3 6 0 0.733125 -0.710089 -0.178557 4 6 0 0.733126 0.710089 -0.178555 5 6 0 1.936993 1.409644 -0.155900 6 6 0 3.145327 0.697754 -0.125138 7 1 0 4.088506 -1.242352 -0.098184 8 1 0 1.942796 -2.498012 -0.154848 9 1 0 1.942798 2.498011 -0.154840 10 1 0 4.088507 1.242350 -0.098181 11 16 0 -1.739732 0.000000 0.156275 12 6 0 -0.616607 1.343858 -0.165110 13 6 0 -0.616608 -1.343857 -0.165114 14 8 0 -2.794085 0.000002 -0.834020 15 8 0 -2.097132 -0.000002 1.557178 16 1 0 -0.687613 2.146793 0.596688 17 1 0 -0.836304 1.859347 -1.122701 18 1 0 -0.687614 -2.146795 0.596681 19 1 0 -0.836305 -1.859343 -1.122706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402784 0.000000 3 C 2.412824 1.392547 0.000000 4 C 2.793491 2.437843 1.420179 0.000000 5 C 2.429434 2.819288 2.437843 1.392547 0.000000 6 C 1.395510 2.429434 2.793491 2.412824 1.402784 7 H 1.089449 2.158779 3.398285 3.882919 3.415468 8 H 2.165152 1.088383 2.158827 3.428670 3.907660 9 H 3.414657 3.907660 3.428670 2.158827 1.088383 10 H 2.157389 3.415468 3.882919 3.398285 2.158779 11 S 4.942656 3.950045 2.594487 2.594487 3.950045 12 C 4.280412 3.755360 2.457775 1.491182 2.554464 13 C 3.817224 2.554464 1.491182 2.457775 3.755360 14 O 6.022124 4.982974 3.657194 3.657194 4.982974 15 O 5.549813 4.603900 3.395196 3.395196 4.603900 16 H 4.827413 4.483659 3.283486 2.164167 2.828133 17 H 4.836041 4.394562 3.155395 2.162248 2.971215 18 H 4.160790 2.828133 2.164167 3.283486 4.483659 19 H 4.265890 2.971215 2.162248 3.155395 4.394562 6 7 8 9 10 6 C 0.000000 7 H 2.157389 0.000000 8 H 3.414657 2.486757 0.000000 9 H 2.165152 4.312492 4.996023 0.000000 10 H 1.089449 2.484702 4.312492 2.486757 0.000000 11 S 4.942656 5.964607 4.460703 4.460703 5.964607 12 C 3.817224 5.369455 4.616342 2.807620 4.706685 13 C 4.280412 4.706685 2.807620 4.616342 5.369455 14 O 6.022124 7.032421 5.398091 5.398091 7.032421 15 O 5.549813 6.522712 5.048970 5.048971 6.522712 16 H 4.160790 5.897496 5.390554 2.758117 4.910415 17 H 4.265890 5.909647 5.258014 3.011321 5.067947 18 H 4.827413 4.910415 2.758117 5.390554 5.897496 19 H 4.836041 5.067947 3.011321 5.258015 5.909647 11 12 13 14 15 11 S 0.000000 12 C 1.780632 0.000000 13 C 1.780632 2.687715 0.000000 14 O 1.446494 2.644768 2.644768 0.000000 15 O 1.445774 2.638975 2.638975 2.490696 0.000000 16 H 2.430975 1.109091 3.573517 3.330594 2.741900 17 H 2.430870 1.109493 3.350486 2.715401 3.496943 18 H 2.430975 3.573517 1.109091 3.330594 2.741899 19 H 2.430870 3.350486 1.109493 2.715401 3.496943 16 17 18 19 16 H 0.000000 17 H 1.749580 0.000000 18 H 4.293588 4.362059 0.000000 19 H 4.362059 3.718690 1.749580 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212410 0.6815176 0.6055103 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2801652894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.100665889079 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048576 -0.000009298 -0.000429239 2 6 0.000055334 0.000021866 -0.000068506 3 6 0.000055029 -0.000009369 0.000266758 4 6 0.000055028 0.000009368 0.000266744 5 6 0.000055334 -0.000021865 -0.000068514 6 6 0.000048575 0.000009299 -0.000429229 7 1 -0.000005820 0.000003389 -0.000060700 8 1 0.000004377 0.000001935 -0.000006087 9 1 0.000004377 -0.000001935 -0.000006090 10 1 -0.000005820 -0.000003388 -0.000060698 11 16 -0.000156765 -0.000000006 0.000077474 12 6 0.000051633 0.000033753 0.000528815 13 6 0.000051632 -0.000033756 0.000528818 14 8 0.000595741 0.000000001 -0.000560258 15 8 -0.000898629 0.000000005 -0.000252831 16 1 0.000010224 -0.000040360 0.000054378 17 1 0.000010475 0.000022357 0.000082398 18 1 0.000010222 0.000040357 0.000054372 19 1 0.000010478 -0.000022352 0.000082396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898629 RMS 0.000217960 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 = 0.019813520 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.82970 # 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 3.146681 -0.697770 -0.135051 2 6 0 1.938164 -1.409572 -0.157500 3 6 0 0.734081 -0.710037 -0.172392 4 6 0 0.734081 0.710037 -0.172389 5 6 0 1.938164 1.409572 -0.157496 6 6 0 3.146682 0.697769 -0.135049 7 1 0 4.090026 -1.242368 -0.114771 8 1 0 1.943924 -2.497945 -0.156542 9 1 0 1.943925 2.497944 -0.156535 10 1 0 4.090026 1.242366 -0.114767 11 16 0 -1.740697 0.000000 0.156850 12 6 0 -0.615199 1.344455 -0.152862 13 6 0 -0.615200 -1.344454 -0.152866 14 8 0 -2.784547 0.000002 -0.844558 15 8 0 -2.112958 -0.000002 1.553925 16 1 0 -0.685023 2.140709 0.616144 17 1 0 -0.834545 1.868801 -1.105786 18 1 0 -0.685024 -2.140711 0.616137 19 1 0 -0.834546 -1.868797 -1.105792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402741 0.000000 3 C 2.412921 1.392619 0.000000 4 C 2.793556 2.437782 1.420073 0.000000 5 C 2.429384 2.819144 2.437782 1.392619 0.000000 6 C 1.395539 2.429384 2.793556 2.412921 1.402741 7 H 1.089448 2.158771 3.398391 3.882984 3.415423 8 H 2.165113 1.088388 2.158839 3.428573 3.907521 9 H 3.414626 3.907521 3.428573 2.158839 1.088388 10 H 2.157415 3.415423 3.882984 3.398391 2.158771 11 S 4.945559 3.952180 2.595588 2.595588 3.952180 12 C 4.280508 3.755576 2.458022 1.491116 2.554198 13 C 3.817102 2.554198 1.491116 2.458022 3.755576 14 O 6.014129 4.976238 3.651945 3.651945 4.976238 15 O 5.568063 4.618165 3.404401 3.404401 4.618165 16 H 4.827341 4.481532 3.280609 2.163901 2.830935 17 H 4.835264 4.397146 3.159465 2.162071 2.966153 18 H 4.162731 2.830935 2.163901 3.280609 4.481533 19 H 4.261903 2.966153 2.162071 3.159464 4.397146 6 7 8 9 10 6 C 0.000000 7 H 2.157415 0.000000 8 H 3.414626 2.486759 0.000000 9 H 2.165113 4.312473 4.995889 0.000000 10 H 1.089448 2.484733 4.312473 2.486759 0.000000 11 S 4.945559 5.967795 4.462552 4.462552 5.967795 12 C 3.817102 5.369566 4.616618 2.807075 4.706487 13 C 4.280508 4.706487 2.807075 4.616618 5.369566 14 O 6.014129 7.023946 5.391803 5.391803 7.023946 15 O 5.568063 6.542555 5.061987 5.061987 6.542555 16 H 4.162731 5.897503 5.387534 2.763335 4.913487 17 H 4.261903 5.908712 5.262074 3.002799 5.062208 18 H 4.827341 4.913487 2.763335 5.387534 5.897503 19 H 4.835264 5.062207 3.002799 5.262074 5.908712 11 12 13 14 15 11 S 0.000000 12 C 1.780512 0.000000 13 C 1.780512 2.688908 0.000000 14 O 1.446527 2.644251 2.644251 0.000000 15 O 1.445821 2.638933 2.638933 2.490734 0.000000 16 H 2.430645 1.109174 3.569680 3.335308 2.738809 17 H 2.430592 1.109557 3.358746 2.713513 3.492968 18 H 2.430645 3.569680 1.109174 3.335308 2.738809 19 H 2.430592 3.358746 1.109557 2.713513 3.492968 16 17 18 19 16 H 0.000000 17 H 1.749667 0.000000 18 H 4.281420 4.366184 0.000000 19 H 4.366184 3.737598 1.749667 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219500 0.6808900 0.6049013 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2438836371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_IRC.chk" B after Tr= 0.000153 0.000000 0.000409 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100776195056 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 0.000039222 -0.000009194 -0.000401669 2 6 0.000048904 0.000021463 -0.000064593 3 6 0.000051386 -0.000009681 0.000249210 4 6 0.000051386 0.000009682 0.000249227 5 6 0.000048903 -0.000021462 -0.000064581 6 6 0.000039223 0.000009194 -0.000401678 7 1 -0.000006751 0.000003370 -0.000056712 8 1 0.000003858 0.000001903 -0.000005734 9 1 0.000003858 -0.000001903 -0.000005728 10 1 -0.000006750 -0.000003370 -0.000056713 11 16 -0.000143274 0.000000007 0.000072658 12 6 0.000047371 0.000030964 0.000497333 13 6 0.000047372 -0.000030964 0.000497330 14 8 0.000571762 0.000000000 -0.000515516 15 8 -0.000835705 -0.000000004 -0.000250652 16 1 0.000009603 -0.000039590 0.000049631 17 1 0.000010014 0.000019744 0.000079271 18 1 0.000009606 0.000039593 0.000049639 19 1 0.000010011 -0.000019752 0.000079275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835705 RMS 0.000204291 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 = 0.021287360 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.07401 # 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 3.147903 -0.697784 -0.144948 2 6 0 1.939260 -1.409504 -0.159104 3 6 0 0.735016 -0.709987 -0.166244 4 6 0 0.735016 0.709987 -0.166242 5 6 0 1.939260 1.409504 -0.159100 6 6 0 3.147903 0.697783 -0.144946 7 1 0 4.091365 -1.242382 -0.131322 8 1 0 1.944978 -2.497881 -0.158243 9 1 0 1.944979 2.497881 -0.158235 10 1 0 4.091366 1.242380 -0.131319 11 16 0 -1.741603 0.000000 0.157422 12 6 0 -0.613802 1.345022 -0.140575 13 6 0 -0.613803 -1.345021 -0.140579 14 8 0 -2.774821 0.000002 -0.854995 15 8 0 -2.128696 -0.000002 1.550510 16 1 0 -0.682439 2.134485 0.635621 17 1 0 -0.832818 1.878225 -1.088718 18 1 0 -0.682440 -2.134486 0.635615 19 1 0 -0.832819 -1.878222 -1.088723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402699 0.000000 3 C 2.413012 1.392688 0.000000 4 C 2.793617 2.437723 1.419973 0.000000 5 C 2.429337 2.819008 2.437723 1.392688 0.000000 6 C 1.395567 2.429337 2.793617 2.413012 1.402699 7 H 1.089447 2.158764 3.398492 3.883045 3.415381 8 H 2.165076 1.088392 2.158851 3.428482 3.907389 9 H 3.414597 3.907389 3.428482 2.158851 1.088392 10 H 2.157440 3.415381 3.883045 3.398492 2.158764 11 S 4.948293 3.954193 2.596629 2.596629 3.954193 12 C 4.280596 3.755780 2.458257 1.491053 2.553944 13 C 3.816984 2.553944 1.491053 2.458257 3.755780 14 O 6.005808 4.969258 3.646562 3.646562 4.969258 15 O 5.586051 4.632250 3.413527 3.413527 4.632250 16 H 4.827272 4.479370 3.277680 2.163645 2.833811 17 H 4.834528 4.399746 3.163527 2.161908 2.961133 18 H 4.164723 2.833811 2.163645 3.277680 4.479369 19 H 4.257968 2.961133 2.161908 3.163527 4.399746 6 7 8 9 10 6 C 0.000000 7 H 2.157440 0.000000 8 H 3.414597 2.486761 0.000000 9 H 2.165076 4.312454 4.995762 0.000000 10 H 1.089447 2.484763 4.312454 2.486761 0.000000 11 S 4.948293 5.970796 4.464296 4.464295 5.970796 12 C 3.816984 5.369669 4.616879 2.806556 4.706296 13 C 4.280596 4.706296 2.806556 4.616879 5.369669 14 O 6.005808 7.015107 5.385293 5.385293 7.015107 15 O 5.586051 6.562105 5.074845 5.074845 6.562105 16 H 4.164724 5.897511 5.384455 2.768680 4.916631 17 H 4.257968 5.907823 5.266141 2.994316 5.056530 18 H 4.827272 4.916631 2.768681 5.384455 5.897511 19 H 4.834529 5.056530 2.994315 5.266141 5.907824 11 12 13 14 15 11 S 0.000000 12 C 1.780399 0.000000 13 C 1.780399 2.690043 0.000000 14 O 1.446557 2.643762 2.643762 0.000000 15 O 1.445868 2.638894 2.638894 2.490770 0.000000 16 H 2.430335 1.109254 3.565692 3.340062 2.735820 17 H 2.430326 1.109616 3.366935 2.711775 3.488920 18 H 2.430335 3.565692 1.109254 3.340062 2.735820 19 H 2.430326 3.366936 1.109616 2.711775 3.488920 16 17 18 19 16 H 0.000000 17 H 1.749751 0.000000 18 H 4.268971 4.370102 0.000000 19 H 4.370102 3.756448 1.749751 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226109 0.6802993 0.6043281 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2097106106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.100879426571 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030658 -0.000009079 -0.000374654 2 6 0.000042892 0.000021087 -0.000060638 3 6 0.000047897 -0.000010000 0.000232111 4 6 0.000047897 0.000009997 0.000232101 5 6 0.000042894 -0.000021088 -0.000060653 6 6 0.000030657 0.000009081 -0.000374653 7 1 -0.000007597 0.000003351 -0.000052809 8 1 0.000003375 0.000001873 -0.000005369 9 1 0.000003376 -0.000001873 -0.000005376 10 1 -0.000007597 -0.000003350 -0.000052810 11 16 -0.000130730 -0.000000008 0.000067920 12 6 0.000043220 0.000028304 0.000466119 13 6 0.000043220 -0.000028308 0.000466119 14 8 0.000546937 0.000000003 -0.000472051 15 8 -0.000774225 0.000000003 -0.000247486 16 1 0.000008994 -0.000038767 0.000044949 17 1 0.000009568 0.000017180 0.000076121 18 1 0.000008992 0.000038763 0.000044940 19 1 0.000009570 -0.000017170 0.000076119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774225 RMS 0.000190881 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 = 0.022934762 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.31832 # 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 3.148992 -0.697797 -0.154830 2 6 0 1.940280 -1.409440 -0.160715 3 6 0 0.735930 -0.709939 -0.160113 4 6 0 0.735931 0.709939 -0.160111 5 6 0 1.940281 1.409439 -0.160712 6 6 0 3.148993 0.697796 -0.154828 7 1 0 4.092525 -1.242396 -0.147839 8 1 0 1.945958 -2.497821 -0.159949 9 1 0 1.945959 2.497821 -0.159942 10 1 0 4.092526 1.242394 -0.147836 11 16 0 -1.742450 0.000000 0.157991 12 6 0 -0.612415 1.345559 -0.128251 13 6 0 -0.612416 -1.345558 -0.128256 14 8 0 -2.764908 0.000002 -0.865328 15 8 0 -2.144342 -0.000002 1.546931 16 1 0 -0.679862 2.128120 0.655114 17 1 0 -0.831121 1.887617 -1.071497 18 1 0 -0.679863 -2.128122 0.655107 19 1 0 -0.831122 -1.887613 -1.071503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402660 0.000000 3 C 2.413098 1.392753 0.000000 4 C 2.793674 2.437668 1.419879 0.000000 5 C 2.429292 2.818879 2.437668 1.392753 0.000000 6 C 1.395593 2.429292 2.793674 2.413098 1.402660 7 H 1.089446 2.158756 3.398586 3.883103 3.415341 8 H 2.165042 1.088397 2.158863 3.428395 3.907265 9 H 3.414570 3.907265 3.428395 2.158863 1.088397 10 H 2.157463 3.415341 3.883103 3.398586 2.158756 11 S 4.950857 3.956084 2.597610 2.597610 3.956084 12 C 4.280677 3.755972 2.458480 1.490994 2.553701 13 C 3.816869 2.553701 1.490994 2.458480 3.755972 14 O 5.997161 4.962036 3.641046 3.641046 4.962036 15 O 5.603775 4.646150 3.422569 3.422569 4.646150 16 H 4.827208 4.477170 3.274698 2.163399 2.836763 17 H 4.833833 4.402360 3.167581 2.161759 2.956155 18 H 4.166769 2.836763 2.163399 3.274698 4.477170 19 H 4.254087 2.956155 2.161759 3.167581 4.402360 6 7 8 9 10 6 C 0.000000 7 H 2.157463 0.000000 8 H 3.414570 2.486763 0.000000 9 H 2.165042 4.312437 4.995642 0.000000 10 H 1.089446 2.484791 4.312437 2.486763 0.000000 11 S 4.950857 5.973610 4.465932 4.465932 5.973610 12 C 3.816869 5.369763 4.617126 2.806063 4.706112 13 C 4.280677 4.706112 2.806063 4.617126 5.369763 14 O 5.997161 7.005907 5.378562 5.378562 7.005907 15 O 5.603775 6.581360 5.087543 5.087543 6.581360 16 H 4.166769 5.897524 5.381319 2.774154 4.919850 17 H 4.254088 5.906981 5.270214 2.985876 5.050917 18 H 4.827209 4.919850 2.774154 5.381319 5.897524 19 H 4.833833 5.050917 2.985876 5.270213 5.906980 11 12 13 14 15 11 S 0.000000 12 C 1.780293 0.000000 13 C 1.780293 2.691118 0.000000 14 O 1.446582 2.643299 2.643299 0.000000 15 O 1.445916 2.638858 2.638858 2.490803 0.000000 16 H 2.430045 1.109330 3.561553 3.344854 2.732937 17 H 2.430074 1.109672 3.375050 2.710189 3.484799 18 H 2.430045 3.561553 1.109330 3.344854 2.732937 19 H 2.430074 3.375049 1.109672 2.710189 3.484799 16 17 18 19 16 H 0.000000 17 H 1.749831 0.000000 18 H 4.256242 4.373809 0.000000 19 H 4.373808 3.775230 1.749831 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232248 0.6797454 0.6037905 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1776459928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.100975702291 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 29 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022805 -0.000009036 -0.000348144 2 6 0.000037394 0.000020735 -0.000056715 3 6 0.000044514 -0.000010235 0.000215400 4 6 0.000044514 0.000010237 0.000215396 5 6 0.000037391 -0.000020734 -0.000056698 6 6 0.000022806 0.000009036 -0.000348137 7 1 -0.000008359 0.000003333 -0.000048989 8 1 0.000002929 0.000001845 -0.000005021 9 1 0.000002929 -0.000001845 -0.000005013 10 1 -0.000008359 -0.000003334 -0.000048986 11 16 -0.000119060 0.000000006 0.000063298 12 6 0.000039179 0.000025803 0.000435171 13 6 0.000039179 -0.000025801 0.000435172 14 8 0.000521234 -0.000000005 -0.000429870 15 8 -0.000714163 0.000000002 -0.000243345 16 1 0.000008387 -0.000037878 0.000040300 17 1 0.000009147 0.000014632 0.000072935 18 1 0.000008388 0.000037881 0.000040310 19 1 0.000009145 -0.000014643 0.000072936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714163 RMS 0.000177717 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 = 0.024786137 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.56264 # 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 3.149949 -0.697810 -0.164699 2 6 0 1.941225 -1.409379 -0.162334 3 6 0 0.736824 -0.709895 -0.153997 4 6 0 0.736824 0.709895 -0.153995 5 6 0 1.941226 1.409379 -0.162329 6 6 0 3.149949 0.697808 -0.164696 7 1 0 4.093506 -1.242409 -0.164323 8 1 0 1.946863 -2.497765 -0.161661 9 1 0 1.946865 2.497764 -0.161653 10 1 0 4.093507 1.242407 -0.164319 11 16 0 -1.743239 0.000000 0.158557 12 6 0 -0.611039 1.346065 -0.115894 13 6 0 -0.611039 -1.346065 -0.115897 14 8 0 -2.754810 0.000002 -0.875555 15 8 0 -2.159894 -0.000002 1.543190 16 1 0 -0.677293 2.121617 0.674614 17 1 0 -0.829454 1.896969 -1.054129 18 1 0 -0.677294 -2.121618 0.674609 19 1 0 -0.829455 -1.896965 -1.054134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402622 0.000000 3 C 2.413179 1.392814 0.000000 4 C 2.793728 2.437617 1.419790 0.000000 5 C 2.429251 2.818758 2.437617 1.392814 0.000000 6 C 1.395618 2.429251 2.793728 2.413179 1.402622 7 H 1.089445 2.158749 3.398675 3.883157 3.415303 8 H 2.165009 1.088400 2.158873 3.428314 3.907148 9 H 3.414544 3.907148 3.428314 2.158873 1.088400 10 H 2.157486 3.415303 3.883157 3.398675 2.158749 11 S 4.953253 3.957853 2.598529 2.598529 3.957853 12 C 4.280751 3.756153 2.458690 1.490939 2.553472 13 C 3.816759 2.553472 1.490939 2.458690 3.756153 14 O 5.988191 4.954572 3.635396 3.635396 4.954572 15 O 5.621232 4.659864 3.431525 3.431525 4.659864 16 H 4.827152 4.474936 3.271664 2.163164 2.839789 17 H 4.833178 4.404986 3.171624 2.161623 2.951223 18 H 4.168868 2.839789 2.163164 3.271664 4.474936 19 H 4.250262 2.951223 2.161623 3.171625 4.404986 6 7 8 9 10 6 C 0.000000 7 H 2.157486 0.000000 8 H 3.414544 2.486765 0.000000 9 H 2.165009 4.312421 4.995530 0.000000 10 H 1.089445 2.484817 4.312421 2.486765 0.000000 11 S 4.953253 5.976238 4.467463 4.467463 5.976238 12 C 3.816759 5.369850 4.617357 2.805597 4.705936 13 C 4.280751 4.705936 2.805597 4.617357 5.369850 14 O 5.988191 6.996347 5.371612 5.371612 6.996347 15 O 5.621232 6.600317 5.100078 5.100077 6.600317 16 H 4.168868 5.897543 5.378126 2.779754 4.923144 17 H 4.250262 5.906182 5.274289 2.977485 5.045370 18 H 4.827151 4.923144 2.779755 5.378126 5.897543 19 H 4.833178 5.045370 2.977484 5.274289 5.906182 11 12 13 14 15 11 S 0.000000 12 C 1.780194 0.000000 13 C 1.780194 2.692130 0.000000 14 O 1.446604 2.642863 2.642863 0.000000 15 O 1.445963 2.638827 2.638827 2.490833 0.000000 16 H 2.429776 1.109402 3.557262 3.349679 2.730164 17 H 2.429835 1.109723 3.383083 2.708757 3.480608 18 H 2.429776 3.557262 1.109402 3.349679 2.730163 19 H 2.429835 3.383083 1.109723 2.708757 3.480608 16 17 18 19 16 H 0.000000 17 H 1.749907 0.000000 18 H 4.243235 4.377297 0.000000 19 H 4.377297 3.793934 1.749907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237928 0.6792281 0.6032885 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1476861952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.101065134491 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015707 -0.000008962 -0.000322107 2 6 0.000032275 0.000020403 -0.000052760 3 6 0.000041296 -0.000010493 0.000199062 4 6 0.000041295 0.000010489 0.000199071 5 6 0.000032278 -0.000020404 -0.000052768 6 6 0.000015706 0.000008964 -0.000322117 7 1 -0.000009044 0.000003318 -0.000045240 8 1 0.000002516 0.000001819 -0.000004659 9 1 0.000002516 -0.000001818 -0.000004667 10 1 -0.000009043 -0.000003316 -0.000045245 11 16 -0.000108313 -0.000000005 0.000058780 12 6 0.000035228 0.000023428 0.000404478 13 6 0.000035228 -0.000023433 0.000404477 14 8 0.000494744 0.000000006 -0.000388872 15 8 -0.000655458 -0.000000002 -0.000238308 16 1 0.000007790 -0.000036937 0.000035722 17 1 0.000008743 0.000012144 0.000069720 18 1 0.000007790 0.000036935 0.000035713 19 1 0.000008745 -0.000012134 0.000069720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655458 RMS 0.000164787 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 = 0.026895318 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.80695 # 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 3.150773 -0.697821 -0.174552 2 6 0 1.942094 -1.409323 -0.163957 3 6 0 0.737696 -0.709853 -0.147896 4 6 0 0.737696 0.709853 -0.147894 5 6 0 1.942095 1.409322 -0.163953 6 6 0 3.150773 0.697820 -0.174550 7 1 0 4.094309 -1.242421 -0.180773 8 1 0 1.947694 -2.497713 -0.163376 9 1 0 1.947696 2.497712 -0.163369 10 1 0 4.094309 1.242419 -0.180770 11 16 0 -1.743969 0.000000 0.159119 12 6 0 -0.609673 1.346539 -0.103503 13 6 0 -0.609674 -1.346539 -0.103507 14 8 0 -2.744528 0.000002 -0.885674 15 8 0 -2.175349 -0.000002 1.539285 16 1 0 -0.674734 2.114975 0.694118 17 1 0 -0.827816 1.906277 -1.036615 18 1 0 -0.674736 -2.114977 0.694111 19 1 0 -0.827817 -1.906273 -1.036621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402587 0.000000 3 C 2.413254 1.392872 0.000000 4 C 2.793778 2.437569 1.419707 0.000000 5 C 2.429211 2.818645 2.437569 1.392872 0.000000 6 C 1.395641 2.429212 2.793779 2.413254 1.402587 7 H 1.089444 2.158742 3.398759 3.883208 3.415267 8 H 2.164978 1.088404 2.158883 3.428238 3.907039 9 H 3.414521 3.907039 3.428238 2.158883 1.088404 10 H 2.157506 3.415267 3.883208 3.398759 2.158742 11 S 4.955480 3.959499 2.599386 2.599386 3.959499 12 C 4.280819 3.756321 2.458887 1.490887 2.553256 13 C 3.816653 2.553256 1.490887 2.458887 3.756321 14 O 5.978898 4.946868 3.629614 3.629613 4.946868 15 O 5.638419 4.673389 3.440392 3.440392 4.673389 16 H 4.827102 4.472668 3.268578 2.162940 2.842891 17 H 4.832562 4.407623 3.175655 2.161500 2.946339 18 H 4.171022 2.842891 2.162940 3.268578 4.472669 19 H 4.246492 2.946339 2.161500 3.175655 4.407623 6 7 8 9 10 6 C 0.000000 7 H 2.157506 0.000000 8 H 3.414521 2.486768 0.000000 9 H 2.164978 4.312406 4.995424 0.000000 10 H 1.089444 2.484841 4.312406 2.486768 0.000000 11 S 4.955480 5.978680 4.468887 4.468887 5.978681 12 C 3.816653 5.369929 4.617574 2.805159 4.705769 13 C 4.280819 4.705769 2.805159 4.617574 5.369929 14 O 5.978898 6.986429 5.364443 5.364442 6.986429 15 O 5.638419 6.618974 5.112446 5.112446 6.618974 16 H 4.171022 5.897569 5.374878 2.785482 4.926516 17 H 4.246492 5.905428 5.278364 2.969145 5.039891 18 H 4.827103 4.926516 2.785482 5.374878 5.897569 19 H 4.832561 5.039891 2.969145 5.278364 5.905428 11 12 13 14 15 11 S 0.000000 12 C 1.780102 0.000000 13 C 1.780102 2.693078 0.000000 14 O 1.446621 2.642453 2.642453 0.000000 15 O 1.446011 2.638800 2.638800 2.490862 0.000000 16 H 2.429528 1.109471 3.552818 3.354534 2.727504 17 H 2.429610 1.109771 3.391030 2.707481 3.476349 18 H 2.429528 3.552818 1.109471 3.354534 2.727504 19 H 2.429610 3.391030 1.109771 2.707480 3.476349 16 17 18 19 16 H 0.000000 17 H 1.749979 0.000000 18 H 4.229952 4.380563 0.000000 19 H 4.380563 3.812550 1.749979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243161 0.6787476 0.6028220 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1198310790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.101147828885 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 0.000009310 -0.000008912 -0.000296547 2 6 0.000027591 0.000020096 -0.000048835 3 6 0.000038207 -0.000010707 0.000183085 4 6 0.000038208 0.000010709 0.000183075 5 6 0.000027589 -0.000020095 -0.000048832 6 6 0.000009311 0.000008912 -0.000296529 7 1 -0.000009648 0.000003302 -0.000041572 8 1 0.000002138 0.000001794 -0.000004311 9 1 0.000002138 -0.000001794 -0.000004304 10 1 -0.000009649 -0.000003303 -0.000041565 11 16 -0.000098471 0.000000003 0.000054294 12 6 0.000031395 0.000021219 0.000374039 13 6 0.000031395 -0.000021217 0.000374040 14 8 0.000467470 -0.000000004 -0.000349041 15 8 -0.000598093 0.000000004 -0.000232300 16 1 0.000007194 -0.000035930 0.000031179 17 1 0.000008360 0.000009671 0.000066468 18 1 0.000007194 0.000035932 0.000031188 19 1 0.000008359 -0.000009680 0.000066467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598093 RMS 0.000152083 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 = 0.029309962 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.05126 # 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 3.151465 -0.697832 -0.184392 2 6 0 1.942887 -1.409270 -0.165586 3 6 0 0.738546 -0.709815 -0.141808 4 6 0 0.738546 0.709815 -0.141806 5 6 0 1.942888 1.409270 -0.165581 6 6 0 3.151465 0.697831 -0.184390 7 1 0 4.094934 -1.242432 -0.197193 8 1 0 1.948451 -2.497664 -0.165096 9 1 0 1.948452 2.497663 -0.165088 10 1 0 4.094934 1.242431 -0.197189 11 16 0 -1.744640 0.000000 0.159678 12 6 0 -0.608319 1.346981 -0.091083 13 6 0 -0.608320 -1.346980 -0.091086 14 8 0 -2.734065 0.000002 -0.895684 15 8 0 -2.190705 -0.000002 1.535218 16 1 0 -0.672187 2.108197 0.713616 17 1 0 -0.826206 1.915535 -1.018961 18 1 0 -0.672188 -2.108198 0.713611 19 1 0 -0.826207 -1.915532 -1.018966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402554 0.000000 3 C 2.413325 1.392926 0.000000 4 C 2.793825 2.437524 1.419629 0.000000 5 C 2.429175 2.818540 2.437524 1.392926 0.000000 6 C 1.395664 2.429175 2.793825 2.413325 1.402554 7 H 1.089443 2.158735 3.398836 3.883255 3.415234 8 H 2.164950 1.088408 2.158893 3.428167 3.906938 9 H 3.414499 3.906938 3.428167 2.158893 1.088408 10 H 2.157526 3.415234 3.883255 3.398836 2.158735 11 S 4.957539 3.961022 2.600181 2.600181 3.961022 12 C 4.280881 3.756478 2.459070 1.490839 2.553055 13 C 3.816554 2.553055 1.490839 2.459070 3.756478 14 O 5.969285 4.938924 3.623699 3.623699 4.938924 15 O 5.655334 4.686721 3.449168 3.449168 4.686721 16 H 4.827063 4.470368 3.265442 2.162728 2.846069 17 H 4.831983 4.410268 3.179671 2.161391 2.941504 18 H 4.173232 2.846069 2.162728 3.265441 4.470368 19 H 4.242780 2.941504 2.161391 3.179671 4.410268 6 7 8 9 10 6 C 0.000000 7 H 2.157526 0.000000 8 H 3.414499 2.486770 0.000000 9 H 2.164950 4.312392 4.995327 0.000000 10 H 1.089443 2.484863 4.312392 2.486770 0.000000 11 S 4.957539 5.980937 4.470204 4.470204 5.980937 12 C 3.816554 5.370000 4.617775 2.804751 4.705612 13 C 4.280881 4.705612 2.804751 4.617775 5.370000 14 O 5.969286 6.976156 5.357056 5.357056 6.976156 15 O 5.655334 6.637329 5.124646 5.124645 6.637328 16 H 4.173232 5.897604 5.371576 2.791336 4.929966 17 H 4.242780 5.904716 5.282436 2.960862 5.034481 18 H 4.827063 4.929966 2.791336 5.371576 5.897604 19 H 4.831984 5.034481 2.960861 5.282437 5.904717 11 12 13 14 15 11 S 0.000000 12 C 1.780017 0.000000 13 C 1.780017 2.693961 0.000000 14 O 1.446634 2.642069 2.642069 0.000000 15 O 1.446058 2.638780 2.638780 2.490888 0.000000 16 H 2.429299 1.109536 3.548221 3.359415 2.724963 17 H 2.429400 1.109814 3.398887 2.706361 3.472026 18 H 2.429299 3.548221 1.109536 3.359415 2.724963 19 H 2.429400 3.398887 1.109814 2.706361 3.472026 16 17 18 19 16 H 0.000000 17 H 1.750047 0.000000 18 H 4.216395 4.383601 0.000000 19 H 4.383601 3.831067 1.750047 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247958 0.6783035 0.6023909 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0940788444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.101223884470 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 0.000003642 -0.000008801 -0.000271383 2 6 0.000023238 0.000019811 -0.000044899 3 6 0.000035299 -0.000010974 0.000167409 4 6 0.000035298 0.000010971 0.000167419 5 6 0.000023240 -0.000019811 -0.000044899 6 6 0.000003642 0.000008803 -0.000271405 7 1 -0.000010180 0.000003288 -0.000037961 8 1 0.000001794 0.000001771 -0.000003950 9 1 0.000001794 -0.000001771 -0.000003957 10 1 -0.000010179 -0.000003287 -0.000037968 11 16 -0.000089457 -0.000000002 0.000049888 12 6 0.000027647 0.000019141 0.000343833 13 6 0.000027647 -0.000019146 0.000343833 14 8 0.000439395 0.000000004 -0.000310356 15 8 -0.000542019 -0.000000004 -0.000225374 16 1 0.000006607 -0.000034868 0.000026707 17 1 0.000007992 0.000007260 0.000063183 18 1 0.000006607 0.000034866 0.000026699 19 1 0.000007993 -0.000007251 0.000063183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542019 RMS 0.000139589 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 = 0.032106122 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.29557 # 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 3.152025 -0.697843 -0.194217 2 6 0 1.943604 -1.409222 -0.167218 3 6 0 0.739374 -0.709779 -0.135733 4 6 0 0.739375 0.709779 -0.135730 5 6 0 1.943605 1.409222 -0.167214 6 6 0 3.152025 0.697842 -0.194215 7 1 0 4.095381 -1.242442 -0.213582 8 1 0 1.949133 -2.497619 -0.166816 9 1 0 1.949134 2.497618 -0.166810 10 1 0 4.095382 1.242441 -0.213579 11 16 0 -1.745252 0.000000 0.160233 12 6 0 -0.606976 1.347389 -0.078634 13 6 0 -0.606977 -1.347388 -0.078638 14 8 0 -2.723421 0.000002 -0.905583 15 8 0 -2.205959 -0.000002 1.530987 16 1 0 -0.669653 2.101283 0.733105 17 1 0 -0.824623 1.924740 -1.001167 18 1 0 -0.669655 -2.101285 0.733098 19 1 0 -0.824624 -1.924736 -1.001173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402523 0.000000 3 C 2.413389 1.392976 0.000000 4 C 2.793868 2.437483 1.419557 0.000000 5 C 2.429142 2.818444 2.437483 1.392976 0.000000 6 C 1.395684 2.429142 2.793869 2.413389 1.402523 7 H 1.089442 2.158729 3.398908 3.883298 3.415203 8 H 2.164924 1.088411 2.158901 3.428101 3.906844 9 H 3.414479 3.906844 3.428101 2.158901 1.088411 10 H 2.157544 3.415203 3.883298 3.398908 2.158729 11 S 4.959430 3.962422 2.600913 2.600913 3.962422 12 C 4.280937 3.756622 2.459240 1.490794 2.552868 13 C 3.816460 2.552868 1.490794 2.459240 3.756622 14 O 5.959354 4.930742 3.617652 3.617652 4.930742 15 O 5.671975 4.699859 3.457850 3.457850 4.699859 16 H 4.827034 4.468036 3.262255 2.162526 2.849323 17 H 4.831443 4.412919 3.183670 2.161296 2.936720 18 H 4.175500 2.849323 2.162526 3.262255 4.468036 19 H 4.239126 2.936720 2.161296 3.183670 4.412919 6 7 8 9 10 6 C 0.000000 7 H 2.157544 0.000000 8 H 3.414479 2.486772 0.000000 9 H 2.164924 4.312379 4.995237 0.000000 10 H 1.089442 2.484883 4.312379 2.486772 0.000000 11 S 4.959430 5.983009 4.471414 4.471414 5.983009 12 C 3.816460 5.370065 4.617960 2.804372 4.705464 13 C 4.280937 4.705464 2.804372 4.617960 5.370065 14 O 5.959354 6.965529 5.349453 5.349453 6.965529 15 O 5.671975 6.655378 5.136673 5.136674 6.655379 16 H 4.175500 5.897650 5.368221 2.797316 4.933496 17 H 4.239126 5.904048 5.286504 2.952638 5.029143 18 H 4.827034 4.933496 2.797316 5.368221 5.897650 19 H 4.831443 5.029143 2.952639 5.286503 5.904047 11 12 13 14 15 11 S 0.000000 12 C 1.779940 0.000000 13 C 1.779940 2.694777 0.000000 14 O 1.446644 2.641710 2.641710 0.000000 15 O 1.446105 2.638766 2.638766 2.490912 0.000000 16 H 2.429091 1.109597 3.543471 3.364319 2.722544 17 H 2.429204 1.109852 3.406649 2.705399 3.467640 18 H 2.429091 3.543472 1.109597 3.364319 2.722544 19 H 2.429204 3.406648 1.109852 2.705399 3.467640 16 17 18 19 16 H 0.000000 17 H 1.750110 0.000000 18 H 4.202568 4.386407 0.000000 19 H 4.386407 3.849476 1.750110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252327 0.6778959 0.6019952 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0704265802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.101293393305 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001366 -0.000008723 -0.000246669 2 6 0.000019317 0.000019548 -0.000040987 3 6 0.000032514 -0.000011193 0.000152061 4 6 0.000032514 0.000011195 0.000152053 5 6 0.000019314 -0.000019548 -0.000040989 6 6 -0.000001366 0.000008723 -0.000246645 7 1 -0.000010638 0.000003274 -0.000034421 8 1 0.000001481 0.000001751 -0.000003601 9 1 0.000001480 -0.000001751 -0.000003596 10 1 -0.000010639 -0.000003275 -0.000034414 11 16 -0.000081320 0.000000000 0.000045620 12 6 0.000023995 0.000017225 0.000313842 13 6 0.000023995 -0.000017222 0.000313842 14 8 0.000410554 -0.000000002 -0.000272767 15 8 -0.000487167 0.000000005 -0.000217611 16 1 0.000006025 -0.000033745 0.000022274 17 1 0.000007642 0.000004871 0.000059863 18 1 0.000006025 0.000033746 0.000022281 19 1 0.000007640 -0.000004880 0.000059862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487167 RMS 0.000127301 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 = 0.035389440 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.53989 # 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 3.152453 -0.697852 -0.204029 2 6 0 1.944244 -1.409178 -0.168853 3 6 0 0.740180 -0.709746 -0.129668 4 6 0 0.740181 0.709746 -0.129666 5 6 0 1.944244 1.409177 -0.168848 6 6 0 3.152454 0.697851 -0.204026 7 1 0 4.095651 -1.242452 -0.229943 8 1 0 1.949740 -2.497578 -0.168540 9 1 0 1.949742 2.497577 -0.168532 10 1 0 4.095652 1.242450 -0.229939 11 16 0 -1.745806 0.000000 0.160784 12 6 0 -0.605646 1.347763 -0.066160 13 6 0 -0.605646 -1.347762 -0.066163 14 8 0 -2.712599 0.000002 -0.915369 15 8 0 -2.221108 -0.000002 1.526595 16 1 0 -0.667135 2.094236 0.752576 17 1 0 -0.823067 1.933885 -0.983241 18 1 0 -0.667136 -2.094238 0.752570 19 1 0 -0.823068 -1.933882 -0.983246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402495 0.000000 3 C 2.413448 1.393022 0.000000 4 C 2.793908 2.437446 1.419492 0.000000 5 C 2.429111 2.818355 2.437446 1.393022 0.000000 6 C 1.395703 2.429111 2.793908 2.413448 1.402495 7 H 1.089441 2.158723 3.398973 3.883338 3.415175 8 H 2.164900 1.088414 2.158909 3.428042 3.906759 9 H 3.414461 3.906759 3.428042 2.158909 1.088414 10 H 2.157561 3.415175 3.883338 3.398973 2.158723 11 S 4.961152 3.963699 2.601582 2.601582 3.963699 12 C 4.280988 3.756755 2.459395 1.490754 2.552696 13 C 3.816373 2.552696 1.490754 2.459395 3.756755 14 O 5.949104 4.922322 3.611475 3.611475 4.922322 15 O 5.688340 4.712799 3.466435 3.466434 4.712799 16 H 4.827018 4.465673 3.259019 2.162337 2.852653 17 H 4.830939 4.415575 3.187650 2.161215 2.931990 18 H 4.177827 2.852653 2.162337 3.259019 4.465673 19 H 4.235530 2.931990 2.161215 3.187650 4.415575 6 7 8 9 10 6 C 0.000000 7 H 2.157561 0.000000 8 H 3.414461 2.486774 0.000000 9 H 2.164900 4.312368 4.995155 0.000000 10 H 1.089441 2.484902 4.312368 2.486774 0.000000 11 S 4.961152 5.984896 4.472517 4.472517 5.984896 12 C 3.816373 5.370124 4.618130 2.804025 4.705328 13 C 4.280988 4.705328 2.804025 4.618130 5.370124 14 O 5.949104 6.954550 5.341635 5.341635 6.954550 15 O 5.688340 6.673122 5.148528 5.148528 6.673121 16 H 4.177827 5.897708 5.364815 2.803420 4.937106 17 H 4.235530 5.903419 5.290563 2.944480 5.023877 18 H 4.827018 4.937106 2.803420 5.364815 5.897708 19 H 4.830939 5.023877 2.944480 5.290563 5.903420 11 12 13 14 15 11 S 0.000000 12 C 1.779869 0.000000 13 C 1.779869 2.695526 0.000000 14 O 1.446649 2.641376 2.641376 0.000000 15 O 1.446151 2.638760 2.638760 2.490934 0.000000 16 H 2.428904 1.109653 3.538569 3.369240 2.720251 17 H 2.429022 1.109887 3.414310 2.704596 3.463194 18 H 2.428904 3.538569 1.109654 3.369240 2.720251 19 H 2.429022 3.414310 1.109887 2.704596 3.463194 16 17 18 19 16 H 0.000000 17 H 1.750168 0.000000 18 H 4.188474 4.388978 0.000000 19 H 4.388978 3.867767 1.750168 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256279 0.6775247 0.6016348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0488765307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.101356440501 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005710 -0.000008639 -0.000222278 2 6 0.000015766 0.000019307 -0.000037077 3 6 0.000029873 -0.000011407 0.000136968 4 6 0.000029873 0.000011405 0.000136972 5 6 0.000015768 -0.000019308 -0.000037076 6 6 -0.000005711 0.000008639 -0.000222300 7 1 -0.000011028 0.000003262 -0.000030929 8 1 0.000001201 0.000001732 -0.000003251 9 1 0.000001201 -0.000001731 -0.000003257 10 1 -0.000011026 -0.000003261 -0.000030934 11 16 -0.000073915 0.000000002 0.000041434 12 6 0.000020440 0.000015462 0.000284052 13 6 0.000020440 -0.000015466 0.000284051 14 8 0.000380864 0.000000002 -0.000236329 15 8 -0.000433547 -0.000000006 -0.000208869 16 1 0.000005453 -0.000032565 0.000017910 17 1 0.000007302 0.000002546 0.000056506 18 1 0.000005452 0.000032564 0.000017903 19 1 0.000007304 -0.000002537 0.000056506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433547 RMS 0.000115203 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 = 0.039280760 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.78420 # 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 3.152750 -0.697861 -0.213826 2 6 0 1.944807 -1.409138 -0.170489 3 6 0 0.740964 -0.709716 -0.123613 4 6 0 0.740964 0.709716 -0.123611 5 6 0 1.944808 1.409137 -0.170485 6 6 0 3.152751 0.697860 -0.213824 7 1 0 4.095745 -1.242460 -0.246274 8 1 0 1.950273 -2.497540 -0.170263 9 1 0 1.950274 2.497540 -0.170256 10 1 0 4.095746 1.242459 -0.246271 11 16 0 -1.746301 0.000000 0.161331 12 6 0 -0.604327 1.348102 -0.053662 13 6 0 -0.604327 -1.348102 -0.053666 14 8 0 -2.701600 0.000002 -0.925040 15 8 0 -2.236149 -0.000002 1.522040 16 1 0 -0.664632 2.087057 0.772025 17 1 0 -0.821535 1.942967 -0.965183 18 1 0 -0.664633 -2.087059 0.772018 19 1 0 -0.821536 -1.942963 -0.965190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402469 0.000000 3 C 2.413502 1.393064 0.000000 4 C 2.793944 2.437412 1.419432 0.000000 5 C 2.429083 2.818275 2.437412 1.393064 0.000000 6 C 1.395721 2.429083 2.793944 2.413502 1.402469 7 H 1.089441 2.158718 3.399032 3.883374 3.415150 8 H 2.164878 1.088416 2.158916 3.427987 3.906681 9 H 3.414445 3.906681 3.427987 2.158916 1.088416 10 H 2.157576 3.415150 3.883374 3.399032 2.158718 11 S 4.962706 3.964852 2.602187 2.602187 3.964852 12 C 4.281033 3.756874 2.459536 1.490717 2.552540 13 C 3.816294 2.552540 1.490717 2.459536 3.756874 14 O 5.938539 4.913666 3.605167 3.605167 4.913666 15 O 5.704426 4.725538 3.474920 3.474920 4.725539 16 H 4.827015 4.463281 3.255734 2.162159 2.856059 17 H 4.830471 4.418234 3.191609 2.161147 2.927315 18 H 4.180212 2.856059 2.162159 3.255734 4.463281 19 H 4.231995 2.927315 2.161147 3.191609 4.418234 6 7 8 9 10 6 C 0.000000 7 H 2.157576 0.000000 8 H 3.414445 2.486776 0.000000 9 H 2.164878 4.312357 4.995080 0.000000 10 H 1.089441 2.484919 4.312357 2.486776 0.000000 11 S 4.962706 5.986598 4.473513 4.473513 5.986598 12 C 3.816294 5.370176 4.618283 2.803709 4.705204 13 C 4.281033 4.705204 2.803709 4.618283 5.370176 14 O 5.938539 6.943222 5.333603 5.333603 6.943222 15 O 5.704426 6.690555 5.160205 5.160206 6.690555 16 H 4.180212 5.897780 5.361358 2.809648 4.940797 17 H 4.231995 5.902832 5.294612 2.936390 5.018685 18 H 4.827015 4.940797 2.809648 5.361359 5.897780 19 H 4.830471 5.018685 2.936391 5.294612 5.902832 11 12 13 14 15 11 S 0.000000 12 C 1.779805 0.000000 13 C 1.779805 2.696204 0.000000 14 O 1.446651 2.641066 2.641066 0.000000 15 O 1.446196 2.638762 2.638762 2.490953 0.000000 16 H 2.428736 1.109706 3.533513 3.374176 2.718088 17 H 2.428857 1.109917 3.421867 2.703953 3.458691 18 H 2.428736 3.533513 1.109706 3.374176 2.718088 19 H 2.428857 3.421867 1.109917 2.703953 3.458691 16 17 18 19 16 H 0.000000 17 H 1.750221 0.000000 18 H 4.174115 4.391309 0.000000 19 H 4.391309 3.885930 1.750221 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259821 0.6771898 0.6013096 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0294256053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.101413103952 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=1.33D-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 -0.000009412 -0.000008564 -0.000198279 2 6 0.000012602 0.000019093 -0.000033177 3 6 0.000027364 -0.000011607 0.000122119 4 6 0.000027365 0.000011609 0.000122119 5 6 0.000012600 -0.000019092 -0.000033179 6 6 -0.000009412 0.000008566 -0.000198260 7 1 -0.000011345 0.000003251 -0.000027501 8 1 0.000000952 0.000001714 -0.000002904 9 1 0.000000952 -0.000001715 -0.000002901 10 1 -0.000011346 -0.000003252 -0.000027497 11 16 -0.000067280 -0.000000004 0.000037319 12 6 0.000016977 0.000013860 0.000254450 13 6 0.000016977 -0.000013858 0.000254448 14 8 0.000350376 0.000000001 -0.000200950 15 8 -0.000381098 0.000000007 -0.000199211 16 1 0.000004886 -0.000031324 0.000013587 17 1 0.000006978 0.000000248 0.000053112 18 1 0.000004886 0.000031325 0.000013594 19 1 0.000006977 -0.000000257 0.000053112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381098 RMS 0.000103293 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 = 0.043995321 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.02852 # 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 3.152915 -0.697869 -0.223610 2 6 0 1.945293 -1.409102 -0.172127 3 6 0 0.741725 -0.709689 -0.117566 4 6 0 0.741725 0.709689 -0.117564 5 6 0 1.945294 1.409101 -0.172123 6 6 0 3.152916 0.697868 -0.223608 7 1 0 4.095663 -1.242468 -0.262580 8 1 0 1.950731 -2.497507 -0.171987 9 1 0 1.950732 2.497506 -0.171979 10 1 0 4.095664 1.242466 -0.262576 11 16 0 -1.746737 0.000000 0.161874 12 6 0 -0.603020 1.348406 -0.041143 13 6 0 -0.603021 -1.348406 -0.041146 14 8 0 -2.690426 0.000002 -0.934596 15 8 0 -2.251081 -0.000002 1.517324 16 1 0 -0.662148 2.079748 0.791444 17 1 0 -0.820028 1.951979 -0.947001 18 1 0 -0.662149 -2.079749 0.791438 19 1 0 -0.820029 -1.951976 -0.947006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402446 0.000000 3 C 2.413550 1.393101 0.000000 4 C 2.793976 2.437381 1.419379 0.000000 5 C 2.429058 2.818203 2.437381 1.393101 0.000000 6 C 1.395736 2.429058 2.793976 2.413550 1.402446 7 H 1.089440 2.158713 3.399086 3.883406 3.415127 8 H 2.164858 1.088419 2.158923 3.427939 3.906612 9 H 3.414430 3.906612 3.427939 2.158923 1.088419 10 H 2.157589 3.415127 3.883406 3.399086 2.158713 11 S 4.964092 3.965881 2.602727 2.602727 3.965881 12 C 4.281073 3.756981 2.459662 1.490684 2.552399 13 C 3.816222 2.552399 1.490684 2.459662 3.756981 14 O 5.927660 4.904775 3.598730 3.598730 4.904775 15 O 5.720231 4.738076 3.483305 3.483305 4.738076 16 H 4.827027 4.460862 3.252402 2.161993 2.859541 17 H 4.830038 4.420893 3.195546 2.161093 2.922697 18 H 4.182658 2.859542 2.161993 3.252402 4.460862 19 H 4.228520 2.922697 2.161093 3.195546 4.420893 6 7 8 9 10 6 C 0.000000 7 H 2.157589 0.000000 8 H 3.414430 2.486778 0.000000 9 H 2.164858 4.312348 4.995013 0.000000 10 H 1.089440 2.484934 4.312348 2.486778 0.000000 11 S 4.964092 5.988116 4.474402 4.474402 5.988116 12 C 3.816222 5.370222 4.618421 2.803426 4.705091 13 C 4.281073 4.705091 2.803426 4.618421 5.370222 14 O 5.927661 6.931547 5.325360 5.325360 6.931547 15 O 5.720231 6.707678 5.171705 5.171704 6.707678 16 H 4.182658 5.897868 5.357853 2.815998 4.944569 17 H 4.228519 5.902283 5.298648 2.928373 5.013569 18 H 4.827027 4.944570 2.815998 5.357853 5.897868 19 H 4.830038 5.013569 2.928373 5.298649 5.902283 11 12 13 14 15 11 S 0.000000 12 C 1.779748 0.000000 13 C 1.779748 2.696812 0.000000 14 O 1.446649 2.640779 2.640779 0.000000 15 O 1.446239 2.638774 2.638774 2.490971 0.000000 16 H 2.428589 1.109755 3.528305 3.379122 2.716058 17 H 2.428706 1.109942 3.429316 2.703471 3.454133 18 H 2.428588 3.528305 1.109755 3.379122 2.716058 19 H 2.428706 3.429316 1.109942 2.703471 3.454133 16 17 18 19 16 H 0.000000 17 H 1.750269 0.000000 18 H 4.159497 4.393396 0.000000 19 H 4.393396 3.903955 1.750269 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262962 0.6768912 0.6010197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0120722295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.101463454261 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012487 -0.000008492 -0.000174556 2 6 0.000009815 0.000018897 -0.000029298 3 6 0.000024990 -0.000011785 0.000107494 4 6 0.000024989 0.000011783 0.000107492 5 6 0.000009817 -0.000018897 -0.000029299 6 6 -0.000012487 0.000008492 -0.000174572 7 1 -0.000011598 0.000003241 -0.000024112 8 1 0.000000734 0.000001699 -0.000002556 9 1 0.000000734 -0.000001699 -0.000002559 10 1 -0.000011596 -0.000003241 -0.000024115 11 16 -0.000061426 0.000000008 0.000033284 12 6 0.000013598 0.000012409 0.000225012 13 6 0.000013599 -0.000012412 0.000225017 14 8 0.000319097 -0.000000002 -0.000166596 15 8 -0.000329765 -0.000000008 -0.000188652 16 1 0.000004330 -0.000030026 0.000009332 17 1 0.000006664 -0.000001986 0.000049679 18 1 0.000004329 0.000030025 0.000009325 19 1 0.000006665 0.000001994 0.000049679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329765 RMS 0.000091567 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 = 0.049825443 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.27283 # 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 3.152949 -0.697876 -0.233380 2 6 0 1.945702 -1.409070 -0.173764 3 6 0 0.742463 -0.709666 -0.111527 4 6 0 0.742464 0.709666 -0.111525 5 6 0 1.945703 1.409070 -0.173761 6 6 0 3.152950 0.697874 -0.233378 7 1 0 4.095405 -1.242474 -0.278859 8 1 0 1.951114 -2.497477 -0.173709 9 1 0 1.951115 2.497477 -0.173702 10 1 0 4.095406 1.242473 -0.278856 11 16 0 -1.747115 0.000000 0.162412 12 6 0 -0.601726 1.348675 -0.028604 13 6 0 -0.601727 -1.348674 -0.028608 14 8 0 -2.679078 0.000002 -0.944034 15 8 0 -2.265901 -0.000002 1.512447 16 1 0 -0.659683 2.072311 0.810828 17 1 0 -0.818545 1.960919 -0.928696 18 1 0 -0.659684 -2.072313 0.810822 19 1 0 -0.818546 -1.960915 -0.928702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402426 0.000000 3 C 2.413593 1.393134 0.000000 4 C 2.794004 2.437355 1.419332 0.000000 5 C 2.429036 2.818140 2.437355 1.393134 0.000000 6 C 1.395750 2.429036 2.794004 2.413593 1.402426 7 H 1.089440 2.158709 3.399133 3.883435 3.415106 8 H 2.164841 1.088421 2.158929 3.427896 3.906551 9 H 3.414417 3.906551 3.427896 2.158929 1.088421 10 H 2.157601 3.415106 3.883435 3.399133 2.158709 11 S 4.965311 3.966786 2.603204 2.603204 3.966786 12 C 4.281108 3.757076 2.459774 1.490656 2.552275 13 C 3.816158 2.552275 1.490656 2.459774 3.757075 14 O 5.916469 4.895650 3.592164 3.592164 4.895650 15 O 5.735754 4.750408 3.491585 3.491586 4.750408 16 H 4.827056 4.458415 3.249023 2.161840 2.863099 17 H 4.829639 4.423551 3.199458 2.161053 2.918138 18 H 4.185165 2.863099 2.161840 3.249023 4.458416 19 H 4.225105 2.918138 2.161053 3.199458 4.423551 6 7 8 9 10 6 C 0.000000 7 H 2.157601 0.000000 8 H 3.414417 2.486780 0.000000 9 H 2.164841 4.312340 4.994954 0.000000 10 H 1.089440 2.484947 4.312340 2.486780 0.000000 11 S 4.965311 5.989449 4.475184 4.475184 5.989449 12 C 3.816158 5.370262 4.618542 2.803176 4.704992 13 C 4.281108 4.704992 2.803176 4.618542 5.370262 14 O 5.916469 6.919525 5.316905 5.316905 6.919525 15 O 5.735754 6.724487 5.183022 5.183022 6.724487 16 H 4.185165 5.897972 5.354301 2.822469 4.948425 17 H 4.225105 5.901772 5.302670 2.920432 5.008529 18 H 4.827056 4.948425 2.822469 5.354301 5.897973 19 H 4.829639 5.008529 2.920433 5.302669 5.901772 11 12 13 14 15 11 S 0.000000 12 C 1.779698 0.000000 13 C 1.779698 2.697349 0.000000 14 O 1.446644 2.640516 2.640515 0.000000 15 O 1.446282 2.638796 2.638796 2.490986 0.000000 16 H 2.428461 1.109799 3.522946 3.384075 2.714163 17 H 2.428572 1.109963 3.436651 2.703149 3.449525 18 H 2.428461 3.522946 1.109799 3.384074 2.714163 19 H 2.428572 3.436651 1.109963 2.703149 3.449525 16 17 18 19 16 H 0.000000 17 H 1.750311 0.000000 18 H 4.144624 4.395238 0.000000 19 H 4.395238 3.921834 1.750311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265708 0.6766288 0.6007649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9968181809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.101507554726 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014934 -0.000008415 -0.000151153 2 6 0.000007388 0.000018725 -0.000025440 3 6 0.000022753 -0.000011962 0.000093069 4 6 0.000022754 0.000011964 0.000093071 5 6 0.000007386 -0.000018726 -0.000025435 6 6 -0.000014934 0.000008416 -0.000151139 7 1 -0.000011785 0.000003233 -0.000020768 8 1 0.000000545 0.000001686 -0.000002225 9 1 0.000000544 -0.000001686 -0.000002222 10 1 -0.000011786 -0.000003233 -0.000020766 11 16 -0.000056247 -0.000000012 0.000029240 12 6 0.000010315 0.000011142 0.000195725 13 6 0.000010314 -0.000011140 0.000195720 14 8 0.000286973 0.000000003 -0.000133280 15 8 -0.000279566 0.000000011 -0.000177062 16 1 0.000003783 -0.000028667 0.000005120 17 1 0.000006357 -0.000004189 0.000046207 18 1 0.000003785 0.000028669 0.000005127 19 1 0.000006355 0.000004182 0.000046208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286973 RMS 0.000080026 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 = 0.057227394 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 20.51714 # 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 3.152852 -0.697881 -0.243137 2 6 0 1.946034 -1.409043 -0.175402 3 6 0 0.743179 -0.709645 -0.105494 4 6 0 0.743179 0.709645 -0.105492 5 6 0 1.946034 1.409042 -0.175397 6 6 0 3.152852 0.697880 -0.243134 7 1 0 4.094971 -1.242480 -0.295114 8 1 0 1.951422 -2.497452 -0.175430 9 1 0 1.951423 2.497451 -0.175422 10 1 0 4.094972 1.242479 -0.295110 11 16 0 -1.747434 0.000000 0.162946 12 6 0 -0.600444 1.348907 -0.016049 13 6 0 -0.600445 -1.348906 -0.016053 14 8 0 -2.667560 0.000002 -0.953352 15 8 0 -2.280606 -0.000001 1.507409 16 1 0 -0.657240 2.064749 0.830171 17 1 0 -0.817084 1.969780 -0.910274 18 1 0 -0.657241 -2.064751 0.830165 19 1 0 -0.817085 -1.969777 -0.910280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402408 0.000000 3 C 2.413629 1.393163 0.000000 4 C 2.794029 2.437332 1.419291 0.000000 5 C 2.429017 2.818085 2.437332 1.393163 0.000000 6 C 1.395762 2.429017 2.794029 2.413629 1.402408 7 H 1.089439 2.158705 3.399173 3.883460 3.415089 8 H 2.164826 1.088422 2.158933 3.427859 3.906498 9 H 3.414406 3.906498 3.427859 2.158933 1.088422 10 H 2.157612 3.415089 3.883460 3.399173 2.158705 11 S 4.966361 3.967567 2.603615 2.603615 3.967567 12 C 4.281138 3.757157 2.459870 1.490631 2.552168 13 C 3.816102 2.552168 1.490631 2.459870 3.757157 14 O 5.904967 4.886293 3.585471 3.585471 4.886293 15 O 5.750992 4.762534 3.499760 3.499760 4.762534 16 H 4.827102 4.455944 3.245598 2.161700 2.866733 17 H 4.829273 4.426206 3.203344 2.161026 2.913639 18 H 4.187734 2.866733 2.161699 3.245598 4.455944 19 H 4.221753 2.913639 2.161026 3.203344 4.426206 6 7 8 9 10 6 C 0.000000 7 H 2.157612 0.000000 8 H 3.414406 2.486782 0.000000 9 H 2.164826 4.312332 4.994903 0.000000 10 H 1.089439 2.484959 4.312332 2.486782 0.000000 11 S 4.966361 5.990599 4.475858 4.475858 5.990599 12 C 3.816102 5.370297 4.618647 2.802960 4.704905 13 C 4.281138 4.704905 2.802960 4.618647 5.370297 14 O 5.904967 6.907160 5.308242 5.308242 6.907160 15 O 5.750991 6.740981 5.194157 5.194156 6.740981 16 H 4.187734 5.898096 5.350703 2.829059 4.952363 17 H 4.221753 5.901298 5.306673 2.912572 5.003567 18 H 4.827102 4.952363 2.829059 5.350703 5.898096 19 H 4.829273 5.003567 2.912572 5.306673 5.901298 11 12 13 14 15 11 S 0.000000 12 C 1.779656 0.000000 13 C 1.779656 2.697813 0.000000 14 O 1.446635 2.640274 2.640274 0.000000 15 O 1.446323 2.638829 2.638829 2.490999 0.000000 16 H 2.428353 1.109840 3.517437 3.389029 2.712409 17 H 2.428453 1.109980 3.443870 2.702987 3.444869 18 H 2.428353 3.517437 1.109840 3.389029 2.712409 19 H 2.428453 3.443870 1.109980 2.702987 3.444869 16 17 18 19 16 H 0.000000 17 H 1.750348 0.000000 18 H 4.129500 4.396830 0.000000 19 H 4.396830 3.939556 1.750348 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268065 0.6764025 0.6005453 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9836571662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.101545461066 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 -0.000016789 -0.000008369 -0.000127977 2 6 0.000005350 0.000018577 -0.000021590 3 6 0.000020633 -0.000012095 0.000078808 4 6 0.000020632 0.000012091 0.000078805 5 6 0.000005353 -0.000018576 -0.000021599 6 6 -0.000016790 0.000008368 -0.000127989 7 1 -0.000011908 0.000003225 -0.000017461 8 1 0.000000384 0.000001674 -0.000001884 9 1 0.000000385 -0.000001674 -0.000001886 10 1 -0.000011906 -0.000003224 -0.000017462 11 16 -0.000051853 0.000000013 0.000025356 12 6 0.000007099 0.000010019 0.000166567 13 6 0.000007100 -0.000010020 0.000166568 14 8 0.000254054 -0.000000004 -0.000100910 15 8 -0.000230358 -0.000000011 -0.000164672 16 1 0.000003247 -0.000027255 0.000000973 17 1 0.000006061 -0.000006327 0.000042694 18 1 0.000003246 0.000027253 0.000000966 19 1 0.000006062 0.000006335 0.000042693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254054 RMS 0.000068694 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 = 0.066988328 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 20.76146 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001425 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 2.895981 -0.725179 0.426628 2 6 0 1.846401 -1.414259 -0.077537 3 6 0 0.697454 -0.732719 -0.667275 4 6 0 0.697454 0.732721 -0.667273 5 6 0 1.846402 1.414259 -0.077534 6 6 0 2.895982 0.725176 0.426630 7 1 0 3.763577 -1.231423 0.848704 8 1 0 1.828383 -2.504138 -0.077850 9 1 0 1.828386 2.504138 -0.077844 10 1 0 3.763578 1.231418 0.848707 11 16 0 -1.775464 0.000000 0.359250 12 6 0 -0.429318 1.421888 -1.023545 13 6 0 -0.429319 -1.421883 -1.023549 14 8 0 -3.084206 0.000001 -0.202247 15 8 0 -1.377214 -0.000003 1.724200 16 1 0 -0.543843 2.475884 -0.798305 17 1 0 -1.142254 1.089311 -1.772459 18 1 0 -0.543846 -2.475879 -0.798309 19 1 0 -1.142254 -1.089305 -1.772463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353008 0.000000 3 C 2.455647 1.460263 0.000000 4 C 2.855804 2.505473 1.465440 0.000000 5 C 2.435773 2.828518 2.505472 1.460263 0.000000 6 C 1.450355 2.435773 2.855804 2.455648 1.353010 7 H 1.089566 2.137034 3.456590 3.944257 3.396043 8 H 2.135172 1.090028 2.182739 3.479034 3.918439 9 H 3.438422 3.918439 3.479035 2.182740 1.090028 10 H 2.181547 3.396042 3.944256 3.456590 2.137035 11 S 4.727877 3.912648 2.775960 2.775959 3.912648 12 C 4.215508 3.757333 2.457412 1.368026 2.464527 13 C 3.694053 2.464528 1.368025 2.457411 3.757333 14 O 6.056733 5.130942 3.879959 3.879959 5.130943 15 O 4.524353 3.954499 3.249657 3.249658 3.954501 16 H 4.855889 4.622335 3.442836 2.143969 2.712900 17 H 4.943249 4.251198 2.815272 2.175573 3.451149 18 H 4.049423 2.712900 2.143968 3.442834 4.622334 19 H 4.612585 3.451149 2.175573 2.815271 4.251198 6 7 8 9 10 6 C 0.000000 7 H 2.181547 0.000000 8 H 3.438421 2.494651 0.000000 9 H 2.135173 4.307885 5.008276 0.000000 10 H 1.089565 2.462841 4.307885 2.494651 0.000000 11 S 4.727878 5.695344 4.410156 4.410158 5.695344 12 C 3.694054 5.303371 4.626579 2.676349 4.595866 13 C 4.215508 4.595866 2.676348 4.626578 5.303370 14 O 6.056733 7.036550 5.515407 5.515409 7.036551 15 O 4.524354 5.358230 4.449036 4.449040 5.358230 16 H 4.049424 5.916978 5.563014 2.479381 4.776528 17 H 4.612585 6.026897 4.960773 3.701102 5.563982 18 H 4.855888 4.776527 2.479380 5.563014 5.916977 19 H 4.943249 5.563982 3.701102 4.960773 6.026896 11 12 13 14 15 11 S 0.000000 12 C 2.397080 0.000000 13 C 2.397079 2.843770 0.000000 14 O 1.424109 3.121654 3.121653 0.000000 15 O 1.421862 3.235796 3.235795 2.573911 0.000000 16 H 2.997803 1.083862 3.905949 3.597044 3.631467 17 H 2.476234 1.086167 2.715739 2.724581 3.669937 18 H 2.997799 3.905948 1.083862 3.597041 3.631462 19 H 2.476235 2.715740 1.086167 2.724581 3.669937 16 17 18 19 16 H 0.000000 17 H 1.797124 0.000000 18 H 4.951763 3.744014 0.000000 19 H 3.744015 2.178616 1.797125 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899435 0.6992533 0.6531765 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4184138762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_IRC.chk" B after Tr= -0.014231 0.000000 -0.026970 Rot= 0.999997 0.000000 0.002401 0.000000 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376921208596E-02 A.U. after 18 cycles NFock= 17 Conv=0.99D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.72D-08 Max=8.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-09 Max=2.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062382 0.000029265 0.000117273 2 6 -0.000014896 -0.000135569 0.000076722 3 6 0.000166378 -0.000129329 -0.000141835 4 6 0.000166677 0.000129873 -0.000141833 5 6 -0.000013957 0.000134761 0.000077253 6 6 0.000061167 -0.000028652 0.000116618 7 1 0.000000599 0.000009401 0.000013726 8 1 0.000014243 -0.000010583 0.000025082 9 1 0.000014185 0.000010505 0.000025044 10 1 0.000000764 -0.000009306 0.000013806 11 16 -0.003904494 -0.000000024 0.004244299 12 6 0.001469657 0.001539228 -0.002357801 13 6 0.001469470 -0.001539634 -0.002357637 14 8 -0.000431549 0.000000017 -0.000401285 15 8 0.000247212 0.000000015 0.000982025 16 1 0.000259466 0.000146548 -0.000378559 17 1 0.000086609 0.000108288 0.000232915 18 1 0.000259461 -0.000146543 -0.000378711 19 1 0.000086625 -0.000108262 0.000232899 ------------------------------------------------------------------- Cartesian Forces: Max 0.004244299 RMS 0.000987971 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 = 0.000004600 at pt 24 Maximum DWI gradient std dev = 0.055923367 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.24425 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895801 -0.725958 0.427080 2 6 0 1.847397 -1.414799 -0.076512 3 6 0 0.696141 -0.734871 -0.668849 4 6 0 0.696142 0.734873 -0.668847 5 6 0 1.847399 1.414798 -0.076509 6 6 0 2.895802 0.725956 0.427081 7 1 0 3.763811 -1.231075 0.849686 8 1 0 1.829242 -2.504773 -0.076435 9 1 0 1.829245 2.504773 -0.076429 10 1 0 3.763813 1.231071 0.849689 11 16 0 -1.783963 0.000000 0.368516 12 6 0 -0.417828 1.430176 -1.036583 13 6 0 -0.417829 -1.430171 -1.036587 14 8 0 -3.086230 0.000001 -0.203952 15 8 0 -1.376237 -0.000003 1.728679 16 1 0 -0.527363 2.486671 -0.821465 17 1 0 -1.147613 1.088676 -1.764292 18 1 0 -0.527365 -2.486668 -0.821472 19 1 0 -1.147613 -1.088669 -1.764296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351761 0.000000 3 C 2.457569 1.462380 0.000000 4 C 2.858948 2.509450 1.469744 0.000000 5 C 2.436307 2.829597 2.509450 1.462380 0.000000 6 C 1.451914 2.436307 2.858948 2.457569 1.351761 7 H 1.089578 2.136408 3.458723 3.947340 3.395751 8 H 2.134305 1.090125 2.183444 3.482840 3.919614 9 H 3.439286 3.919614 3.482840 2.183444 1.090125 10 H 2.182202 3.395751 3.947340 3.458723 2.136408 11 S 4.736100 3.922561 2.786948 2.786949 3.922562 12 C 4.215609 3.761231 2.462434 1.363673 2.460331 13 C 3.690309 2.460331 1.363673 2.462434 3.761231 14 O 6.058871 5.134060 3.881043 3.881044 5.134061 15 O 4.524543 3.956284 3.253141 3.253142 3.956286 16 H 4.857768 4.627733 3.449433 2.142208 2.709864 17 H 4.944108 4.252772 2.815093 2.173616 3.453268 18 H 4.046856 2.709864 2.142208 3.449433 4.627733 19 H 4.613338 3.453268 2.173616 2.815092 4.252772 6 7 8 9 10 6 C 0.000000 7 H 2.182202 0.000000 8 H 3.439286 2.494507 0.000000 9 H 2.134305 4.307760 5.009546 0.000000 10 H 1.089578 2.462146 4.307760 2.494507 0.000000 11 S 4.736100 5.703058 4.418950 4.418952 5.703059 12 C 3.690309 5.303431 4.631957 2.669455 4.591708 13 C 4.215609 4.591708 2.669455 4.631957 5.303430 14 O 6.058871 7.039088 5.518334 5.518336 7.039089 15 O 4.524543 5.358010 4.450551 4.450554 5.358011 16 H 4.046856 5.918493 5.569845 2.471640 4.773204 17 H 4.613338 6.027953 4.962197 3.703497 5.565543 18 H 4.857768 4.773204 2.471640 5.569845 5.918493 19 H 4.944108 5.565543 3.703497 4.962197 6.027952 11 12 13 14 15 11 S 0.000000 12 C 2.426115 0.000000 13 C 2.426114 2.860347 0.000000 14 O 1.422539 3.139912 3.139910 0.000000 15 O 1.419959 3.257397 3.257396 2.580530 0.000000 16 H 3.029626 1.083724 3.924275 3.621140 3.661608 17 H 2.477707 1.085711 2.721531 2.716268 3.665834 18 H 3.029625 3.924275 1.083724 3.621138 3.661605 19 H 2.477706 2.721531 1.085711 2.716268 3.665834 16 17 18 19 16 H 0.000000 17 H 1.796670 0.000000 18 H 4.973339 3.749227 0.000000 19 H 3.749227 2.177345 1.796670 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745484 0.6972237 0.6516965 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1104007428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_IRC.chk" B after Tr= 0.000256 0.000000 -0.000268 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318251592552E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=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= 36 RMS=5.14D-08 Max=6.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.35D-09 Max=2.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024197 -0.000084011 0.000163857 2 6 0.000141572 -0.000160117 0.000195639 3 6 -0.000053402 -0.000358244 -0.000336830 4 6 -0.000053379 0.000358214 -0.000336828 5 6 0.000141570 0.000160138 0.000195645 6 6 0.000024229 0.000084014 0.000163868 7 1 0.000002421 0.000010714 0.000024745 8 1 0.000020853 -0.000013891 0.000035797 9 1 0.000020854 0.000013896 0.000035799 10 1 0.000002420 -0.000010715 0.000024742 11 16 -0.006243598 -0.000000002 0.006823096 12 6 0.002754168 0.002282485 -0.003673970 13 6 0.002754168 -0.002282492 -0.003673991 14 8 -0.000711875 0.000000004 -0.000608253 15 8 0.000337800 0.000000001 0.001651213 16 1 0.000407728 0.000216917 -0.000587148 17 1 0.000011267 0.000081845 0.000244885 18 1 0.000407734 -0.000216896 -0.000587159 19 1 0.000011272 -0.000081859 0.000244895 ------------------------------------------------------------------- Cartesian Forces: Max 0.006823096 RMS 0.001588458 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003103 at pt 14 Maximum DWI gradient std dev = 0.030288317 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.48849 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895699 -0.726586 0.427615 2 6 0 1.848317 -1.415246 -0.075626 3 6 0 0.695174 -0.736690 -0.670349 4 6 0 0.695175 0.736692 -0.670348 5 6 0 1.848319 1.415246 -0.075622 6 6 0 2.895700 0.726583 0.427617 7 1 0 3.763947 -1.230760 0.850870 8 1 0 1.830042 -2.505298 -0.074978 9 1 0 1.830045 2.505297 -0.074972 10 1 0 3.763949 1.230755 0.850872 11 16 0 -1.792539 0.000000 0.377925 12 6 0 -0.406673 1.438082 -1.049793 13 6 0 -0.406675 -1.438078 -1.049797 14 8 0 -3.088249 0.000001 -0.205588 15 8 0 -1.375393 -0.000003 1.733366 16 1 0 -0.509941 2.497305 -0.846016 17 1 0 -1.151669 1.088959 -1.757619 18 1 0 -0.509944 -2.497302 -0.846023 19 1 0 -1.151670 -1.088952 -1.757623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350746 0.000000 3 C 2.459256 1.464198 0.000000 4 C 2.861645 2.512821 1.473381 0.000000 5 C 2.436739 2.830492 2.512821 1.464198 0.000000 6 C 1.453169 2.436739 2.861645 2.459256 1.350746 7 H 1.089583 2.135899 3.460575 3.949979 3.395492 8 H 2.133551 1.090205 2.184117 3.486099 3.920586 9 H 3.439954 3.920586 3.486099 2.184117 1.090205 10 H 2.182702 3.395492 3.949979 3.460575 2.135899 11 S 4.744468 3.932489 2.798269 2.798269 3.932489 12 C 4.215945 3.765033 2.467322 1.360146 2.456526 13 C 3.687092 2.456526 1.360146 2.467322 3.765033 14 O 6.061065 5.137071 3.882397 3.882398 5.137072 15 O 4.524946 3.958241 3.256962 3.256963 3.958243 16 H 4.859424 4.632812 3.455703 2.140777 2.706612 17 H 4.944961 4.254417 2.815311 2.171885 3.454780 18 H 4.044254 2.706612 2.140777 3.455703 4.632812 19 H 4.613867 3.454780 2.171885 2.815311 4.254417 6 7 8 9 10 6 C 0.000000 7 H 2.182702 0.000000 8 H 3.439954 2.494320 0.000000 9 H 2.133551 4.307584 5.010595 0.000000 10 H 1.089583 2.461515 4.307584 2.494319 0.000000 11 S 4.744468 5.710778 4.427723 4.427725 5.710779 12 C 3.687092 5.303708 4.637177 2.663106 4.587985 13 C 4.215945 4.587985 2.663106 4.637177 5.303708 14 O 6.061066 7.041553 5.521156 5.521158 7.041554 15 O 4.524947 5.357833 4.452125 4.452128 5.357834 16 H 4.044254 5.919799 5.576384 2.463759 4.769666 17 H 4.613867 6.028980 4.963926 3.705123 5.566654 18 H 4.859424 4.769666 2.463759 5.576384 5.919799 19 H 4.944961 5.566654 3.705123 4.963926 6.028979 11 12 13 14 15 11 S 0.000000 12 C 2.455012 0.000000 13 C 2.455011 2.876161 0.000000 14 O 1.421039 3.157785 3.157784 0.000000 15 O 1.418179 3.279098 3.279096 2.587164 0.000000 16 H 3.062617 1.083579 3.942009 3.646142 3.693070 17 H 2.481349 1.085322 2.727993 2.710161 3.663723 18 H 3.062616 3.942009 1.083579 3.646140 3.693068 19 H 2.481349 2.727993 1.085322 2.710161 3.663723 16 17 18 19 16 H 0.000000 17 H 1.796184 0.000000 18 H 4.994607 3.755540 0.000000 19 H 3.755540 2.177910 1.796184 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9593243 0.6951152 0.6502249 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7984399693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = 0.238217266372E-02 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027862 -0.000103827 0.000216407 2 6 0.000208407 -0.000147348 0.000221214 3 6 -0.000081053 -0.000411643 -0.000429151 4 6 -0.000081048 0.000411640 -0.000429143 5 6 0.000208411 0.000147351 0.000221217 6 6 0.000027867 0.000103832 0.000216409 7 1 0.000000793 0.000010511 0.000036437 8 1 0.000022965 -0.000012957 0.000043085 9 1 0.000022965 0.000012957 0.000043086 10 1 0.000000793 -0.000010511 0.000036437 11 16 -0.007666197 -0.000000005 0.008435369 12 6 0.003401494 0.002600844 -0.004499154 13 6 0.003401494 -0.002600849 -0.004499175 14 8 -0.000875942 0.000000005 -0.000698043 15 8 0.000336857 0.000000000 0.002127560 16 1 0.000514516 0.000252964 -0.000739262 17 1 0.000007649 0.000089741 0.000217985 18 1 0.000514517 -0.000252963 -0.000739265 19 1 0.000007649 -0.000089743 0.000217986 ------------------------------------------------------------------- Cartesian Forces: Max 0.008435369 RMS 0.001946250 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002226 at pt 67 Maximum DWI gradient std dev = 0.016392684 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73275 # 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 2.895677 -0.727074 0.428246 2 6 0 1.849182 -1.415582 -0.074877 3 6 0 0.694542 -0.738193 -0.671805 4 6 0 0.694543 0.738195 -0.671803 5 6 0 1.849184 1.415582 -0.074874 6 6 0 2.895678 0.727072 0.428248 7 1 0 3.763980 -1.230491 0.852282 8 1 0 1.830782 -2.505695 -0.073505 9 1 0 1.830784 2.505695 -0.073499 10 1 0 3.763981 1.230486 0.852285 11 16 0 -1.801179 0.000000 0.387479 12 6 0 -0.395832 1.445480 -1.063209 13 6 0 -0.395833 -1.445476 -1.063213 14 8 0 -3.090268 0.000001 -0.207106 15 8 0 -1.374741 -0.000003 1.738301 16 1 0 -0.491743 2.507571 -0.871860 17 1 0 -1.154319 1.089968 -1.752677 18 1 0 -0.491746 -2.507567 -0.871867 19 1 0 -1.154319 -1.089961 -1.752681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349936 0.000000 3 C 2.460738 1.465733 0.000000 4 C 2.863933 2.515605 1.476387 0.000000 5 C 2.437058 2.831164 2.515605 1.465733 0.000000 6 C 1.454146 2.437058 2.863933 2.460738 1.349936 7 H 1.089580 2.135494 3.462174 3.952215 3.395256 8 H 2.132897 1.090269 2.184736 3.488814 3.921321 9 H 3.440428 3.921321 3.488814 2.184736 1.090269 10 H 2.183072 3.395256 3.952215 3.462174 2.135493 11 S 4.752974 3.942434 2.809918 2.809918 3.942435 12 C 4.216451 3.768629 2.471951 1.357338 2.453119 13 C 3.684371 2.453119 1.357339 2.471951 3.768629 14 O 6.063320 5.139993 3.884027 3.884027 5.139994 15 O 4.525633 3.960450 3.261207 3.261208 3.960452 16 H 4.860846 4.637483 3.461543 2.139624 2.703251 17 H 4.945759 4.256033 2.815802 2.170328 3.455731 18 H 4.041668 2.703251 2.139624 3.461543 4.637483 19 H 4.614174 3.455731 2.170328 2.815802 4.256033 6 7 8 9 10 6 C 0.000000 7 H 2.183072 0.000000 8 H 3.440428 2.494090 0.000000 9 H 2.132897 4.307365 5.011390 0.000000 10 H 1.089580 2.460976 4.307365 2.494090 0.000000 11 S 4.752974 5.718491 4.436458 4.436459 5.718492 12 C 3.684371 5.304145 4.642102 2.657329 4.584690 13 C 4.216451 4.584690 2.657329 4.642102 5.304145 14 O 6.063321 7.043943 5.523866 5.523867 7.043943 15 O 4.525633 5.357759 4.453820 4.453823 5.357760 16 H 4.041668 5.920891 5.582503 2.455915 4.766006 17 H 4.614174 6.029925 4.965807 3.706044 5.567337 18 H 4.860846 4.766006 2.455915 5.582503 5.920891 19 H 4.945759 5.567337 3.706044 4.965807 6.029925 11 12 13 14 15 11 S 0.000000 12 C 2.483730 0.000000 13 C 2.483729 2.890957 0.000000 14 O 1.419606 3.175266 3.175265 0.000000 15 O 1.416534 3.300931 3.300930 2.593770 0.000000 16 H 3.096526 1.083444 3.958838 3.671803 3.725662 17 H 2.487314 1.084923 2.734801 2.706422 3.663817 18 H 3.096524 3.958838 1.083444 3.671802 3.725660 19 H 2.487314 2.734801 1.084923 2.706422 3.663817 16 17 18 19 16 H 0.000000 17 H 1.795674 0.000000 18 H 5.015139 3.762591 0.000000 19 H 3.762591 2.179929 1.795674 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9443125 0.6929201 0.6487698 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4837237827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = 0.146423666990E-02 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040113 -0.000096505 0.000263914 2 6 0.000241468 -0.000114015 0.000211612 3 6 -0.000048817 -0.000396931 -0.000487108 4 6 -0.000048813 0.000396927 -0.000487103 5 6 0.000241469 0.000114017 0.000211618 6 6 0.000040119 0.000096508 0.000263914 7 1 -0.000001726 0.000009266 0.000046614 8 1 0.000022651 -0.000010063 0.000046221 9 1 0.000022651 0.000010064 0.000046221 10 1 -0.000001726 -0.000009266 0.000046613 11 16 -0.008397938 -0.000000004 0.009316501 12 6 0.003696457 0.002621226 -0.004948150 13 6 0.003696459 -0.002621223 -0.004948169 14 8 -0.000956129 0.000000003 -0.000692474 15 8 0.000257629 -0.000000003 0.002440853 16 1 0.000577125 0.000255156 -0.000832099 17 1 0.000020940 0.000096641 0.000166562 18 1 0.000577126 -0.000255155 -0.000832100 19 1 0.000020940 -0.000096644 0.000166562 ------------------------------------------------------------------- Cartesian Forces: Max 0.009316501 RMS 0.002128471 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 = 0.011100823 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.97703 # 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 2.895718 -0.727455 0.428978 2 6 0 1.850013 -1.415811 -0.074246 3 6 0 0.694213 -0.739429 -0.673279 4 6 0 0.694214 0.739431 -0.673277 5 6 0 1.850014 1.415810 -0.074243 6 6 0 2.895719 0.727453 0.428980 7 1 0 3.763914 -1.230269 0.853923 8 1 0 1.831464 -2.505972 -0.072043 9 1 0 1.831467 2.505972 -0.072037 10 1 0 3.763915 1.230264 0.853926 11 16 0 -1.809859 0.000000 0.397164 12 6 0 -0.385240 1.452294 -1.076832 13 6 0 -0.385241 -1.452290 -1.076837 14 8 0 -3.092284 0.000001 -0.208463 15 8 0 -1.374345 -0.000003 1.743488 16 1 0 -0.473037 2.517254 -0.898710 17 1 0 -1.155706 1.091417 -1.749406 18 1 0 -0.473039 -2.517250 -0.898717 19 1 0 -1.155707 -1.091410 -1.749410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349284 0.000000 3 C 2.462060 1.467040 0.000000 4 C 2.865893 2.517892 1.478860 0.000000 5 C 2.437276 2.831621 2.517892 1.467040 0.000000 6 C 1.454908 2.437276 2.865893 2.462060 1.349284 7 H 1.089570 2.135168 3.463572 3.954127 3.395032 8 H 2.132318 1.090321 2.185291 3.491055 3.921827 9 H 3.440741 3.921827 3.491055 2.185291 1.090321 10 H 2.183349 3.395032 3.954127 3.463572 2.135168 11 S 4.761581 3.952393 2.821876 2.821876 3.952394 12 C 4.217044 3.771944 2.476232 1.355083 2.450077 13 C 3.682059 2.450077 1.355083 2.476232 3.771944 14 O 6.065615 5.142843 3.885920 3.885920 5.142844 15 O 4.526650 3.962973 3.265953 3.265954 3.962974 16 H 4.862037 4.641692 3.466883 2.138679 2.699906 17 H 4.946483 4.257546 2.816425 2.168906 3.456264 18 H 4.039142 2.699906 2.138679 3.466883 4.641692 19 H 4.614313 3.456264 2.168906 2.816425 4.257546 6 7 8 9 10 6 C 0.000000 7 H 2.183349 0.000000 8 H 3.440741 2.493831 0.000000 9 H 2.132318 4.307117 5.011944 0.000000 10 H 1.089570 2.460534 4.307117 2.493831 0.000000 11 S 4.761582 5.726179 4.445142 4.445143 5.726180 12 C 3.682058 5.304662 4.646638 2.652100 4.581769 13 C 4.217044 4.581769 2.652100 4.646638 5.304662 14 O 6.065616 7.046252 5.526464 5.526465 7.046253 15 O 4.526651 5.357852 4.455698 4.455701 5.357853 16 H 4.039142 5.921774 5.588104 2.448316 4.762335 17 H 4.614313 6.030772 4.967690 3.706445 5.567701 18 H 4.862037 4.762335 2.448316 5.588104 5.921774 19 H 4.946483 5.567701 3.706445 4.967690 6.030772 11 12 13 14 15 11 S 0.000000 12 C 2.512243 0.000000 13 C 2.512242 2.904584 0.000000 14 O 1.418238 3.192383 3.192382 0.000000 15 O 1.415012 3.322906 3.322904 2.600275 0.000000 16 H 3.130967 1.083317 3.974508 3.697764 3.759009 17 H 2.495370 1.084531 2.741607 2.704815 3.665967 18 H 3.130965 3.974508 1.083317 3.697762 3.759007 19 H 2.495370 2.741607 1.084531 2.704815 3.665966 16 17 18 19 16 H 0.000000 17 H 1.795198 0.000000 18 H 5.034504 3.769905 0.000000 19 H 3.769905 2.182826 1.795198 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295483 0.6906410 0.6473376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1680156197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = 0.495295933263E-03 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.97D-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= 56 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.26D-08 Max=6.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053362 -0.000078850 0.000305948 2 6 0.000255194 -0.000074763 0.000185909 3 6 0.000016786 -0.000350004 -0.000532931 4 6 0.000016788 0.000350002 -0.000532927 5 6 0.000255195 0.000074763 0.000185910 6 6 0.000053365 0.000078852 0.000305949 7 1 -0.000004495 0.000007577 0.000055038 8 1 0.000021154 -0.000006571 0.000046271 9 1 0.000021154 0.000006571 0.000046271 10 1 -0.000004495 -0.000007577 0.000055038 11 16 -0.008638597 -0.000000004 0.009674301 12 6 0.003762020 0.002451844 -0.005135710 13 6 0.003762024 -0.002451839 -0.005135727 14 8 -0.000979474 0.000000002 -0.000618459 15 8 0.000121501 -0.000000003 0.002631478 16 1 0.000601904 0.000234663 -0.000875627 17 1 0.000042355 0.000097592 0.000107449 18 1 0.000601904 -0.000234661 -0.000875630 19 1 0.000042355 -0.000097593 0.000107449 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674301 RMS 0.002189422 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 = 0.008588772 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.22131 # 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 2.895809 -0.727752 0.429822 2 6 0 1.850828 -1.415942 -0.073716 3 6 0 0.694183 -0.740441 -0.674837 4 6 0 0.694183 0.740443 -0.674835 5 6 0 1.850829 1.415942 -0.073712 6 6 0 2.895810 0.727749 0.429824 7 1 0 3.763752 -1.230095 0.855802 8 1 0 1.832096 -2.506141 -0.070612 9 1 0 1.832099 2.506141 -0.070606 10 1 0 3.763753 1.230090 0.855805 11 16 0 -1.818555 0.000000 0.406969 12 6 0 -0.374852 1.458461 -1.090673 13 6 0 -0.374853 -1.458457 -1.090677 14 8 0 -3.094296 0.000001 -0.209616 15 8 0 -1.374267 -0.000003 1.748937 16 1 0 -0.454099 2.526174 -0.926291 17 1 0 -1.155935 1.093035 -1.747756 18 1 0 -0.454102 -2.526170 -0.926298 19 1 0 -1.155935 -1.093028 -1.747760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348756 0.000000 3 C 2.463248 1.468154 0.000000 4 C 2.867581 2.519756 1.480885 0.000000 5 C 2.437407 2.831884 2.519756 1.468154 0.000000 6 C 1.455501 2.437407 2.867581 2.463248 1.348756 7 H 1.089556 2.134906 3.464805 3.955771 3.394817 8 H 2.131804 1.090364 2.185779 3.492885 3.922129 9 H 3.440926 3.922129 3.492885 2.185779 1.090364 10 H 2.183560 3.394817 3.955771 3.464805 2.134906 11 S 4.770259 3.962362 2.834150 2.834150 3.962363 12 C 4.217660 3.774923 2.480106 1.353258 2.447381 13 C 3.680092 2.447381 1.353258 2.480106 3.774923 14 O 6.067937 5.145640 3.888091 3.888092 5.145641 15 O 4.528050 3.965877 3.271301 3.271302 3.965879 16 H 4.863020 4.645412 3.471679 2.137900 2.696702 17 H 4.947094 4.258873 2.817042 2.167583 3.456490 18 H 4.036740 2.696702 2.137900 3.471679 4.645412 19 H 4.614317 3.456490 2.167583 2.817042 4.258873 6 7 8 9 10 6 C 0.000000 7 H 2.183560 0.000000 8 H 3.440926 2.493558 0.000000 9 H 2.131804 4.306852 5.012282 0.000000 10 H 1.089556 2.460185 4.306852 2.493558 0.000000 11 S 4.770259 5.733823 4.453771 4.453773 5.733824 12 C 3.680092 5.305199 4.650722 2.647414 4.579191 13 C 4.217660 4.579191 2.647414 4.650722 5.305199 14 O 6.067937 7.048480 5.528961 5.528962 7.048480 15 O 4.528050 5.358176 4.457831 4.457833 5.358178 16 H 4.036740 5.922472 5.593127 2.441168 4.758779 17 H 4.614317 6.031481 4.969428 3.706487 5.567822 18 H 4.863020 4.758779 2.441168 5.593127 5.922472 19 H 4.947094 5.567822 3.706487 4.969428 6.031481 11 12 13 14 15 11 S 0.000000 12 C 2.540535 0.000000 13 C 2.540534 2.916917 0.000000 14 O 1.416930 3.209165 3.209164 0.000000 15 O 1.413602 3.345046 3.345045 2.606612 0.000000 16 H 3.165577 1.083196 3.988807 3.723682 3.792772 17 H 2.505320 1.084151 2.748081 2.705151 3.670049 18 H 3.165575 3.988807 1.083196 3.723681 3.792770 19 H 2.505320 2.748081 1.084151 2.705151 3.670049 16 17 18 19 16 H 0.000000 17 H 1.794788 0.000000 18 H 5.052344 3.777037 0.000000 19 H 3.777037 2.186063 1.794788 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150481 0.6882775 0.6459320 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8524270909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.479187098222E-03 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.67D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063090 -0.000059833 0.000342568 2 6 0.000259104 -0.000038623 0.000154622 3 6 0.000099223 -0.000293396 -0.000579185 4 6 0.000099223 0.000293395 -0.000579180 5 6 0.000259104 0.000038623 0.000154624 6 6 0.000063093 0.000059834 0.000342567 7 1 -0.000007253 0.000005830 0.000061896 8 1 0.000019190 -0.000003312 0.000044247 9 1 0.000019190 0.000003312 0.000044247 10 1 -0.000007252 -0.000005830 0.000061896 11 16 -0.008533905 -0.000000004 0.009660570 12 6 0.003681704 0.002169403 -0.005139775 13 6 0.003681707 -0.002169396 -0.005139790 14 8 -0.000965937 0.000000001 -0.000498126 15 8 -0.000053062 -0.000000004 0.002730617 16 1 0.000596302 0.000200475 -0.000879634 17 1 0.000065088 0.000090649 0.000048736 18 1 0.000596302 -0.000200473 -0.000879635 19 1 0.000065088 -0.000090650 0.000048736 ------------------------------------------------------------------- Cartesian Forces: Max 0.009660570 RMS 0.002167667 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= -0.0001847703 Current lowest Hessian eigenvalue = 0.0000547231 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 = 0.007309164 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.46559 # 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 2.895935 -0.727983 0.430789 2 6 0 1.851643 -1.415993 -0.073274 3 6 0 0.694463 -0.741266 -0.676547 4 6 0 0.694463 0.741268 -0.676545 5 6 0 1.851645 1.415993 -0.073270 6 6 0 2.895936 0.727980 0.430791 7 1 0 3.763491 -1.229963 0.857938 8 1 0 1.832688 -2.506220 -0.069223 9 1 0 1.832690 2.506220 -0.069217 10 1 0 3.763492 1.229958 0.857941 11 16 0 -1.827243 0.000000 0.416881 12 6 0 -0.364639 1.463928 -1.104739 13 6 0 -0.364640 -1.463923 -1.104743 14 8 0 -3.096308 0.000001 -0.210518 15 8 0 -1.374577 -0.000003 1.754663 16 1 0 -0.435204 2.534186 -0.954335 17 1 0 -1.155084 1.094573 -1.747681 18 1 0 -0.435207 -2.534182 -0.954342 19 1 0 -1.155084 -1.094566 -1.747685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348326 0.000000 3 C 2.464316 1.469103 0.000000 4 C 2.869036 2.521265 1.482533 0.000000 5 C 2.437468 2.831986 2.521265 1.469103 0.000000 6 C 1.455964 2.437468 2.869036 2.464316 1.348326 7 H 1.089538 2.134695 3.465892 3.957186 3.394611 8 H 2.131346 1.090399 2.186198 3.494363 3.922261 9 H 3.441012 3.922261 3.494363 2.186198 1.090399 10 H 2.183723 3.394611 3.957186 3.465892 2.134695 11 S 4.778971 3.972340 2.846762 2.846763 3.972341 12 C 4.218253 3.777535 2.483530 1.351771 2.445023 13 C 3.678426 2.445023 1.351771 2.483530 3.777535 14 O 6.070273 5.148407 3.890578 3.890579 5.148408 15 O 4.529886 3.969241 3.277374 3.277374 3.969243 16 H 4.863827 4.648640 3.475902 2.137258 2.693754 17 H 4.947545 4.259928 2.817526 2.166329 3.456498 18 H 4.034532 2.693754 2.137258 3.475902 4.648640 19 H 4.614206 3.456498 2.166329 2.817526 4.259928 6 7 8 9 10 6 C 0.000000 7 H 2.183723 0.000000 8 H 3.441012 2.493283 0.000000 9 H 2.131346 4.306584 5.012440 0.000000 10 H 1.089538 2.459921 4.306584 2.493283 0.000000 11 S 4.778971 5.741397 4.462345 4.462347 5.741398 12 C 3.678426 5.305714 4.654311 2.643281 4.576933 13 C 4.218254 4.576933 2.643281 4.654311 5.305714 14 O 6.070273 7.050620 5.531375 5.531376 7.050621 15 O 4.529887 5.358792 4.460295 4.460298 5.358794 16 H 4.034532 5.923022 5.597540 2.434658 4.755461 17 H 4.614206 6.032006 4.970886 3.706316 5.567763 18 H 4.863827 4.755461 2.434658 5.597540 5.923022 19 H 4.947545 5.567763 3.706316 4.970886 6.032006 11 12 13 14 15 11 S 0.000000 12 C 2.568584 0.000000 13 C 2.568583 2.927851 0.000000 14 O 1.415682 3.225636 3.225635 0.000000 15 O 1.412292 3.367380 3.367379 2.612718 0.000000 16 H 3.200016 1.083076 4.001560 3.749244 3.826644 17 H 2.516986 1.083790 2.753920 2.707270 3.675961 18 H 3.200015 4.001560 1.083076 3.749242 3.826642 19 H 2.516986 2.753920 1.083790 2.707270 3.675961 16 17 18 19 16 H 0.000000 17 H 1.794467 0.000000 18 H 5.068368 3.783580 0.000000 19 H 3.783580 2.189139 1.794467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9008164 0.6858284 0.6445545 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5376149792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.142867167307E-02 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.55D-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= 38 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.15D-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 0.000067244 -0.000043137 0.000374340 2 6 0.000258535 -0.000010467 0.000122300 3 6 0.000189945 -0.000238209 -0.000631001 4 6 0.000189946 0.000238209 -0.000630999 5 6 0.000258535 0.000010466 0.000122301 6 6 0.000067245 0.000043137 0.000374341 7 1 -0.000009955 0.000004272 0.000067562 8 1 0.000017161 -0.000000724 0.000040940 9 1 0.000017161 0.000000724 0.000040940 10 1 -0.000009954 -0.000004272 0.000067561 11 16 -0.008190829 -0.000000005 0.009386418 12 6 0.003509113 0.001828715 -0.005015288 13 6 0.003509116 -0.001828707 -0.005015301 14 8 -0.000930150 0.000000001 -0.000349379 15 8 -0.000250282 -0.000000005 0.002762764 16 1 0.000567777 0.000159877 -0.000853509 17 1 0.000085808 0.000076598 -0.000005240 18 1 0.000567777 -0.000159875 -0.000853510 19 1 0.000085808 -0.000076598 -0.000005241 ------------------------------------------------------------------- Cartesian Forces: Max 0.009386418 RMS 0.002090627 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 = 0.006533130 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.70986 # 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 2.896082 -0.728164 0.431896 2 6 0 1.852476 -1.415983 -0.072914 3 6 0 0.695079 -0.741932 -0.678484 4 6 0 0.695080 0.741935 -0.678482 5 6 0 1.852477 1.415982 -0.072910 6 6 0 2.896082 0.728161 0.431898 7 1 0 3.763120 -1.229867 0.860363 8 1 0 1.833249 -2.506229 -0.067887 9 1 0 1.833251 2.506228 -0.067881 10 1 0 3.763122 1.229862 0.860366 11 16 0 -1.835896 0.000000 0.426886 12 6 0 -0.354583 1.468649 -1.119030 13 6 0 -0.354584 -1.468645 -1.119034 14 8 0 -3.098328 0.000001 -0.211123 15 8 0 -1.375345 -0.000003 1.760688 16 1 0 -0.416618 2.541182 -0.982582 17 1 0 -1.153213 1.095805 -1.749147 18 1 0 -0.416620 -2.541178 -0.982589 19 1 0 -1.153214 -1.095798 -1.749151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347977 0.000000 3 C 2.465268 1.469907 0.000000 4 C 2.870285 2.522476 1.483867 0.000000 5 C 2.437479 2.831966 2.522476 1.469907 0.000000 6 C 1.456325 2.437479 2.870285 2.465268 1.347977 7 H 1.089516 2.134527 3.466844 3.958398 3.394418 8 H 2.130942 1.090427 2.186550 3.495543 3.922262 9 H 3.441029 3.922262 3.495543 2.186550 1.090427 10 H 2.183852 3.394418 3.958398 3.466844 2.134527 11 S 4.787678 3.982323 2.859744 2.859745 3.982323 12 C 4.218789 3.779758 2.486472 1.350551 2.443001 13 C 3.677026 2.443001 1.350551 2.486472 3.779758 14 O 6.072614 5.151172 3.893434 3.893434 5.151173 15 O 4.532217 3.973151 3.284307 3.284308 3.973152 16 H 4.864499 4.651391 3.479538 2.136735 2.691165 17 H 4.947788 4.260634 2.817762 2.165118 3.456365 18 H 4.032590 2.691165 2.136736 3.479538 4.651391 19 H 4.613991 3.456365 2.165118 2.817762 4.260634 6 7 8 9 10 6 C 0.000000 7 H 2.183852 0.000000 8 H 3.441029 2.493021 0.000000 9 H 2.130942 4.306326 5.012457 0.000000 10 H 1.089516 2.459729 4.306326 2.493021 0.000000 11 S 4.787678 5.748866 4.470861 4.470863 5.748866 12 C 3.677026 5.306172 4.657377 2.639716 4.574988 13 C 4.218789 4.574988 2.639716 4.657377 5.306172 14 O 6.072615 7.052668 5.533728 5.533730 7.052669 15 O 4.532218 5.359756 4.463175 4.463178 5.359757 16 H 4.032590 5.923467 5.601332 2.428952 4.752498 17 H 4.613991 6.032299 4.971945 3.706065 5.567574 18 H 4.864499 4.752498 2.428952 5.601332 5.923467 19 H 4.947788 5.567574 3.706065 4.971945 6.032299 11 12 13 14 15 11 S 0.000000 12 C 2.596358 0.000000 13 C 2.596357 2.937294 0.000000 14 O 1.414493 3.241814 3.241813 0.000000 15 O 1.411076 3.389937 3.389936 2.618532 0.000000 16 H 3.233969 1.082956 4.012627 3.774164 3.860351 17 H 2.530210 1.083454 2.758850 2.711046 3.683623 18 H 3.233967 4.012627 1.082956 3.774163 3.860349 19 H 2.530210 2.758850 1.083454 2.711046 3.683623 16 17 18 19 16 H 0.000000 17 H 1.794244 0.000000 18 H 5.082360 3.789172 0.000000 19 H 3.789172 2.191603 1.794244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868497 0.6832920 0.6432059 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2239054920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.233336848964E-02 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.19D-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=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065097 -0.000029943 0.000401994 2 6 0.000256519 0.000007932 0.000090209 3 6 0.000283406 -0.000189294 -0.000688959 4 6 0.000283406 0.000189294 -0.000688956 5 6 0.000256520 -0.000007932 0.000090210 6 6 0.000065098 0.000029943 0.000401993 7 1 -0.000012676 0.000003035 0.000072424 8 1 0.000015336 0.000001040 0.000036854 9 1 0.000015336 -0.000001040 0.000036854 10 1 -0.000012675 -0.000003035 0.000072424 11 16 -0.007688610 -0.000000004 0.008933919 12 6 0.003280178 0.001469206 -0.004801633 13 6 0.003280181 -0.001469198 -0.004801643 14 8 -0.000882574 0.000000000 -0.000186465 15 8 -0.000456949 -0.000000005 0.002746709 16 1 0.000523324 0.000118396 -0.000805722 17 1 0.000102879 0.000057374 -0.000052244 18 1 0.000523325 -0.000118395 -0.000805723 19 1 0.000102879 -0.000057374 -0.000052244 ------------------------------------------------------------------- Cartesian Forces: Max 0.008933919 RMS 0.001978076 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 = 0.006031399 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95414 # 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 2.896230 -0.728306 0.433163 2 6 0 1.853343 -1.415934 -0.072638 3 6 0 0.696066 -0.742468 -0.680722 4 6 0 0.696067 0.742470 -0.680720 5 6 0 1.853345 1.415933 -0.072635 6 6 0 2.896231 0.728303 0.433164 7 1 0 3.762621 -1.229799 0.863123 8 1 0 1.833792 -2.506190 -0.066617 9 1 0 1.833795 2.506189 -0.066611 10 1 0 3.762623 1.229795 0.863126 11 16 0 -1.844480 0.000000 0.436963 12 6 0 -0.344680 1.472591 -1.133536 13 6 0 -0.344681 -1.472586 -1.133540 14 8 0 -3.100366 0.000001 -0.211385 15 8 0 -1.376648 -0.000003 1.767036 16 1 0 -0.398587 2.547089 -1.010780 17 1 0 -1.150374 1.096536 -1.752118 18 1 0 -0.398590 -2.547085 -1.010787 19 1 0 -1.150375 -1.096529 -1.752121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347694 0.000000 3 C 2.466102 1.470582 0.000000 4 C 2.871347 2.523441 1.484937 0.000000 5 C 2.437458 2.831866 2.523441 1.470582 0.000000 6 C 1.456609 2.437458 2.871347 2.466102 1.347694 7 H 1.089493 2.134394 3.467666 3.959426 3.394242 8 H 2.130593 1.090448 2.186838 3.496474 3.922176 9 H 3.441003 3.922176 3.496474 2.186838 1.090448 10 H 2.183956 3.394242 3.959426 3.467666 2.134394 11 S 4.796330 3.992300 2.873126 2.873127 3.992301 12 C 4.219240 3.781584 2.488910 1.349545 2.441318 13 C 3.675869 2.441318 1.349545 2.488910 3.781584 14 O 6.074951 5.153965 3.896721 3.896721 5.153966 15 O 4.535100 3.977701 3.292251 3.292252 3.977703 16 H 4.865080 4.653692 3.482584 2.136319 2.689020 17 H 4.947778 4.260924 2.817653 2.163932 3.456155 18 H 4.030978 2.689020 2.136319 3.482584 4.653692 19 H 4.613683 3.456155 2.163932 2.817653 4.260924 6 7 8 9 10 6 C 0.000000 7 H 2.183956 0.000000 8 H 3.441003 2.492784 0.000000 9 H 2.130593 4.306087 5.012379 0.000000 10 H 1.089493 2.459594 4.306087 2.492784 0.000000 11 S 4.796330 5.756180 4.479315 4.479317 5.756181 12 C 3.675869 5.306551 4.659908 2.636741 4.573351 13 C 4.219240 4.573351 2.636741 4.659908 5.306551 14 O 6.074952 7.054613 5.536051 5.536052 7.054614 15 O 4.535101 5.361114 4.466562 4.466565 5.361116 16 H 4.030978 5.923855 5.604515 2.424182 4.749996 17 H 4.613683 6.032317 4.972503 3.705849 5.567297 18 H 4.865080 4.749996 2.424182 5.604515 5.923855 19 H 4.947778 5.567297 3.705849 4.972503 6.032317 11 12 13 14 15 11 S 0.000000 12 C 2.623813 0.000000 13 C 2.623812 2.945177 0.000000 14 O 1.413366 3.257712 3.257711 0.000000 15 O 1.409950 3.412742 3.412740 2.623996 0.000000 16 H 3.267144 1.082831 4.021911 3.798196 3.893654 17 H 2.544848 1.083146 2.762638 2.716378 3.692972 18 H 3.267143 4.021911 1.082831 3.798195 3.893652 19 H 2.544848 2.762638 1.083146 2.716378 3.692971 16 17 18 19 16 H 0.000000 17 H 1.794121 0.000000 18 H 5.094174 3.793511 0.000000 19 H 3.793511 2.193065 1.794121 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731401 0.6806673 0.6418861 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9114016397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.318140466953E-02 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.40D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056704 -0.000020291 0.000426232 2 6 0.000254795 0.000016992 0.000057935 3 6 0.000374918 -0.000148238 -0.000750785 4 6 0.000374917 0.000148239 -0.000750783 5 6 0.000254795 -0.000016992 0.000057935 6 6 0.000056704 0.000020291 0.000426232 7 1 -0.000015510 0.000002158 0.000076789 8 1 0.000013886 0.000001999 0.000032204 9 1 0.000013886 -0.000001999 0.000032204 10 1 -0.000015510 -0.000002158 0.000076788 11 16 -0.007086967 -0.000000007 0.008364991 12 6 0.003020106 0.001119301 -0.004528035 13 6 0.003020108 -0.001119292 -0.004528043 14 8 -0.000830419 0.000000001 -0.000020644 15 8 -0.000662148 -0.000000004 0.002696527 16 1 0.000469210 0.000079948 -0.000743662 17 1 0.000115658 0.000035429 -0.000091112 18 1 0.000469210 -0.000079946 -0.000743663 19 1 0.000115658 -0.000035429 -0.000091112 ------------------------------------------------------------------- Cartesian Forces: Max 0.008364991 RMS 0.001844536 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 = 0.005661130 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.19840 # 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 2.896360 -0.728419 0.434610 2 6 0 1.854263 -1.415866 -0.072458 3 6 0 0.697461 -0.742893 -0.683336 4 6 0 0.697462 0.742895 -0.683334 5 6 0 1.854265 1.415866 -0.072455 6 6 0 2.896361 0.728416 0.434612 7 1 0 3.761968 -1.229751 0.866274 8 1 0 1.834336 -2.506124 -0.065437 9 1 0 1.834338 2.506123 -0.065431 10 1 0 3.761969 1.229747 0.866277 11 16 0 -1.852956 0.000000 0.447086 12 6 0 -0.334935 1.475733 -1.148230 13 6 0 -0.334936 -1.475729 -1.148235 14 8 0 -3.102434 0.000001 -0.211257 15 8 0 -1.378561 -0.000003 1.773731 16 1 0 -0.381336 2.551877 -1.038684 17 1 0 -1.146617 1.096612 -1.756546 18 1 0 -0.381338 -2.551873 -1.038691 19 1 0 -1.146618 -1.096605 -1.756550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347468 0.000000 3 C 2.466814 1.471141 0.000000 4 C 2.872232 2.524204 1.485787 0.000000 5 C 2.437424 2.831732 2.524204 1.471141 0.000000 6 C 1.456835 2.437424 2.872232 2.466814 1.347468 7 H 1.089470 2.134290 3.468360 3.960279 3.394088 8 H 2.130300 1.090462 2.187068 3.497199 3.922046 9 H 3.440958 3.922046 3.497199 2.187068 1.090462 10 H 2.184039 3.394088 3.960279 3.468360 2.134290 11 S 4.804868 4.002259 2.886931 2.886932 4.002260 12 C 4.219590 3.783017 2.490837 1.348712 2.439974 13 C 3.674935 2.439974 1.348712 2.490837 3.783017 14 O 6.077275 5.156819 3.900506 3.900507 5.156820 15 O 4.538588 3.982993 3.301352 3.301353 3.982995 16 H 4.865617 4.655586 3.485051 2.136000 2.687383 17 H 4.947481 4.260749 2.817123 2.162760 3.455919 18 H 4.029753 2.687383 2.136000 3.485051 4.655586 19 H 4.613287 3.455919 2.162760 2.817123 4.260749 6 7 8 9 10 6 C 0.000000 7 H 2.184039 0.000000 8 H 3.440958 2.492584 0.000000 9 H 2.130300 4.305878 5.012247 0.000000 10 H 1.089470 2.459498 4.305878 2.492584 0.000000 11 S 4.804868 5.763278 4.487701 4.487702 5.763279 12 C 3.674935 5.306834 4.661905 2.634370 4.572021 13 C 4.219590 4.572021 2.634370 4.661905 5.306834 14 O 6.077275 7.056442 5.538377 5.538378 7.056442 15 O 4.538589 5.362909 4.470557 4.470560 5.362910 16 H 4.029753 5.924233 5.607119 2.420440 4.748040 17 H 4.613287 6.032028 4.972488 3.705764 5.566969 18 H 4.865617 4.748040 2.420440 5.607119 5.924234 19 H 4.947481 5.566969 3.705764 4.972488 6.032028 11 12 13 14 15 11 S 0.000000 12 C 2.650889 0.000000 13 C 2.650888 2.951461 0.000000 14 O 1.412306 3.273340 3.273339 0.000000 15 O 1.408914 3.435813 3.435811 2.629052 0.000000 16 H 3.299281 1.082700 4.029362 3.821136 3.926350 17 H 2.560755 1.082871 2.765105 2.723177 3.703946 18 H 3.299280 4.029362 1.082700 3.821134 3.926348 19 H 2.560755 2.765105 1.082871 2.723176 3.703946 16 17 18 19 16 H 0.000000 17 H 1.794095 0.000000 18 H 5.103749 3.796368 0.000000 19 H 3.796368 2.193217 1.794095 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596770 0.6779552 0.6405940 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6000642592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.396677313273E-02 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.58D-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=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042587 -0.000013781 0.000447581 2 6 0.000254296 0.000018509 0.000024465 3 6 0.000459990 -0.000114973 -0.000812621 4 6 0.000459990 0.000114975 -0.000812620 5 6 0.000254295 -0.000018510 0.000024466 6 6 0.000042588 0.000013780 0.000447580 7 1 -0.000018539 0.000001619 0.000080824 8 1 0.000012954 0.000002306 0.000027003 9 1 0.000012954 -0.000002306 0.000027003 10 1 -0.000018539 -0.000001619 0.000080824 11 16 -0.006431846 -0.000000006 0.007727322 12 6 0.002747359 0.000799385 -0.004216816 13 6 0.002747362 -0.000799376 -0.004216822 14 8 -0.000778216 0.000000000 0.000139386 15 8 -0.000857037 -0.000000004 0.002622504 16 1 0.000410864 0.000046998 -0.000673657 17 1 0.000124038 0.000013205 -0.000121382 18 1 0.000410864 -0.000046997 -0.000673658 19 1 0.000124038 -0.000013205 -0.000121381 ------------------------------------------------------------------- Cartesian Forces: Max 0.007727322 RMS 0.001700807 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 = 0.005332622 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.44266 # 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 2.896449 -0.728511 0.436264 2 6 0 1.855255 -1.415801 -0.072395 3 6 0 0.699296 -0.743226 -0.686393 4 6 0 0.699297 0.743228 -0.686391 5 6 0 1.855256 1.415800 -0.072391 6 6 0 2.896449 0.728508 0.436266 7 1 0 3.761125 -1.229715 0.869882 8 1 0 1.834905 -2.506051 -0.064386 9 1 0 1.834908 2.506050 -0.064380 10 1 0 3.761126 1.229710 0.869885 11 16 0 -1.861276 0.000000 0.457217 12 6 0 -0.325361 1.478080 -1.163072 13 6 0 -0.325362 -1.478076 -1.163076 14 8 0 -3.104545 0.000001 -0.210694 15 8 0 -1.381158 -0.000003 1.780794 16 1 0 -0.365045 2.555556 -1.066064 17 1 0 -1.142003 1.095932 -1.762360 18 1 0 -0.365047 -2.555552 -1.066071 19 1 0 -1.142004 -1.095925 -1.762364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347289 0.000000 3 C 2.467399 1.471595 0.000000 4 C 2.872951 2.524804 1.486453 0.000000 5 C 2.437392 2.831601 2.524804 1.471595 0.000000 6 C 1.457019 2.437392 2.872951 2.467399 1.347289 7 H 1.089447 2.134210 3.468928 3.960969 3.393960 8 H 2.130064 1.090470 2.187248 3.497758 3.921912 9 H 3.440916 3.921912 3.497758 2.187248 1.090470 10 H 2.184107 3.393960 3.960969 3.468928 2.134210 11 S 4.813223 4.012179 2.901165 2.901165 4.012180 12 C 4.219831 3.784073 2.492256 1.348019 2.438966 13 C 3.674208 2.438966 1.348019 2.492256 3.784073 14 O 6.079573 5.159771 3.904854 3.904854 5.159772 15 O 4.542731 3.989130 3.311749 3.311750 3.989132 16 H 4.866151 4.657122 3.486966 2.135769 2.686292 17 H 4.946881 4.260087 2.816130 2.161595 3.455701 18 H 4.028951 2.686292 2.135769 3.486966 4.657122 19 H 4.612814 3.455701 2.161595 2.816130 4.260087 6 7 8 9 10 6 C 0.000000 7 H 2.184107 0.000000 8 H 3.440916 2.492431 0.000000 9 H 2.130064 4.305705 5.012101 0.000000 10 H 1.089447 2.459425 4.305705 2.492431 0.000000 11 S 4.813223 5.770085 4.496011 4.496013 5.770086 12 C 3.674208 5.307016 4.663385 2.632605 4.570993 13 C 4.219831 4.570993 2.632605 4.663385 5.307016 14 O 6.079574 7.058135 5.540747 5.540748 7.058135 15 O 4.542732 5.365168 4.475269 4.475271 5.365169 16 H 4.028951 5.924647 5.609190 2.417770 4.746688 17 H 4.612814 6.031417 4.971859 3.705883 5.566622 18 H 4.866151 4.746688 2.417770 5.609190 5.924647 19 H 4.946881 5.566622 3.705883 4.971859 6.031417 11 12 13 14 15 11 S 0.000000 12 C 2.677516 0.000000 13 C 2.677516 2.956156 0.000000 14 O 1.411320 3.288709 3.288708 0.000000 15 O 1.407967 3.459160 3.459159 2.633646 0.000000 16 H 3.330160 1.082562 4.034994 3.842836 3.958279 17 H 2.577779 1.082630 2.766145 2.731356 3.716478 18 H 3.330159 4.034994 1.082562 3.842834 3.958277 19 H 2.577779 2.766145 1.082630 2.731355 3.716478 16 17 18 19 16 H 0.000000 17 H 1.794156 0.000000 18 H 5.111109 3.797607 0.000000 19 H 3.797607 2.191858 1.794156 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464471 0.6751594 0.6393285 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2897756180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_IRC.chk" B after Tr= 0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468777626361E-02 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.91D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023685 -0.000009714 0.000466317 2 6 0.000255310 0.000014962 -0.000011194 3 6 0.000534508 -0.000088711 -0.000869922 4 6 0.000534507 0.000088712 -0.000869921 5 6 0.000255310 -0.000014962 -0.000011194 6 6 0.000023685 0.000009713 0.000466317 7 1 -0.000021788 0.000001359 0.000084562 8 1 0.000012644 0.000002145 0.000021164 9 1 0.000012644 -0.000002145 0.000021164 10 1 -0.000021788 -0.000001359 0.000084562 11 16 -0.005758894 -0.000000007 0.007058327 12 6 0.002475708 0.000523228 -0.003885657 13 6 0.002475710 -0.000523220 -0.003885662 14 8 -0.000728730 0.000000000 0.000286853 15 8 -0.001034553 -0.000000004 0.002532224 16 1 0.000352768 0.000020782 -0.000600869 17 1 0.000128253 -0.000007108 -0.000143100 18 1 0.000352768 -0.000020780 -0.000600869 19 1 0.000128253 0.000007108 -0.000143101 ------------------------------------------------------------------- Cartesian Forces: Max 0.007058327 RMS 0.001554921 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 = 0.004995851 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.68692 # 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 2.896470 -0.728587 0.438150 2 6 0 1.856337 -1.415752 -0.072479 3 6 0 0.701592 -0.743483 -0.689952 4 6 0 0.701593 0.743485 -0.689950 5 6 0 1.856339 1.415752 -0.072476 6 6 0 2.896470 0.728585 0.438152 7 1 0 3.760052 -1.229683 0.874012 8 1 0 1.835534 -2.505988 -0.063525 9 1 0 1.835537 2.505987 -0.063519 10 1 0 3.760053 1.229678 0.874015 11 16 0 -1.869388 0.000000 0.467312 12 6 0 -0.315971 1.479666 -1.178003 13 6 0 -0.315972 -1.479661 -1.178007 14 8 0 -3.106714 0.000001 -0.209659 15 8 0 -1.384507 -0.000003 1.788242 16 1 0 -0.349838 2.558187 -1.092712 17 1 0 -1.136609 1.094461 -1.769454 18 1 0 -0.349840 -2.558183 -1.092719 19 1 0 -1.136609 -1.094455 -1.769457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347150 0.000000 3 C 2.467858 1.471956 0.000000 4 C 2.873515 2.525274 1.486968 0.000000 5 C 2.437376 2.831504 2.525274 1.471956 0.000000 6 C 1.457172 2.437376 2.873515 2.467858 1.347150 7 H 1.089425 2.134150 3.469373 3.961507 3.393860 8 H 2.129886 1.090471 2.187386 3.498185 3.921804 9 H 3.440890 3.921804 3.498185 2.187386 1.090471 10 H 2.184161 3.393860 3.961507 3.469373 2.134150 11 S 4.821316 4.022034 2.915813 2.915813 4.022035 12 C 4.219965 3.784779 2.493194 1.347440 2.438279 13 C 3.673671 2.438279 1.347440 2.493194 3.784779 14 O 6.081835 5.162853 3.909814 3.909815 5.162854 15 O 4.547564 3.996210 3.323555 3.323555 3.996212 16 H 4.866717 4.658356 3.488373 2.135619 2.685750 17 H 4.945983 4.258946 2.814667 2.160440 3.455531 18 H 4.028586 2.685751 2.135619 3.488373 4.658356 19 H 4.612279 3.455531 2.160440 2.814667 4.258946 6 7 8 9 10 6 C 0.000000 7 H 2.184161 0.000000 8 H 3.440890 2.492328 0.000000 9 H 2.129886 4.305572 5.011974 0.000000 10 H 1.089425 2.459360 4.305572 2.492328 0.000000 11 S 4.821316 5.776515 4.504243 4.504245 5.776515 12 C 3.673671 5.307099 4.664382 2.631424 4.570257 13 C 4.219965 4.570257 2.631424 4.664383 5.307099 14 O 6.081835 7.059670 5.543207 5.543209 7.059671 15 O 4.547565 5.367906 4.480810 4.480813 5.367907 16 H 4.028586 5.925129 5.610788 2.416159 4.745962 17 H 4.612279 6.030493 4.970619 3.706247 5.566284 18 H 4.866717 4.745962 2.416159 5.610788 5.925129 19 H 4.945983 5.566283 3.706247 4.970619 6.030493 11 12 13 14 15 11 S 0.000000 12 C 2.703623 0.000000 13 C 2.703622 2.959327 0.000000 14 O 1.410413 3.303838 3.303837 0.000000 15 O 1.407113 3.482786 3.482785 2.637728 0.000000 16 H 3.359617 1.082419 4.038891 3.863219 3.989332 17 H 2.595753 1.082425 2.765748 2.740824 3.730483 18 H 3.359616 4.038891 1.082419 3.863218 3.989330 19 H 2.595753 2.765748 1.082425 2.740824 3.730483 16 17 18 19 16 H 0.000000 17 H 1.794291 0.000000 18 H 5.116370 3.797208 0.000000 19 H 3.797208 2.188916 1.794291 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334345 0.6722866 0.6380871 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9803536928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.534576367176E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.72D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001192 -0.000007437 0.000482348 2 6 0.000257691 0.000008926 -0.000049425 3 6 0.000595031 -0.000068327 -0.000918358 4 6 0.000595031 0.000068329 -0.000918357 5 6 0.000257691 -0.000008926 -0.000049424 6 6 0.000001192 0.000007436 0.000482347 7 1 -0.000025222 0.000001300 0.000087895 8 1 0.000013015 0.000001713 0.000014617 9 1 0.000013015 -0.000001713 0.000014617 10 1 -0.000025222 -0.000001300 0.000087895 11 16 -0.005095760 -0.000000005 0.006387439 12 6 0.002215352 0.000298649 -0.003548722 13 6 0.002215354 -0.000298641 -0.003548725 14 8 -0.000683238 -0.000000001 0.000416810 15 8 -0.001189423 -0.000000004 0.002431141 16 1 0.000298323 0.000001503 -0.000529301 17 1 0.000128828 -0.000023802 -0.000156748 18 1 0.000298323 -0.000001502 -0.000529302 19 1 0.000128828 0.000023803 -0.000156748 ------------------------------------------------------------------- Cartesian Forces: Max 0.006387439 RMS 0.001412721 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 = 0.004632873 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.93116 # 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 2.896396 -0.728653 0.440292 2 6 0 1.857530 -1.415731 -0.072751 3 6 0 0.704356 -0.743679 -0.694049 4 6 0 0.704357 0.743681 -0.694047 5 6 0 1.857531 1.415730 -0.072748 6 6 0 2.896396 0.728651 0.440294 7 1 0 3.758708 -1.229650 0.878726 8 1 0 1.836265 -2.505945 -0.062936 9 1 0 1.836267 2.505944 -0.062930 10 1 0 3.758710 1.229645 0.878729 11 16 0 -1.877238 0.000000 0.477323 12 6 0 -0.306777 1.480557 -1.192952 13 6 0 -0.306778 -1.480553 -1.192957 14 8 0 -3.108952 0.000001 -0.208124 15 8 0 -1.388659 -0.000003 1.796083 16 1 0 -0.335771 2.559871 -1.118450 17 1 0 -1.130529 1.092238 -1.777686 18 1 0 -0.335773 -2.559867 -1.118457 19 1 0 -1.130530 -1.092232 -1.777690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347045 0.000000 3 C 2.468196 1.472235 0.000000 4 C 2.873939 2.525643 1.487359 0.000000 5 C 2.437382 2.831461 2.525643 1.472235 0.000000 6 C 1.457304 2.437382 2.873939 2.468196 1.347045 7 H 1.089405 2.134107 3.469705 3.961907 3.393790 8 H 2.129761 1.090465 2.187488 3.498511 3.921745 9 H 3.440890 3.921745 3.498511 2.187488 1.090465 10 H 2.184203 3.393790 3.961907 3.469705 2.134107 11 S 4.829067 4.031795 2.930836 2.930837 4.031796 12 C 4.220002 3.785176 2.493696 1.346954 2.437887 13 C 3.673306 2.437887 1.346954 2.493696 3.785176 14 O 6.084043 5.166097 3.915418 3.915419 5.166098 15 O 4.553108 4.004319 3.336844 3.336845 4.004321 16 H 4.867337 4.659342 3.489330 2.135540 2.685726 17 H 4.944816 4.257371 2.812768 2.159299 3.455426 18 H 4.028642 2.685726 2.135540 3.489330 4.659342 19 H 4.611699 3.455426 2.159299 2.812768 4.257371 6 7 8 9 10 6 C 0.000000 7 H 2.184203 0.000000 8 H 3.440890 2.492277 0.000000 9 H 2.129761 4.305480 5.011889 0.000000 10 H 1.089405 2.459294 4.305480 2.492277 0.000000 11 S 4.829067 5.782478 4.512399 4.512400 5.782479 12 C 3.673306 5.307093 4.664950 2.630781 4.569792 13 C 4.220002 4.569792 2.630781 4.664950 5.307093 14 O 6.084043 7.061022 5.545810 5.545811 7.061023 15 O 4.553109 5.371124 4.487297 4.487299 5.371125 16 H 4.028642 5.925701 5.611982 2.415529 4.745840 17 H 4.611699 6.029290 4.968818 3.706863 5.565975 18 H 4.867337 4.745840 2.415529 5.611982 5.925701 19 H 4.944815 5.565975 3.706863 4.968818 6.029289 11 12 13 14 15 11 S 0.000000 12 C 2.729142 0.000000 13 C 2.729142 2.961110 0.000000 14 O 1.409594 3.318752 3.318751 0.000000 15 O 1.406356 3.506688 3.506687 2.641259 0.000000 16 H 3.387559 1.082271 4.041215 3.882288 4.019456 17 H 2.614503 1.082253 2.764006 2.751484 3.745857 18 H 3.387558 4.041215 1.082271 3.882287 4.019454 19 H 2.614503 2.764006 1.082253 2.751484 3.745857 16 17 18 19 16 H 0.000000 17 H 1.794486 0.000000 18 H 5.119738 3.795273 0.000000 19 H 3.795273 2.184470 1.794486 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8206196 0.6693471 0.6368669 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6715637695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.594408476206E-02 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023512 -0.000006371 0.000495189 2 6 0.000260997 0.000002612 -0.000089668 3 6 0.000639341 -0.000052698 -0.000954540 4 6 0.000639341 0.000052700 -0.000954540 5 6 0.000260997 -0.000002612 -0.000089667 6 6 -0.000023512 0.000006370 0.000495189 7 1 -0.000028748 0.000001369 0.000090623 8 1 0.000014045 0.000001182 0.000007414 9 1 0.000014045 -0.000001182 0.000007414 10 1 -0.000028748 -0.000001369 0.000090623 11 16 -0.004463398 -0.000000005 0.005737439 12 6 0.001973445 0.000127903 -0.003217212 13 6 0.001973447 -0.000127896 -0.003217214 14 8 -0.000641931 -0.000000001 0.000525944 15 8 -0.001318131 -0.000000004 0.002323137 16 1 0.000249797 -0.000011389 -0.000461810 17 1 0.000126365 -0.000035855 -0.000163254 18 1 0.000249797 0.000011390 -0.000461810 19 1 0.000126365 0.000035855 -0.000163254 ------------------------------------------------------------------- Cartesian Forces: Max 0.005737439 RMS 0.001278247 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 = 0.004246149 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.17541 # 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 2.896200 -0.728712 0.442709 2 6 0 1.858850 -1.415740 -0.073254 3 6 0 0.707575 -0.743825 -0.698705 4 6 0 0.707576 0.743827 -0.698703 5 6 0 1.858851 1.415740 -0.073251 6 6 0 2.896201 0.728709 0.442711 7 1 0 3.757052 -1.229613 0.884069 8 1 0 1.837146 -2.505929 -0.062715 9 1 0 1.837149 2.505928 -0.062709 10 1 0 3.757054 1.229608 0.884071 11 16 0 -1.884778 0.000000 0.487203 12 6 0 -0.297785 1.480853 -1.207845 13 6 0 -0.297786 -1.480849 -1.207849 14 8 0 -3.111267 0.000001 -0.206073 15 8 0 -1.393654 -0.000003 1.804314 16 1 0 -0.322825 2.560749 -1.143141 17 1 0 -1.123875 1.089373 -1.786886 18 1 0 -0.322828 -2.560744 -1.143148 19 1 0 -1.123875 -1.089366 -1.786890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346968 0.000000 3 C 2.468428 1.472444 0.000000 4 C 2.874243 2.525936 1.487653 0.000000 5 C 2.437412 2.831480 2.525936 1.472444 0.000000 6 C 1.457420 2.437412 2.874243 2.468428 1.346968 7 H 1.089388 2.134077 3.469939 3.962189 3.393747 8 H 2.129683 1.090455 2.187561 3.498760 3.921743 9 H 3.440920 3.921743 3.498760 2.187561 1.090455 10 H 2.184236 3.393747 3.962189 3.469939 2.134077 11 S 4.836399 4.041433 2.946175 2.946176 4.041434 12 C 4.219958 3.785317 2.493826 1.346545 2.437750 13 C 3.673092 2.437750 1.346545 2.493826 3.785317 14 O 6.086182 5.169528 3.921673 3.921674 5.169529 15 O 4.559368 4.013521 3.351648 3.351648 4.013523 16 H 4.868018 4.660132 3.489908 2.135522 2.686154 17 H 4.943433 4.255440 2.810509 2.158183 3.455390 18 H 4.029073 2.686154 2.135522 3.489908 4.660132 19 H 4.611095 3.455390 2.158183 2.810509 4.255440 6 7 8 9 10 6 C 0.000000 7 H 2.184236 0.000000 8 H 3.440920 2.492272 0.000000 9 H 2.129683 4.305425 5.011857 0.000000 10 H 1.089388 2.459221 4.305425 2.492272 0.000000 11 S 4.836400 5.787893 4.520488 4.520489 5.787893 12 C 3.673092 5.307018 4.665156 2.630600 4.569569 13 C 4.219958 4.569569 2.630600 4.665156 5.307018 14 O 6.086182 7.062165 5.548606 5.548607 7.062166 15 O 4.559368 5.374808 4.494834 4.494836 5.374809 16 H 4.029073 5.926367 5.612844 2.415746 4.746255 17 H 4.611095 6.027864 4.966549 3.707705 5.565712 18 H 4.868018 4.746255 2.415746 5.612844 5.926367 19 H 4.943433 5.565712 3.707705 4.966549 6.027864 11 12 13 14 15 11 S 0.000000 12 C 2.754026 0.000000 13 C 2.754025 2.961702 0.000000 14 O 1.408867 3.333489 3.333488 0.000000 15 O 1.405698 3.530859 3.530858 2.644212 0.000000 16 H 3.413964 1.082122 4.042193 3.900119 4.048656 17 H 2.633854 1.082114 2.761113 2.763228 3.762478 18 H 3.413963 4.042193 1.082122 3.900118 4.048654 19 H 2.633854 2.761113 1.082114 2.763228 3.762478 16 17 18 19 16 H 0.000000 17 H 1.794724 0.000000 18 H 5.121493 3.792022 0.000000 19 H 3.792022 2.178739 1.794724 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079799 0.6663534 0.6356640 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3631287881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_IRC.chk" B after Tr= 0.000391 0.000000 -0.000615 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648724114541E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.41D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.68D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048954 -0.000006095 0.000504024 2 6 0.000264588 -0.000002429 -0.000130433 3 6 0.000666736 -0.000040813 -0.000976471 4 6 0.000666736 0.000040815 -0.000976470 5 6 0.000264589 0.000002430 -0.000130432 6 6 -0.000048953 0.000006094 0.000504023 7 1 -0.000032230 0.000001505 0.000092513 8 1 0.000015619 0.000000677 -0.000000211 9 1 0.000015619 -0.000000677 -0.000000211 10 1 -0.000032230 -0.000001506 0.000092513 11 16 -0.003876879 -0.000000005 0.005125240 12 6 0.001754286 0.000008252 -0.002899694 13 6 0.001754287 -0.000008245 -0.002899695 14 8 -0.000604233 -0.000000001 0.000612463 15 8 -0.001418887 -0.000000004 0.002210933 16 1 0.000208352 -0.000018912 -0.000400180 17 1 0.000121601 -0.000042982 -0.000163866 18 1 0.000208353 0.000018913 -0.000400181 19 1 0.000121601 0.000042982 -0.000163865 ------------------------------------------------------------------- Cartesian Forces: Max 0.005125240 RMS 0.001154035 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 = 0.003855454 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.41966 # 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 2.895861 -0.728764 0.445410 2 6 0 1.860309 -1.415779 -0.074030 3 6 0 0.711218 -0.743934 -0.703916 4 6 0 0.711219 0.743936 -0.703914 5 6 0 1.860310 1.415778 -0.074026 6 6 0 2.895861 0.728761 0.445412 7 1 0 3.755051 -1.229572 0.890064 8 1 0 1.838228 -2.505941 -0.062960 9 1 0 1.838231 2.505940 -0.062954 10 1 0 3.755053 1.229568 0.890067 11 16 0 -1.891968 0.000000 0.496909 12 6 0 -0.288993 1.480676 -1.222605 13 6 0 -0.288994 -1.480672 -1.222609 14 8 0 -3.113665 0.000001 -0.203510 15 8 0 -1.399504 -0.000003 1.812926 16 1 0 -0.310917 2.560982 -1.166694 17 1 0 -1.116762 1.086030 -1.796869 18 1 0 -0.310920 -2.560978 -1.166701 19 1 0 -1.116763 -1.086023 -1.796873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346913 0.000000 3 C 2.468571 1.472597 0.000000 4 C 2.874448 2.526169 1.487870 0.000000 5 C 2.437466 2.831557 2.526169 1.472597 0.000000 6 C 1.457525 2.437466 2.874448 2.468571 1.346913 7 H 1.089374 2.134057 3.470092 3.962376 3.393729 8 H 2.129644 1.090442 2.187611 3.498953 3.921797 9 H 3.440977 3.921797 3.498953 2.187611 1.090442 10 H 2.184260 3.393729 3.962376 3.470092 2.134057 11 S 4.843248 4.050924 2.961756 2.961757 4.050925 12 C 4.219857 3.785258 2.493662 1.346198 2.437816 13 C 3.673003 2.437816 1.346198 2.493662 3.785258 14 O 6.088234 5.173163 3.928559 3.928560 5.173164 15 O 4.566327 4.023854 3.367948 3.367949 4.023855 16 H 4.868751 4.660769 3.490186 2.135552 2.686940 17 H 4.941906 4.253254 2.807993 2.157103 3.455413 18 H 4.029808 2.686940 2.135552 3.490186 4.660769 19 H 4.610489 3.455413 2.157103 2.807993 4.253254 6 7 8 9 10 6 C 0.000000 7 H 2.184260 0.000000 8 H 3.440977 2.492305 0.000000 9 H 2.129644 4.305403 5.011881 0.000000 10 H 1.089374 2.459140 4.305403 2.492305 0.000000 11 S 4.843249 5.792689 4.528527 4.528528 5.792690 12 C 3.673003 5.306893 4.665079 2.630786 4.569545 13 C 4.219857 4.569545 2.630786 4.665079 5.306893 14 O 6.088234 7.063075 5.551643 5.551645 7.063075 15 O 4.566328 5.378936 4.503507 4.503510 5.378937 16 H 4.029808 5.927113 5.613445 2.416632 4.747109 17 H 4.610489 6.026292 4.963936 3.708718 5.565502 18 H 4.868751 4.747109 2.416632 5.613445 5.927113 19 H 4.941906 5.565502 3.708718 4.963936 6.026292 11 12 13 14 15 11 S 0.000000 12 C 2.778248 0.000000 13 C 2.778247 2.961348 0.000000 14 O 1.408237 3.348093 3.348092 0.000000 15 O 1.405141 3.555291 3.555289 2.646576 0.000000 16 H 3.438885 1.081974 4.042100 3.916854 4.076984 17 H 2.653644 1.082002 2.757342 2.775945 3.780215 18 H 3.438884 4.042100 1.081974 3.916852 4.076982 19 H 2.653644 2.757342 1.082002 2.775945 3.780215 16 17 18 19 16 H 0.000000 17 H 1.794990 0.000000 18 H 5.121960 3.787764 0.000000 19 H 3.787764 2.172053 1.794990 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954916 0.6633196 0.6344738 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0547656805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.698024565793E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073656 -0.000006320 0.000507890 2 6 0.000267738 -0.000005418 -0.000169517 3 6 0.000678086 -0.000031801 -0.000983619 4 6 0.000678086 0.000031804 -0.000983619 5 6 0.000267739 0.000005418 -0.000169518 6 6 -0.000073656 0.000006319 0.000507891 7 1 -0.000035503 0.000001667 0.000093348 8 1 0.000017543 0.000000281 -0.000007857 9 1 0.000017543 -0.000000281 -0.000007856 10 1 -0.000035503 -0.000001667 0.000093348 11 16 -0.003346017 -0.000000003 0.004562387 12 6 0.001559691 -0.000066982 -0.002602336 13 6 0.001559693 0.000066988 -0.002602337 14 8 -0.000569152 -0.000000002 0.000675907 15 8 -0.001491459 -0.000000004 0.002096504 16 1 0.000174175 -0.000022279 -0.000345290 17 1 0.000115238 -0.000045591 -0.000160018 18 1 0.000174175 0.000022280 -0.000345290 19 1 0.000115239 0.000045592 -0.000160018 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562387 RMS 0.001041401 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 = 0.003484347 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.66391 # 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 2.895358 -0.728811 0.448395 2 6 0 1.861915 -1.415841 -0.075110 3 6 0 0.715242 -0.744014 -0.709657 4 6 0 0.715243 0.744016 -0.709655 5 6 0 1.861917 1.415840 -0.075107 6 6 0 2.895359 0.728808 0.448397 7 1 0 3.752684 -1.229529 0.896708 8 1 0 1.839553 -2.505978 -0.063751 9 1 0 1.839556 2.505977 -0.063745 10 1 0 3.752685 1.229524 0.896711 11 16 0 -1.898783 0.000000 0.506412 12 6 0 -0.280389 1.480159 -1.237166 13 6 0 -0.280390 -1.480154 -1.237170 14 8 0 -3.116144 0.000001 -0.200454 15 8 0 -1.406202 -0.000003 1.821896 16 1 0 -0.299916 2.560742 -1.189062 17 1 0 -1.109305 1.082403 -1.807450 18 1 0 -0.299918 -2.560737 -1.189069 19 1 0 -1.109305 -1.082396 -1.807454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346875 0.000000 3 C 2.468648 1.472705 0.000000 4 C 2.874579 2.526358 1.488030 0.000000 5 C 2.437536 2.831681 2.526358 1.472705 0.000000 6 C 1.457619 2.437536 2.874579 2.468648 1.346875 7 H 1.089362 2.134045 3.470185 3.962490 3.393729 8 H 2.129633 1.090426 2.187644 3.499103 3.921898 9 H 3.441055 3.921898 3.499103 2.187644 1.090426 10 H 2.184279 3.393729 3.962490 3.470185 2.134045 11 S 4.849569 4.060249 2.977500 2.977500 4.060250 12 C 4.219720 3.785056 2.493289 1.345903 2.438031 13 C 3.673013 2.438031 1.345903 2.493289 3.785056 14 O 6.090183 5.177006 3.936034 3.936034 5.177007 15 O 4.573958 4.035322 3.385681 3.385682 4.035323 16 H 4.869518 4.661289 3.490242 2.135620 2.687977 17 H 4.940309 4.250926 2.805337 2.156069 3.455481 18 H 4.030761 2.687977 2.135620 3.490242 4.661289 19 H 4.609903 3.455481 2.156069 2.805337 4.250926 6 7 8 9 10 6 C 0.000000 7 H 2.184279 0.000000 8 H 3.441055 2.492363 0.000000 9 H 2.129633 4.305408 5.011955 0.000000 10 H 1.089362 2.459053 4.305408 2.492363 0.000000 11 S 4.849569 5.796822 4.536537 4.536538 5.796823 12 C 3.673013 5.306741 4.664798 2.631233 4.569676 13 C 4.219720 4.569676 2.631233 4.664798 5.306741 14 O 6.090184 7.063732 5.554957 5.554959 7.063732 15 O 4.573958 5.383476 4.513369 4.513372 5.383477 16 H 4.030761 5.927913 5.613849 2.417990 4.748280 17 H 4.609903 6.024652 4.961121 3.709831 5.565346 18 H 4.869518 4.748280 2.417990 5.613849 5.927913 19 H 4.940309 5.565346 3.709831 4.961121 6.024652 11 12 13 14 15 11 S 0.000000 12 C 2.801809 0.000000 13 C 2.801808 2.960312 0.000000 14 O 1.407703 3.362610 3.362609 0.000000 15 O 1.404683 3.579972 3.579970 2.648359 0.000000 16 H 3.462428 1.081830 4.041229 3.932668 4.104528 17 H 2.673729 1.081912 2.753001 2.789522 3.798935 18 H 3.462427 4.041229 1.081830 3.932667 4.104526 19 H 2.673729 2.753001 1.081912 2.789522 3.798934 16 17 18 19 16 H 0.000000 17 H 1.795271 0.000000 18 H 5.121479 3.782852 0.000000 19 H 3.782853 2.164799 1.795271 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831329 0.6602601 0.6332915 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7462419938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.742817820043E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096252 -0.000006878 0.000505918 2 6 0.000269742 -0.000006246 -0.000204476 3 6 0.000675500 -0.000024948 -0.000976721 4 6 0.000675500 0.000024951 -0.000976720 5 6 0.000269742 0.000006246 -0.000204475 6 6 -0.000096251 0.000006877 0.000505917 7 1 -0.000038394 0.000001829 0.000092978 8 1 0.000019569 0.000000040 -0.000015031 9 1 0.000019569 -0.000000040 -0.000015032 10 1 -0.000038393 -0.000001829 0.000092978 11 16 -0.002876063 -0.000000003 0.004055652 12 6 0.001389466 -0.000106905 -0.002329158 13 6 0.001389467 0.000106911 -0.002329157 14 8 -0.000535559 -0.000000001 0.000716950 15 8 -0.001536943 -0.000000004 0.001981359 16 1 0.000146724 -0.000022701 -0.000297339 17 1 0.000107927 -0.000044585 -0.000153151 18 1 0.000146724 0.000022702 -0.000297340 19 1 0.000107926 0.000044585 -0.000153150 ------------------------------------------------------------------- Cartesian Forces: Max 0.004055652 RMS 0.000940707 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 = 0.003157870 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.90817 # 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 2.894684 -0.728854 0.451648 2 6 0 1.863670 -1.415917 -0.076513 3 6 0 0.719594 -0.744072 -0.715885 4 6 0 0.719595 0.744075 -0.715883 5 6 0 1.863672 1.415917 -0.076510 6 6 0 2.894685 0.728851 0.451650 7 1 0 3.749943 -1.229484 0.903965 8 1 0 1.841152 -2.506035 -0.065142 9 1 0 1.841155 2.506034 -0.065136 10 1 0 3.749945 1.229479 0.903967 11 16 0 -1.905213 0.000000 0.515692 12 6 0 -0.271958 1.479426 -1.251476 13 6 0 -0.271959 -1.479421 -1.251481 14 8 0 -3.118696 0.000001 -0.196945 15 8 0 -1.413719 -0.000003 1.831197 16 1 0 -0.289668 2.560187 -1.210240 17 1 0 -1.101603 1.078685 -1.818464 18 1 0 -0.289670 -2.560182 -1.210247 19 1 0 -1.101603 -1.078678 -1.818468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346848 0.000000 3 C 2.468680 1.472781 0.000000 4 C 2.874658 2.526513 1.488147 0.000000 5 C 2.437617 2.831834 2.526513 1.472781 0.000000 6 C 1.457705 2.437617 2.874658 2.468680 1.346848 7 H 1.089353 2.134038 3.470238 3.962556 3.393744 8 H 2.129642 1.090409 2.187663 3.499223 3.922033 9 H 3.441147 3.922033 3.499223 2.187663 1.090409 10 H 2.184292 3.393744 3.962556 3.470238 2.134038 11 S 4.855342 4.069399 2.993332 2.993332 4.069400 12 C 4.219568 3.784767 2.492785 1.345652 2.438338 13 C 3.673095 2.438338 1.345652 2.492785 3.784767 14 O 6.092015 5.181053 3.944036 3.944036 5.181053 15 O 4.582217 4.047894 3.404745 3.404746 4.047896 16 H 4.870294 4.661717 3.490147 2.135712 2.689158 17 H 4.938716 4.248562 2.802657 2.155089 3.455573 18 H 4.031845 2.689158 2.135712 3.490147 4.661717 19 H 4.609351 3.455573 2.155089 2.802657 4.248562 6 7 8 9 10 6 C 0.000000 7 H 2.184292 0.000000 8 H 3.441147 2.492435 0.000000 9 H 2.129642 4.305430 5.012069 0.000000 10 H 1.089353 2.458964 4.305430 2.492435 0.000000 11 S 4.855342 5.800274 4.544538 4.544540 5.800275 12 C 3.673095 5.306582 4.664388 2.631838 4.569914 13 C 4.219568 4.569914 2.631838 4.664388 5.306582 14 O 6.092016 7.064124 5.558569 5.558570 7.064125 15 O 4.582218 5.388394 4.524431 4.524434 5.388395 16 H 4.031845 5.928738 5.614111 2.419629 4.749645 17 H 4.609351 6.023020 4.958242 3.710971 5.565239 18 H 4.870294 4.749645 2.419629 5.614111 5.928738 19 H 4.938716 5.565239 3.710971 4.958242 6.023020 11 12 13 14 15 11 S 0.000000 12 C 2.824731 0.000000 13 C 2.824731 2.958847 0.000000 14 O 1.407264 3.377078 3.377077 0.000000 15 O 1.404322 3.604886 3.604885 2.649586 0.000000 16 H 3.484736 1.081692 4.039858 3.947749 4.131392 17 H 2.694000 1.081841 2.748397 2.803846 3.818509 18 H 3.484735 4.039858 1.081692 3.947747 4.131390 19 H 2.694000 2.748398 1.081841 2.803846 3.818508 16 17 18 19 16 H 0.000000 17 H 1.795556 0.000000 18 H 5.120369 3.777634 0.000000 19 H 3.777634 2.157364 1.795556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708876 0.6571880 0.6321124 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4374335137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_IRC.chk" B after Tr= 0.000348 0.000000 -0.000573 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783590279275E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115589 -0.000007655 0.000497559 2 6 0.000269995 -0.000005277 -0.000233143 3 6 0.000661768 -0.000019711 -0.000957396 4 6 0.000661769 0.000019713 -0.000957398 5 6 0.000269997 0.000005278 -0.000233145 6 6 -0.000115590 0.000007654 0.000497561 7 1 -0.000040745 0.000001979 0.000091345 8 1 0.000021453 -0.000000033 -0.000021265 9 1 0.000021453 0.000000034 -0.000021265 10 1 -0.000040745 -0.000001979 0.000091346 11 16 -0.002468458 -0.000000004 0.003607724 12 6 0.001242031 -0.000121373 -0.002082300 13 6 0.001242032 0.000121378 -0.002082301 14 8 -0.000502431 -0.000000001 0.000737149 15 8 -0.001557465 -0.000000003 0.001866766 16 1 0.000125032 -0.000021246 -0.000256080 17 1 0.000100231 -0.000041108 -0.000144538 18 1 0.000125031 0.000021246 -0.000256079 19 1 0.000100232 0.000041108 -0.000144539 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607724 RMS 0.000851612 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 = 0.002902166 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.15243 # 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 2.893839 -0.728892 0.455139 2 6 0 1.865567 -1.416001 -0.078238 3 6 0 0.724221 -0.744115 -0.722546 4 6 0 0.724222 0.744118 -0.722544 5 6 0 1.865569 1.416001 -0.078234 6 6 0 2.893840 0.728889 0.455141 7 1 0 3.746841 -1.229441 0.911769 8 1 0 1.843037 -2.506105 -0.067144 9 1 0 1.843040 2.506105 -0.067138 10 1 0 3.746843 1.229436 0.911772 11 16 0 -1.911267 0.000000 0.524746 12 6 0 -0.263679 1.478587 -1.265501 13 6 0 -0.263680 -1.478582 -1.265505 14 8 0 -3.121307 0.000001 -0.193036 15 8 0 -1.422003 -0.000003 1.840793 16 1 0 -0.280021 2.559452 -1.230261 17 1 0 -1.093738 1.075042 -1.829776 18 1 0 -0.280023 -2.559448 -1.230268 19 1 0 -1.093738 -1.075035 -1.829780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.468687 1.472832 0.000000 4 C 2.874705 2.526641 1.488233 0.000000 5 C 2.437702 2.832002 2.526641 1.472832 0.000000 6 C 1.457781 2.437702 2.874705 2.468687 1.346830 7 H 1.089345 2.134036 3.470268 3.962592 3.393767 8 H 2.129660 1.090393 2.187672 3.499321 3.922187 9 H 3.441243 3.922187 3.499321 2.187672 1.090393 10 H 2.184302 3.393767 3.962592 3.470268 2.134036 11 S 4.860573 4.078373 3.009193 3.009193 4.078374 12 C 4.219417 3.784432 2.492218 1.345435 2.438692 13 C 3.673225 2.438692 1.345435 2.492218 3.784432 14 O 6.093718 5.185283 3.952490 3.952491 5.185284 15 O 4.591057 4.061508 3.425009 3.425009 4.061509 16 H 4.871054 4.662075 3.489962 2.135819 2.690391 17 H 4.937184 4.246254 2.800048 2.154171 3.455669 18 H 4.032981 2.690391 2.135819 3.489962 4.662075 19 H 4.608844 3.455669 2.154171 2.800048 4.246254 6 7 8 9 10 6 C 0.000000 7 H 2.184302 0.000000 8 H 3.441243 2.492511 0.000000 9 H 2.129660 4.305464 5.012210 0.000000 10 H 1.089345 2.458877 4.305464 2.492511 0.000000 11 S 4.860573 5.803059 4.552548 4.552550 5.803060 12 C 3.673225 5.306429 4.663913 2.632514 4.570216 13 C 4.219417 4.570216 2.632514 4.663913 5.306429 14 O 6.093718 7.064247 5.562476 5.562477 7.064248 15 O 4.591058 5.393658 4.536657 4.536660 5.393659 16 H 4.032981 5.929555 5.614276 2.421382 4.751092 17 H 4.608844 6.021455 4.955415 3.712075 5.565172 18 H 4.871054 4.751092 2.421382 5.614276 5.929555 19 H 4.937184 5.565172 3.712075 4.955415 6.021455 11 12 13 14 15 11 S 0.000000 12 C 2.847060 0.000000 13 C 2.847059 2.957169 0.000000 14 O 1.406915 3.391524 3.391524 0.000000 15 O 1.404050 3.630014 3.630013 2.650301 0.000000 16 H 3.505968 1.081563 4.038222 3.962264 4.157681 17 H 2.714378 1.081782 2.743792 2.818806 3.838822 18 H 3.505967 4.038221 1.081563 3.962263 4.157679 19 H 2.714378 2.743792 1.081782 2.818806 3.838822 16 17 18 19 16 H 0.000000 17 H 1.795836 0.000000 18 H 5.118900 3.772407 0.000000 19 H 3.772407 2.150077 1.795836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587469 0.6541146 0.6309322 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1283565036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_IRC.chk" B after Tr= 0.000337 0.000000 -0.000556 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820790008373E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.07D-08 Max=4.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130841 -0.000008566 0.000482757 2 6 0.000268073 -0.000003098 -0.000254063 3 6 0.000639826 -0.000015693 -0.000927746 4 6 0.000639825 0.000015695 -0.000927742 5 6 0.000268072 0.000003099 -0.000254059 6 6 -0.000130839 0.000008565 0.000482754 7 1 -0.000042433 0.000002110 0.000088495 8 1 0.000022985 0.000000048 -0.000026206 9 1 0.000022986 -0.000000048 -0.000026207 10 1 -0.000042432 -0.000002110 0.000088494 11 16 -0.002121631 -0.000000001 0.003217996 12 6 0.001115051 -0.000119502 -0.001862343 13 6 0.001115051 0.000119507 -0.001862341 14 8 -0.000469000 -0.000000002 0.000738716 15 8 -0.001555872 -0.000000004 0.001753886 16 1 0.000107982 -0.000018789 -0.000220998 17 1 0.000092607 -0.000036271 -0.000135198 18 1 0.000107984 0.000018789 -0.000221000 19 1 0.000092606 0.000036271 -0.000135196 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217996 RMS 0.000773293 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 = 0.002746533 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.39671 # 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 2.892832 -0.728926 0.458826 2 6 0 1.867595 -1.416086 -0.080265 3 6 0 0.729071 -0.744147 -0.729574 4 6 0 0.729071 0.744149 -0.729572 5 6 0 1.867597 1.416085 -0.080261 6 6 0 2.892832 0.728923 0.458828 7 1 0 3.743405 -1.229400 0.920031 8 1 0 1.845202 -2.506183 -0.069728 9 1 0 1.845205 2.506183 -0.069722 10 1 0 3.743407 1.229395 0.920034 11 16 0 -1.916970 0.000000 0.533588 12 6 0 -0.255532 1.477724 -1.279224 13 6 0 -0.255533 -1.477720 -1.279229 14 8 0 -3.123956 0.000001 -0.188797 15 8 0 -1.430988 -0.000003 1.850647 16 1 0 -0.270837 2.558642 -1.249192 17 1 0 -1.085767 1.071594 -1.841287 18 1 0 -0.270839 -2.558638 -1.249199 19 1 0 -1.085767 -1.071587 -1.841290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346818 0.000000 3 C 2.468681 1.472869 0.000000 4 C 2.874734 2.526747 1.488297 0.000000 5 C 2.437785 2.832171 2.526747 1.472869 0.000000 6 C 1.457849 2.437785 2.874734 2.468681 1.346818 7 H 1.089339 2.134035 3.470285 3.962612 3.393794 8 H 2.129681 1.090379 2.187674 3.499401 3.922347 9 H 3.441339 3.922347 3.499401 2.187674 1.090379 10 H 2.184310 3.393794 3.962612 3.470285 2.134035 11 S 4.865297 4.087181 3.025040 3.025040 4.087182 12 C 4.219279 3.784086 2.491640 1.345248 2.439054 13 C 3.673381 2.439054 1.345248 2.491640 3.784086 14 O 6.095284 5.189669 3.961315 3.961315 5.189670 15 O 4.600425 4.076072 3.446323 3.446324 4.076074 16 H 4.871779 4.662376 3.489733 2.135932 2.691604 17 H 4.935751 4.244066 2.797581 2.153316 3.455755 18 H 4.034106 2.691604 2.135932 3.489733 4.662376 19 H 4.608384 3.455755 2.153316 2.797581 4.244066 6 7 8 9 10 6 C 0.000000 7 H 2.184310 0.000000 8 H 3.441339 2.492584 0.000000 9 H 2.129681 4.305503 5.012366 0.000000 10 H 1.089339 2.458795 4.305503 2.492584 0.000000 11 S 4.865297 5.805223 4.560579 4.560581 5.805223 12 C 3.673381 5.306293 4.663420 2.633195 4.570548 13 C 4.219279 4.570548 2.633195 4.663420 5.306293 14 O 6.095284 7.064105 5.566657 5.566659 7.064106 15 O 4.600426 5.399242 4.549967 4.549970 5.399243 16 H 4.034106 5.930340 5.614376 2.423125 4.752535 17 H 4.608384 6.019996 4.952726 3.713096 5.565133 18 H 4.871779 4.752535 2.423125 5.614376 5.930340 19 H 4.935751 5.565133 3.713096 4.952726 6.019996 11 12 13 14 15 11 S 0.000000 12 C 2.868856 0.000000 13 C 2.868856 2.955444 0.000000 14 O 1.406647 3.405959 3.405959 0.000000 15 O 1.403859 3.655334 3.655333 2.650560 0.000000 16 H 3.526289 1.081443 4.036502 3.976352 4.183493 17 H 2.734821 1.081733 2.739379 2.834299 3.859776 18 H 3.526287 4.036502 1.081443 3.976350 4.183491 19 H 2.734821 2.739379 1.081733 2.834299 3.859776 16 17 18 19 16 H 0.000000 17 H 1.796107 0.000000 18 H 5.117280 3.767394 0.000000 19 H 3.767394 2.143182 1.796107 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7467088 0.6510482 0.6297475 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8191536533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.854818055217E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141523 -0.000009504 0.000461971 2 6 0.000263733 -0.000000320 -0.000266692 3 6 0.000612326 -0.000012614 -0.000890014 4 6 0.000612328 0.000012616 -0.000890019 5 6 0.000263735 0.000000322 -0.000266696 6 6 -0.000141525 0.000009503 0.000461975 7 1 -0.000043380 0.000002219 0.000084566 8 1 0.000024027 0.000000249 -0.000029678 9 1 0.000024027 -0.000000249 -0.000029677 10 1 -0.000043380 -0.000002219 0.000084567 11 16 -0.001831744 -0.000000001 0.002883349 12 6 0.001005941 -0.000108667 -0.001668584 13 6 0.001005942 0.000108671 -0.001668586 14 8 -0.000434871 -0.000000001 0.000724285 15 8 -0.001535460 -0.000000004 0.001643847 16 1 0.000094532 -0.000015974 -0.000191458 17 1 0.000085379 -0.000030987 -0.000125848 18 1 0.000094530 0.000015974 -0.000191456 19 1 0.000085381 0.000030987 -0.000125850 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883349 RMS 0.000704648 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 = 0.002713070 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.64099 # 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 2.891681 -0.728956 0.462658 2 6 0 1.869737 -1.416166 -0.082560 3 6 0 0.734096 -0.744171 -0.736901 4 6 0 0.734097 0.744173 -0.736899 5 6 0 1.869738 1.416165 -0.082557 6 6 0 2.891682 0.728953 0.462660 7 1 0 3.739678 -1.229363 0.928644 8 1 0 1.847622 -2.506264 -0.072828 9 1 0 1.847624 2.506263 -0.072822 10 1 0 3.739680 1.229358 0.928647 11 16 0 -1.922362 0.000000 0.542243 12 6 0 -0.247492 1.476893 -1.292650 13 6 0 -0.247494 -1.476889 -1.292655 14 8 0 -3.126618 0.000001 -0.184305 15 8 0 -1.440601 -0.000003 1.860721 16 1 0 -0.262001 2.557828 -1.267125 17 1 0 -1.077723 1.068415 -1.852933 18 1 0 -0.262003 -2.557823 -1.267133 19 1 0 -1.077724 -1.068408 -1.852937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346808 0.000000 3 C 2.468673 1.472895 0.000000 4 C 2.874755 2.526837 1.488344 0.000000 5 C 2.437862 2.832331 2.526837 1.472895 0.000000 6 C 1.457908 2.437862 2.874755 2.468673 1.346808 7 H 1.089334 2.134036 3.470299 3.962625 3.393821 8 H 2.129702 1.090366 2.187670 3.499467 3.922504 9 H 3.441429 3.922504 3.499467 2.187670 1.090366 10 H 2.184317 3.393821 3.962625 3.470299 2.134036 11 S 4.869571 4.095842 3.040851 3.040851 4.095843 12 C 4.219157 3.783751 2.491084 1.345086 2.439402 13 C 3.673547 2.439402 1.345086 2.491084 3.783751 14 O 6.096709 5.194174 3.970424 3.970425 5.194175 15 O 4.610273 4.091478 3.468535 3.468536 4.091480 16 H 4.872454 4.662631 3.489490 2.136046 2.692751 17 H 4.934437 4.242037 2.795297 2.152523 3.455820 18 H 4.035178 2.692751 2.136046 3.489490 4.662631 19 H 4.607969 3.455820 2.152523 2.795297 4.242037 6 7 8 9 10 6 C 0.000000 7 H 2.184317 0.000000 8 H 3.441429 2.492649 0.000000 9 H 2.129702 4.305544 5.012527 0.000000 10 H 1.089334 2.458722 4.305544 2.492649 0.000000 11 S 4.869572 5.806836 4.568637 4.568639 5.806836 12 C 3.673547 5.306176 4.662940 2.633837 4.570883 13 C 4.219157 4.570883 2.633837 4.662940 5.306176 14 O 6.096709 7.063711 5.571072 5.571074 7.063712 15 O 4.610274 5.405126 4.564248 4.564251 5.405127 16 H 4.035178 5.931076 5.614435 2.424776 4.753914 17 H 4.607969 6.018663 4.950226 3.714009 5.565111 18 H 4.872454 4.753914 2.424776 5.614435 5.931076 19 H 4.934437 5.565111 3.714009 4.950226 6.018663 11 12 13 14 15 11 S 0.000000 12 C 2.890197 0.000000 13 C 2.890196 2.953782 0.000000 14 O 1.406450 3.420381 3.420380 0.000000 15 O 1.403738 3.680826 3.680825 2.650431 0.000000 16 H 3.545856 1.081333 4.034823 3.990114 4.208922 17 H 2.755321 1.081690 2.735281 2.850228 3.881292 18 H 3.545855 4.034823 1.081333 3.990112 4.208920 19 H 2.755321 2.735281 1.081690 2.850228 3.881291 16 17 18 19 16 H 0.000000 17 H 1.796364 0.000000 18 H 5.115651 3.762733 0.000000 19 H 3.762733 2.136823 1.796364 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347767 0.6479942 0.6285552 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5100428764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.886025973676E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147561 -0.000010381 0.000436132 2 6 0.000256984 0.000002552 -0.000271383 3 6 0.000581435 -0.000010281 -0.000846445 4 6 0.000581434 0.000010284 -0.000846441 5 6 0.000256982 -0.000002552 -0.000271378 6 6 -0.000147558 0.000010380 0.000436127 7 1 -0.000043568 0.000002302 0.000079764 8 1 0.000024516 0.000000520 -0.000031679 9 1 0.000024517 -0.000000520 -0.000031679 10 1 -0.000043567 -0.000002303 0.000079763 11 16 -0.001593407 -0.000000002 0.002598934 12 6 0.000912210 -0.000094136 -0.001499386 13 6 0.000912209 0.000094140 -0.001499383 14 8 -0.000399980 -0.000000002 0.000696764 15 8 -0.001499774 -0.000000003 0.001537707 16 1 0.000083800 -0.000013224 -0.000166758 17 1 0.000078763 -0.000025879 -0.000116952 18 1 0.000083802 0.000013224 -0.000166760 19 1 0.000078761 0.000025879 -0.000116949 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598934 RMS 0.000644473 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 = 0.002804512 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 4.88528 # 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 2.890412 -0.728982 0.466581 2 6 0 1.871973 -1.416239 -0.085079 3 6 0 0.739258 -0.744189 -0.744460 4 6 0 0.739258 0.744191 -0.744458 5 6 0 1.871974 1.416238 -0.085076 6 6 0 2.890413 0.728979 0.466582 7 1 0 3.735712 -1.229331 0.937493 8 1 0 1.850259 -2.506342 -0.076353 9 1 0 1.850262 2.506342 -0.076347 10 1 0 3.735714 1.229326 0.937496 11 16 0 -1.927495 0.000000 0.550746 12 6 0 -0.239538 1.476126 -1.305798 13 6 0 -0.239539 -1.476121 -1.305802 14 8 0 -3.129264 0.000001 -0.179642 15 8 0 -1.450760 -0.000003 1.870983 16 1 0 -0.253422 2.557052 -1.284173 17 1 0 -1.069619 1.065535 -1.864682 18 1 0 -0.253424 -2.557048 -1.284180 19 1 0 -1.069620 -1.065528 -1.864686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346800 0.000000 3 C 2.468667 1.472915 0.000000 4 C 2.874772 2.526911 1.488380 0.000000 5 C 2.437931 2.832477 2.526911 1.472915 0.000000 6 C 1.457960 2.437931 2.874772 2.468667 1.346800 7 H 1.089330 2.134037 3.470312 3.962636 3.393847 8 H 2.129720 1.090355 2.187664 3.499522 3.922650 9 H 3.441511 3.922650 3.499522 2.187664 1.090355 10 H 2.184322 3.393847 3.962636 3.470312 2.134037 11 S 4.873471 4.104383 3.056623 3.056624 4.104384 12 C 4.219053 3.783438 2.490570 1.344944 2.439720 13 C 3.673711 2.439720 1.344944 2.490570 3.783438 14 O 6.097993 5.198755 3.979736 3.979737 5.198755 15 O 4.620555 4.107610 3.491494 3.491495 4.107611 16 H 4.873074 4.662850 3.489255 2.136158 2.693808 17 H 4.933247 4.240183 2.793212 2.151791 3.455860 18 H 4.036173 2.693808 2.136158 3.489255 4.662850 19 H 4.607594 3.455860 2.151791 2.793212 4.240183 6 7 8 9 10 6 C 0.000000 7 H 2.184322 0.000000 8 H 3.441511 2.492705 0.000000 9 H 2.129720 4.305583 5.012684 0.000000 10 H 1.089330 2.458656 4.305583 2.492705 0.000000 11 S 4.873472 5.807989 4.576726 4.576728 5.807990 12 C 3.673711 5.306078 4.662492 2.634418 4.571204 13 C 4.219053 4.571204 2.634418 4.662492 5.306078 14 O 6.097994 7.063084 5.575668 5.575670 7.063084 15 O 4.620556 5.411298 4.579365 4.579367 5.411300 16 H 4.036173 5.931752 5.614469 2.426293 4.755194 17 H 4.607594 6.017458 4.947940 3.714804 5.565093 18 H 4.873074 4.755194 2.426293 5.614469 5.931752 19 H 4.933247 5.565093 3.714804 4.947940 6.017458 11 12 13 14 15 11 S 0.000000 12 C 2.911168 0.000000 13 C 2.911168 2.952247 0.000000 14 O 1.406313 3.434776 3.434776 0.000000 15 O 1.403674 3.706474 3.706473 2.649988 0.000000 16 H 3.564823 1.081232 4.033255 4.003620 4.234048 17 H 2.775898 1.081652 2.731555 2.866507 3.903311 18 H 3.564822 4.033255 1.081232 4.003618 4.234046 19 H 2.775898 2.731555 1.081652 2.866507 3.903310 16 17 18 19 16 H 0.000000 17 H 1.796606 0.000000 18 H 5.114100 3.758492 0.000000 19 H 3.758492 2.131062 1.796606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229559 0.6449549 0.6273526 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2012540416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.914718391010E-02 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149196 -0.000011102 0.000406447 2 6 0.000248012 0.000005179 -0.000269143 3 6 0.000548823 -0.000008543 -0.000799086 4 6 0.000548825 0.000008545 -0.000799091 5 6 0.000248015 -0.000005178 -0.000269149 6 6 -0.000149198 0.000011101 0.000406452 7 1 -0.000043031 0.000002357 0.000074329 8 1 0.000024463 0.000000809 -0.000032356 9 1 0.000024463 -0.000000809 -0.000032356 10 1 -0.000043032 -0.000002358 0.000074331 11 16 -0.001400291 -0.000000001 0.002358886 12 6 0.000831596 -0.000079177 -0.001352472 13 6 0.000831596 0.000079180 -0.001352474 14 8 -0.000364586 -0.000000001 0.000659153 15 8 -0.001452402 -0.000000004 0.001436435 16 1 0.000075123 -0.000010769 -0.000146209 17 1 0.000072848 -0.000021298 -0.000108745 18 1 0.000075121 0.000010769 -0.000146206 19 1 0.000072851 0.000021299 -0.000108747 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358886 RMS 0.000591603 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 = 0.002996420 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.12958 # 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 2.889053 -0.729004 0.470536 2 6 0 1.874282 -1.416303 -0.087772 3 6 0 0.744521 -0.744203 -0.752186 4 6 0 0.744521 0.744205 -0.752184 5 6 0 1.874284 1.416302 -0.087769 6 6 0 2.889054 0.729001 0.470538 7 1 0 3.731567 -1.229302 0.946463 8 1 0 1.853069 -2.506415 -0.080200 9 1 0 1.853072 2.506415 -0.080194 10 1 0 3.731568 1.229297 0.946466 11 16 0 -1.932424 0.000000 0.559141 12 6 0 -0.231645 1.475436 -1.318696 13 6 0 -0.231646 -1.475431 -1.318701 14 8 0 -3.131867 0.000001 -0.174889 15 8 0 -1.461391 -0.000003 1.881402 16 1 0 -0.245025 2.556338 -1.300454 17 1 0 -1.061453 1.062954 -1.876527 18 1 0 -0.245027 -2.556333 -1.300461 19 1 0 -1.061453 -1.062947 -1.876531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346792 0.000000 3 C 2.468664 1.472931 0.000000 4 C 2.874789 2.526974 1.488408 0.000000 5 C 2.437992 2.832605 2.526974 1.472931 0.000000 6 C 1.458006 2.437992 2.874789 2.468664 1.346792 7 H 1.089327 2.134038 3.470327 3.962647 3.393870 8 H 2.129733 1.090345 2.187656 3.499568 3.922783 9 H 3.441584 3.922783 3.499568 2.187656 1.090345 10 H 2.184327 3.393870 3.962647 3.470327 2.134038 11 S 4.877083 4.112836 3.072369 3.072369 4.112837 12 C 4.218965 3.783154 2.490106 1.344818 2.440003 13 C 3.673866 2.440003 1.344818 2.490106 3.783154 14 O 6.099140 5.203368 3.989172 3.989173 5.203369 15 O 4.631237 4.124351 3.515063 3.515064 4.124352 16 H 4.873636 4.663039 3.489036 2.136265 2.694764 17 H 4.932172 4.238502 2.791325 2.151113 3.455873 18 H 4.037081 2.694764 2.136265 3.489036 4.663039 19 H 4.607249 3.455873 2.151113 2.791325 4.238502 6 7 8 9 10 6 C 0.000000 7 H 2.184327 0.000000 8 H 3.441584 2.492751 0.000000 9 H 2.129733 4.305618 5.012830 0.000000 10 H 1.089327 2.458599 4.305618 2.492751 0.000000 11 S 4.877083 5.808785 4.584848 4.584849 5.808786 12 C 3.673866 5.305997 4.662086 2.634929 4.571499 13 C 4.218965 4.571499 2.634929 4.662086 5.305996 14 O 6.099140 7.062247 5.580383 5.580385 7.062248 15 O 4.631237 5.417757 4.595175 4.595177 5.417759 16 H 4.037081 5.932367 5.614489 2.427661 4.756362 17 H 4.607249 6.016373 4.945869 3.715487 5.565070 18 H 4.873636 4.756362 2.427661 5.614489 5.932367 19 H 4.932172 5.565070 3.715487 4.945869 6.016373 11 12 13 14 15 11 S 0.000000 12 C 2.931865 0.000000 13 C 2.931864 2.950866 0.000000 14 O 1.406224 3.449129 3.449128 0.000000 15 O 1.403654 3.732268 3.732267 2.649306 0.000000 16 H 3.583333 1.081139 4.031832 4.016916 4.258948 17 H 2.796595 1.081617 2.728213 2.883064 3.925794 18 H 3.583332 4.031832 1.081139 4.016914 4.258945 19 H 2.796595 2.728213 1.081617 2.883064 3.925794 16 17 18 19 16 H 0.000000 17 H 1.796834 0.000000 18 H 5.112672 3.754683 0.000000 19 H 3.754683 2.125901 1.796834 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112519 0.6419300 0.6261369 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8929797495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_IRC.chk" B after Tr= 0.000314 0.000000 -0.000503 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941159121612E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146951 -0.000011595 0.000374292 2 6 0.000237197 0.000007366 -0.000261418 3 6 0.000515741 -0.000007280 -0.000749819 4 6 0.000515739 0.000007283 -0.000749814 5 6 0.000237195 -0.000007366 -0.000261412 6 6 -0.000146948 0.000011594 0.000374287 7 1 -0.000041856 0.000002381 0.000068522 8 1 0.000023927 0.000001074 -0.000031944 9 1 0.000023927 -0.000001074 -0.000031945 10 1 -0.000041855 -0.000002381 0.000068520 11 16 -0.001245656 -0.000000002 0.002156919 12 6 0.000762126 -0.000065506 -0.001225276 13 6 0.000762124 0.000065510 -0.001225272 14 8 -0.000329167 -0.000000003 0.000614448 15 8 -0.001396860 -0.000000002 0.001340847 16 1 0.000068000 -0.000008699 -0.000129136 17 1 0.000067658 -0.000017384 -0.000101332 18 1 0.000068002 0.000008699 -0.000129139 19 1 0.000067656 0.000017384 -0.000101328 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156919 RMS 0.000545000 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 = 0.003247591 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.37388 # 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 2.887636 -0.729024 0.474472 2 6 0 1.876645 -1.416359 -0.090591 3 6 0 0.749858 -0.744214 -0.760023 4 6 0 0.749858 0.744216 -0.760021 5 6 0 1.876646 1.416358 -0.090588 6 6 0 2.887637 0.729021 0.474474 7 1 0 3.727300 -1.229276 0.955446 8 1 0 1.856004 -2.506482 -0.084264 9 1 0 1.856007 2.506481 -0.084258 10 1 0 3.727302 1.229271 0.955449 11 16 0 -1.937208 0.000000 0.567471 12 6 0 -0.223791 1.474825 -1.331381 13 6 0 -0.223792 -1.474820 -1.331385 14 8 0 -3.134398 0.000001 -0.170124 15 8 0 -1.472423 -0.000003 1.891956 16 1 0 -0.236752 2.555693 -1.316086 17 1 0 -1.053209 1.060654 -1.888475 18 1 0 -0.236754 -2.555688 -1.316093 19 1 0 -1.053210 -1.060647 -1.888478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.468665 1.472945 0.000000 4 C 2.874805 2.527027 1.488430 0.000000 5 C 2.438044 2.832717 2.527027 1.472945 0.000000 6 C 1.458045 2.438044 2.874805 2.468665 1.346785 7 H 1.089323 2.134038 3.470344 3.962658 3.393890 8 H 2.129743 1.090337 2.187647 3.499606 3.922899 9 H 3.441647 3.922899 3.499606 2.187647 1.090337 10 H 2.184330 3.393890 3.962658 3.470344 2.134038 11 S 4.880496 4.121236 3.088108 3.088109 4.121237 12 C 4.218890 3.782900 2.489693 1.344706 2.440250 13 C 3.674006 2.440250 1.344706 2.489693 3.782900 14 O 6.100154 5.207970 3.998660 3.998660 5.207971 15 O 4.642289 4.141595 3.539120 3.539121 4.141597 16 H 4.874143 4.663205 3.488838 2.136366 2.695623 17 H 4.931199 4.236983 2.789624 2.150487 3.455861 18 H 4.037901 2.695623 2.136366 3.488838 4.663205 19 H 4.606927 3.455861 2.150487 2.789624 4.236983 6 7 8 9 10 6 C 0.000000 7 H 2.184330 0.000000 8 H 3.441647 2.492789 0.000000 9 H 2.129743 4.305648 5.012963 0.000000 10 H 1.089323 2.458548 4.305648 2.492789 0.000000 11 S 4.880496 5.809328 4.593002 4.593003 5.809329 12 C 3.674006 5.305927 4.661722 2.635373 4.571763 13 C 4.218890 4.571763 2.635373 4.661722 5.305927 14 O 6.100155 7.061228 5.585154 5.585156 7.061229 15 O 4.642289 5.424507 4.611540 4.611543 5.424509 16 H 4.037901 5.932922 5.614502 2.428881 4.757414 17 H 4.606927 6.015392 4.944002 3.716067 5.565035 18 H 4.874143 4.757414 2.428881 5.614502 5.932922 19 H 4.931199 5.565035 3.716067 4.944002 6.015392 11 12 13 14 15 11 S 0.000000 12 C 2.952379 0.000000 13 C 2.952379 2.949645 0.000000 14 O 1.406170 3.463417 3.463417 0.000000 15 O 1.403668 3.758204 3.758203 2.648459 0.000000 16 H 3.601514 1.081054 4.030563 4.030030 4.283690 17 H 2.817465 1.081585 2.725236 2.899838 3.948720 18 H 3.601513 4.030563 1.081054 4.030029 4.283688 19 H 2.817465 2.725236 1.081585 2.899838 3.948719 16 17 18 19 16 H 0.000000 17 H 1.797046 0.000000 18 H 5.111382 3.751287 0.000000 19 H 3.751287 2.121301 1.797046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996693 0.6389178 0.6249055 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5853535652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.965578908819E-02 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141515 -0.000011831 0.000341000 2 6 0.000225036 0.000009046 -0.000249764 3 6 0.000483098 -0.000006397 -0.000700237 4 6 0.000483103 0.000006398 -0.000700247 5 6 0.000225042 -0.000009044 -0.000249775 6 6 -0.000141520 0.000011830 0.000341011 7 1 -0.000040152 0.000002373 0.000062570 8 1 0.000023005 0.000001285 -0.000030717 9 1 0.000023005 -0.000001284 -0.000030717 10 1 -0.000040154 -0.000002373 0.000062574 11 16 -0.001122830 -0.000000002 0.001986833 12 6 0.000702097 -0.000053804 -0.001115164 13 6 0.000702099 0.000053806 -0.001115168 14 8 -0.000294322 0.000000001 0.000565509 15 8 -0.001336442 -0.000000005 0.001251557 16 1 0.000062084 -0.000007015 -0.000114941 17 1 0.000063140 -0.000014134 -0.000094692 18 1 0.000062081 0.000007016 -0.000114936 19 1 0.000063144 0.000014134 -0.000094697 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986833 RMS 0.000503796 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 = 0.003516303 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 5.61819 # 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 2.886191 -0.729042 0.478341 2 6 0 1.879043 -1.416406 -0.093491 3 6 0 0.755245 -0.744222 -0.767919 4 6 0 0.755246 0.744224 -0.767917 5 6 0 1.879044 1.416405 -0.093488 6 6 0 2.886191 0.729039 0.478343 7 1 0 3.722972 -1.229254 0.964347 8 1 0 1.859019 -2.506540 -0.088448 9 1 0 1.859022 2.506539 -0.088442 10 1 0 3.722973 1.229249 0.964350 11 16 0 -1.941901 0.000000 0.575778 12 6 0 -0.215954 1.474290 -1.343885 13 6 0 -0.215955 -1.474285 -1.343890 14 8 0 -3.136834 0.000001 -0.165414 15 8 0 -1.483795 -0.000003 1.902626 16 1 0 -0.228557 2.555117 -1.331177 17 1 0 -1.044872 1.058609 -1.900540 18 1 0 -0.228559 -2.555113 -1.331184 19 1 0 -1.044872 -1.058602 -1.900543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346777 0.000000 3 C 2.468668 1.472958 0.000000 4 C 2.874821 2.527072 1.488446 0.000000 5 C 2.438088 2.832811 2.527072 1.472958 0.000000 6 C 1.458080 2.438088 2.874821 2.468668 1.346777 7 H 1.089319 2.134039 3.470360 3.962670 3.393906 8 H 2.129749 1.090330 2.187639 3.499637 3.922999 9 H 3.441701 3.922999 3.499637 2.187639 1.090330 10 H 2.184333 3.393906 3.962670 3.470360 2.134039 11 S 4.883796 4.129617 3.103867 3.103867 4.129618 12 C 4.218824 3.782673 2.489329 1.344606 2.440463 13 C 3.674128 2.440463 1.344606 2.489329 3.782673 14 O 6.101045 5.212524 4.008137 4.008138 5.212524 15 O 4.653692 4.159249 3.563562 3.563562 4.159251 16 H 4.874598 4.663351 3.488662 2.136461 2.696391 17 H 4.930316 4.235611 2.788090 2.149906 3.455827 18 H 4.038636 2.696391 2.136461 3.488662 4.663351 19 H 4.606621 3.455827 2.149906 2.788090 4.235611 6 7 8 9 10 6 C 0.000000 7 H 2.184333 0.000000 8 H 3.441701 2.492821 0.000000 9 H 2.129749 4.305674 5.013079 0.000000 10 H 1.089319 2.458503 4.305674 2.492821 0.000000 11 S 4.883797 5.809719 4.601188 4.601190 5.809720 12 C 3.674128 5.305866 4.661399 2.635754 4.571995 13 C 4.218824 4.571995 2.635754 4.661399 5.305866 14 O 6.101045 7.060054 5.589921 5.589923 7.060055 15 O 4.653693 5.431560 4.628337 4.628340 5.431561 16 H 4.038636 5.933420 5.614510 2.429966 4.758356 17 H 4.606621 6.014501 4.942322 3.716557 5.564985 18 H 4.874598 4.758357 2.429966 5.614510 5.933420 19 H 4.930316 5.564985 3.716557 4.942321 6.014501 11 12 13 14 15 11 S 0.000000 12 C 2.972799 0.000000 13 C 2.972799 2.948575 0.000000 14 O 1.406140 3.477624 3.477623 0.000000 15 O 1.403704 3.784283 3.784281 2.647513 0.000000 16 H 3.619483 1.080976 4.029443 4.042982 4.308334 17 H 2.838568 1.081555 2.722593 2.916782 3.972075 18 H 3.619482 4.029443 1.080976 4.042980 4.308332 19 H 2.838568 2.722593 1.081555 2.916782 3.972075 16 17 18 19 16 H 0.000000 17 H 1.797243 0.000000 18 H 5.110230 3.748268 0.000000 19 H 3.748268 2.117210 1.797243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882120 0.6359152 0.6236554 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2784548911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_IRC.chk" B after Tr= 0.000314 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988182922111E-02 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133642 -0.000011786 0.000307790 2 6 0.000212044 0.000010224 -0.000235669 3 6 0.000451627 -0.000005787 -0.000651746 4 6 0.000451620 0.000005790 -0.000651730 5 6 0.000212037 -0.000010224 -0.000235653 6 6 -0.000133633 0.000011786 0.000307773 7 1 -0.000038065 0.000002335 0.000056706 8 1 0.000021812 0.000001427 -0.000028946 9 1 0.000021812 -0.000001427 -0.000028947 10 1 -0.000038062 -0.000002335 0.000056701 11 16 -0.001025535 -0.000000001 0.001842878 12 6 0.000650044 -0.000044150 -0.001019669 13 6 0.000650040 0.000044154 -0.001019661 14 8 -0.000260711 -0.000000005 0.000514926 15 8 -0.001274087 0.000000001 0.001168993 16 1 0.000057107 -0.000005672 -0.000103081 17 1 0.000059244 -0.000011480 -0.000088793 18 1 0.000057112 0.000005672 -0.000103089 19 1 0.000059238 0.000011480 -0.000088784 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842878 RMS 0.000467287 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 = 0.003770514 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 5.86250 # 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 2.884745 -0.729057 0.482103 2 6 0 1.881460 -1.416445 -0.096434 3 6 0 0.760665 -0.744228 -0.775835 4 6 0 0.760666 0.744230 -0.775833 5 6 0 1.881461 1.416445 -0.096430 6 6 0 2.884746 0.729054 0.482104 7 1 0 3.718633 -1.229234 0.973083 8 1 0 1.862072 -2.506589 -0.092670 9 1 0 1.862075 2.506589 -0.092664 10 1 0 3.718635 1.229229 0.973086 11 16 0 -1.946553 0.000000 0.584099 12 6 0 -0.208116 1.473824 -1.356241 13 6 0 -0.208117 -1.473819 -1.356245 14 8 0 -3.139154 0.000001 -0.160816 15 8 0 -1.495457 -0.000003 1.913397 16 1 0 -0.220403 2.554607 -1.345819 17 1 0 -1.036422 1.056790 -1.912739 18 1 0 -0.220405 -2.554602 -1.345826 19 1 0 -1.036423 -1.056783 -1.912743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346769 0.000000 3 C 2.468674 1.472970 0.000000 4 C 2.874837 2.527109 1.488458 0.000000 5 C 2.438126 2.832890 2.527109 1.472970 0.000000 6 C 1.458111 2.438126 2.874837 2.468674 1.346769 7 H 1.089315 2.134038 3.470377 3.962680 3.393917 8 H 2.129752 1.090323 2.187631 3.499662 3.923084 9 H 3.441746 3.923084 3.499662 2.187631 1.090323 10 H 2.184335 3.393917 3.962680 3.470377 2.134038 11 S 4.887062 4.138010 3.119668 3.119668 4.138011 12 C 4.218766 3.782473 2.489009 1.344515 2.440645 13 C 3.674234 2.440645 1.344515 2.489009 3.782473 14 O 6.101822 5.216994 4.017551 4.017551 5.216995 15 O 4.665437 4.177236 3.588304 3.588305 4.177237 16 H 4.875007 4.663480 3.488508 2.136550 2.697076 17 H 4.929510 4.234370 2.786708 2.149367 3.455774 18 H 4.039294 2.697076 2.136550 3.488508 4.663480 19 H 4.606327 3.455774 2.149367 2.786708 4.234370 6 7 8 9 10 6 C 0.000000 7 H 2.184335 0.000000 8 H 3.441746 2.492847 0.000000 9 H 2.129752 4.305694 5.013178 0.000000 10 H 1.089315 2.458463 4.305694 2.492847 0.000000 11 S 4.887062 5.810048 4.609407 4.609409 5.810049 12 C 3.674234 5.305811 4.661114 2.636081 4.572194 13 C 4.218766 4.572194 2.636081 4.661114 5.305811 14 O 6.101822 7.058752 5.594631 5.594633 7.058753 15 O 4.665437 5.438928 4.645459 4.645461 5.438930 16 H 4.039294 5.933866 5.614516 2.430929 4.759197 17 H 4.606327 6.013686 4.940809 3.716971 5.564916 18 H 4.875007 4.759197 2.430929 5.614516 5.933866 19 H 4.929510 5.564916 3.716971 4.940809 6.013686 11 12 13 14 15 11 S 0.000000 12 C 2.993199 0.000000 13 C 2.993199 2.947644 0.000000 14 O 1.406127 3.491730 3.491729 0.000000 15 O 1.403753 3.810505 3.810504 2.646526 0.000000 16 H 3.637334 1.080903 4.028458 4.055780 4.332931 17 H 2.859956 1.081526 2.720249 2.933857 3.995854 18 H 3.637333 4.028458 1.080903 4.055779 4.332929 19 H 2.859955 2.720249 1.081526 2.933857 3.995853 16 17 18 19 16 H 0.000000 17 H 1.797427 0.000000 18 H 5.109209 3.745587 0.000000 19 H 3.745587 2.113572 1.797427 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768842 0.6329193 0.6223841 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9723276558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.100915674316E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124108 -0.000011523 0.000275638 2 6 0.000198800 0.000010960 -0.000220399 3 6 0.000421772 -0.000005410 -0.000605360 4 6 0.000421783 0.000005411 -0.000605383 5 6 0.000198811 -0.000010958 -0.000220421 6 6 -0.000124120 0.000011522 0.000275661 7 1 -0.000035716 0.000002272 0.000051069 8 1 0.000020447 0.000001503 -0.000026871 9 1 0.000020447 -0.000001502 -0.000026870 10 1 -0.000035719 -0.000002272 0.000051076 11 16 -0.000948223 -0.000000006 0.001720048 12 6 0.000604744 -0.000036363 -0.000936573 13 6 0.000604749 0.000036364 -0.000936585 14 8 -0.000228860 0.000000009 0.000464965 15 8 -0.001212318 -0.000000008 0.001093273 16 1 0.000052889 -0.000004609 -0.000093124 17 1 0.000055867 -0.000009327 -0.000083509 18 1 0.000052881 0.000004610 -0.000093114 19 1 0.000055875 0.000009327 -0.000083522 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720048 RMS 0.000434910 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 = 0.003991417 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.10681 # 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 2.883325 -0.729071 0.485724 2 6 0 1.883884 -1.416478 -0.099388 3 6 0 0.766104 -0.744232 -0.783735 4 6 0 0.766104 0.744234 -0.783733 5 6 0 1.883885 1.416477 -0.099385 6 6 0 2.883326 0.729068 0.485726 7 1 0 3.714331 -1.229216 0.981589 8 1 0 1.865130 -2.506631 -0.096864 9 1 0 1.865133 2.506630 -0.096858 10 1 0 3.714333 1.229211 0.981593 11 16 0 -1.951203 0.000000 0.592460 12 6 0 -0.200264 1.473420 -1.368472 13 6 0 -0.200266 -1.473415 -1.368476 14 8 0 -3.141341 0.000001 -0.156374 15 8 0 -1.507373 -0.000004 1.924259 16 1 0 -0.212262 2.554156 -1.360087 17 1 0 -1.027845 1.055171 -1.925085 18 1 0 -0.212265 -2.554151 -1.360094 19 1 0 -1.027845 -1.055164 -1.925089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346762 0.000000 3 C 2.468681 1.472982 0.000000 4 C 2.874852 2.527140 1.488467 0.000000 5 C 2.438157 2.832955 2.527140 1.472982 0.000000 6 C 1.458138 2.438157 2.874852 2.468681 1.346762 7 H 1.089311 2.134038 3.470393 3.962690 3.393925 8 H 2.129753 1.090317 2.187624 3.499682 3.923153 9 H 3.441784 3.923153 3.499682 2.187624 1.090317 10 H 2.184337 3.393925 3.962690 3.470393 2.134038 11 S 4.890358 4.146439 3.135530 3.135531 4.146440 12 C 4.218712 3.782295 2.488728 1.344433 2.440800 13 C 3.674322 2.440800 1.344433 2.488728 3.782295 14 O 6.102495 5.221355 4.026858 4.026859 5.221356 15 O 4.677516 4.195494 3.613282 3.613283 4.195496 16 H 4.875372 4.663595 3.488373 2.136633 2.697687 17 H 4.928770 4.233247 2.785459 2.148865 3.455705 18 H 4.039881 2.697687 2.136633 3.488373 4.663595 19 H 4.606041 3.455705 2.148865 2.785459 4.233247 6 7 8 9 10 6 C 0.000000 7 H 2.184337 0.000000 8 H 3.441784 2.492869 0.000000 9 H 2.129753 4.305709 5.013261 0.000000 10 H 1.089311 2.458427 4.305709 2.492869 0.000000 11 S 4.890359 5.810394 4.617657 4.617659 5.810394 12 C 3.674322 5.305760 4.660863 2.636360 4.572364 13 C 4.218712 4.572364 2.636360 4.660863 5.305760 14 O 6.102495 7.057349 5.599241 5.599242 7.057350 15 O 4.677517 5.446631 4.662820 4.662823 5.446632 16 H 4.039881 5.934264 5.614521 2.431784 4.759946 17 H 4.606041 6.012938 4.939446 3.717320 5.564829 18 H 4.875372 4.759946 2.431785 5.614521 5.934264 19 H 4.928770 5.564828 3.717320 4.939446 6.012938 11 12 13 14 15 11 S 0.000000 12 C 3.013637 0.000000 13 C 3.013637 2.946835 0.000000 14 O 1.406123 3.505721 3.505720 0.000000 15 O 1.403807 3.836872 3.836871 2.645541 0.000000 16 H 3.655143 1.080835 4.027598 4.068431 4.357518 17 H 2.881668 1.081499 2.718170 2.951032 4.020049 18 H 3.655141 4.027598 1.080835 4.068430 4.357516 19 H 2.881669 2.718170 1.081499 2.951032 4.020049 16 17 18 19 16 H 0.000000 17 H 1.797597 0.000000 18 H 5.108307 3.743206 0.000000 19 H 3.743206 2.110335 1.797597 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6656906 0.6299271 0.6210887 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6670054697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.102867034548E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113646 -0.000011058 0.000245375 2 6 0.000185785 0.000011326 -0.000205039 3 6 0.000393958 -0.000005182 -0.000561934 4 6 0.000393951 0.000005184 -0.000561917 5 6 0.000185782 -0.000011327 -0.000205027 6 6 -0.000113638 0.000011059 0.000245357 7 1 -0.000033247 0.000002188 0.000045814 8 1 0.000019015 0.000001517 -0.000024688 9 1 0.000019016 -0.000001517 -0.000024689 10 1 -0.000033246 -0.000002189 0.000045809 11 16 -0.000886153 0.000000005 0.001614130 12 6 0.000565166 -0.000030144 -0.000864020 13 6 0.000565162 0.000030149 -0.000864010 14 8 -0.000199268 -0.000000005 0.000417390 15 8 -0.001153070 -0.000000005 0.001024389 16 1 0.000049259 -0.000003772 -0.000084675 17 1 0.000052958 -0.000007584 -0.000078795 18 1 0.000049264 0.000003771 -0.000084683 19 1 0.000052951 0.000007583 -0.000078786 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614130 RMS 0.000406197 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 = 0.004166558 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.35113 # 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 2.881952 -0.729083 0.489182 2 6 0 1.886306 -1.416504 -0.102333 3 6 0 0.771549 -0.744235 -0.791596 4 6 0 0.771549 0.744237 -0.791594 5 6 0 1.886308 1.416503 -0.102330 6 6 0 2.881953 0.729080 0.489183 7 1 0 3.710103 -1.229200 0.989819 8 1 0 1.868166 -2.506664 -0.100980 9 1 0 1.868169 2.506663 -0.100974 10 1 0 3.710105 1.229195 0.989822 11 16 0 -1.955881 0.000000 0.600881 12 6 0 -0.192389 1.473070 -1.380595 13 6 0 -0.192390 -1.473065 -1.380600 14 8 0 -3.143387 0.000001 -0.152118 15 8 0 -1.519514 -0.000004 1.935201 16 1 0 -0.204117 2.553758 -1.374035 17 1 0 -1.019130 1.053730 -1.937585 18 1 0 -0.204119 -2.553753 -1.374043 19 1 0 -1.019131 -1.053723 -1.937589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346754 0.000000 3 C 2.468688 1.472994 0.000000 4 C 2.874866 2.527165 1.488472 0.000000 5 C 2.438182 2.833007 2.527165 1.472994 0.000000 6 C 1.458163 2.438182 2.874866 2.468688 1.346754 7 H 1.089307 2.134037 3.470408 3.962699 3.393930 8 H 2.129753 1.090312 2.187619 3.499696 3.923209 9 H 3.441815 3.923209 3.499696 2.187619 1.090312 10 H 2.184337 3.393930 3.962699 3.470408 2.134037 11 S 4.893737 4.154924 3.151468 3.151468 4.154925 12 C 4.218663 3.782138 2.488481 1.344358 2.440931 13 C 3.674394 2.440931 1.344358 2.488481 3.782138 14 O 6.103076 5.225589 4.036030 4.036031 5.225589 15 O 4.689929 4.213981 3.638444 3.638444 4.213983 16 H 4.875700 4.663698 3.488254 2.136710 2.698233 17 H 4.928089 4.232229 2.784331 2.148399 3.455624 18 H 4.040404 2.698233 2.136710 3.488254 4.663698 19 H 4.605763 3.455624 2.148399 2.784331 4.232229 6 7 8 9 10 6 C 0.000000 7 H 2.184337 0.000000 8 H 3.441815 2.492888 0.000000 9 H 2.129753 4.305720 5.013327 0.000000 10 H 1.089307 2.458394 4.305720 2.492888 0.000000 11 S 4.893738 5.810816 4.625939 4.625940 5.810816 12 C 3.674394 5.305711 4.660642 2.636597 4.572506 13 C 4.218663 4.572506 2.636597 4.660642 5.305711 14 O 6.103076 7.055868 5.603717 5.603719 7.055869 15 O 4.689930 5.454683 4.680359 4.680362 5.454685 16 H 4.040404 5.934619 5.614526 2.432545 4.760612 17 H 4.605763 6.012247 4.938219 3.717614 5.564725 18 H 4.875700 4.760612 2.432545 5.614526 5.934619 19 H 4.928089 5.564725 3.717614 4.938219 6.012247 11 12 13 14 15 11 S 0.000000 12 C 3.034154 0.000000 13 C 3.034153 2.946136 0.000000 14 O 1.406121 3.519585 3.519584 0.000000 15 O 1.403861 3.863381 3.863380 2.644591 0.000000 16 H 3.672962 1.080772 4.026846 4.080939 4.382125 17 H 2.903732 1.081474 2.716326 2.968283 4.044652 18 H 3.672962 4.026846 1.080772 4.080938 4.382122 19 H 2.903732 2.716326 1.081474 2.968283 4.044652 16 17 18 19 16 H 0.000000 17 H 1.797754 0.000000 18 H 5.107512 3.741091 0.000000 19 H 3.741091 2.107452 1.797754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546373 0.6269366 0.6197669 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3625286716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.104688022478E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102863 -0.000010485 0.000217476 2 6 0.000173417 0.000011415 -0.000190322 3 6 0.000368357 -0.000005082 -0.000521879 4 6 0.000368359 0.000005082 -0.000521887 5 6 0.000173417 -0.000011413 -0.000190327 6 6 -0.000102864 0.000010483 0.000217481 7 1 -0.000030756 0.000002091 0.000040991 8 1 0.000017594 0.000001488 -0.000022539 9 1 0.000017594 -0.000001488 -0.000022539 10 1 -0.000030756 -0.000002091 0.000040993 11 16 -0.000835486 0.000000001 0.001521777 12 6 0.000530446 -0.000025225 -0.000800421 13 6 0.000530446 0.000025226 -0.000800423 14 8 -0.000172248 -0.000000001 0.000373487 15 8 -0.001097739 -0.000000004 0.000962102 16 1 0.000046126 -0.000003107 -0.000077471 17 1 0.000050415 -0.000006170 -0.000074515 18 1 0.000046123 0.000003107 -0.000077467 19 1 0.000050418 0.000006172 -0.000074519 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521777 RMS 0.000380753 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 = 0.004294476 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.59544 # 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 2.880642 -0.729093 0.492460 2 6 0 1.888722 -1.416524 -0.105254 3 6 0 0.776994 -0.744236 -0.799398 4 6 0 0.776994 0.744238 -0.799396 5 6 0 1.888723 1.416524 -0.105250 6 6 0 2.880643 0.729091 0.492462 7 1 0 3.705978 -1.229185 0.997741 8 1 0 1.871165 -2.506689 -0.104988 9 1 0 1.871168 2.506689 -0.104983 10 1 0 3.705980 1.229180 0.997744 11 16 0 -1.960606 0.000000 0.609372 12 6 0 -0.184484 1.472769 -1.392622 13 6 0 -0.184485 -1.472764 -1.392626 14 8 0 -3.145285 0.000001 -0.148064 15 8 0 -1.531863 -0.000004 1.946215 16 1 0 -0.195956 2.553409 -1.387707 17 1 0 -1.010274 1.052446 -1.950236 18 1 0 -0.195958 -2.553404 -1.387714 19 1 0 -1.010274 -1.052439 -1.950240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346747 0.000000 3 C 2.468697 1.473006 0.000000 4 C 2.874880 2.527185 1.488474 0.000000 5 C 2.438203 2.833048 2.527185 1.473006 0.000000 6 C 1.458184 2.438203 2.874880 2.468697 1.346747 7 H 1.089302 2.134037 3.470423 3.962707 3.393932 8 H 2.129750 1.090307 2.187614 3.499706 3.923252 9 H 3.441840 3.923252 3.499706 2.187614 1.090307 10 H 2.184337 3.393932 3.962707 3.470423 2.134037 11 S 4.897237 4.163479 3.167486 3.167487 4.163480 12 C 4.218617 3.781998 2.488265 1.344289 2.441040 13 C 3.674452 2.441040 1.344289 2.488265 3.781998 14 O 6.103577 5.229685 4.045046 4.045046 5.229686 15 O 4.702678 4.232665 3.663753 3.663754 4.232667 16 H 4.875993 4.663790 3.488151 2.136782 2.698720 17 H 4.927461 4.231306 2.783311 2.147965 3.455534 18 H 4.040870 2.698720 2.136782 3.488151 4.663790 19 H 4.605493 3.455534 2.147965 2.783311 4.231306 6 7 8 9 10 6 C 0.000000 7 H 2.184337 0.000000 8 H 3.441840 2.492904 0.000000 9 H 2.129750 4.305726 5.013378 0.000000 10 H 1.089302 2.458364 4.305726 2.492904 0.000000 11 S 4.897237 5.811360 4.634249 4.634251 5.811360 12 C 3.674452 5.305665 4.660448 2.636799 4.572624 13 C 4.218617 4.572624 2.636799 4.660448 5.305665 14 O 6.103577 7.054330 5.608041 5.608042 7.054331 15 O 4.702679 5.463101 4.698032 4.698035 5.463102 16 H 4.040870 5.934936 5.614530 2.433221 4.761203 17 H 4.605493 6.011609 4.937112 3.717861 5.564609 18 H 4.875993 4.761203 2.433221 5.614530 5.934936 19 H 4.927461 5.564609 3.717861 4.937112 6.011609 11 12 13 14 15 11 S 0.000000 12 C 3.054773 0.000000 13 C 3.054772 2.945532 0.000000 14 O 1.406120 3.533315 3.533314 0.000000 15 O 1.403913 3.890028 3.890027 2.643697 0.000000 16 H 3.690828 1.080712 4.026192 4.093305 4.406767 17 H 2.926152 1.081450 2.714690 2.985588 4.069648 18 H 3.690827 4.026192 1.080712 4.093304 4.406765 19 H 2.926152 2.714690 1.081450 2.985588 4.069648 16 17 18 19 16 H 0.000000 17 H 1.797900 0.000000 18 H 5.106812 3.739210 0.000000 19 H 3.739210 2.104884 1.797900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437315 0.6239460 0.6184167 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0589544673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.106393018581E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092253 -0.000009828 0.000192255 2 6 0.000161973 0.000011296 -0.000176731 3 6 0.000345118 -0.000005050 -0.000485535 4 6 0.000345112 0.000005053 -0.000485522 5 6 0.000161967 -0.000011295 -0.000176718 6 6 -0.000092247 0.000009828 0.000192244 7 1 -0.000028344 0.000001985 0.000036663 8 1 0.000016243 0.000001432 -0.000020519 9 1 0.000016242 -0.000001432 -0.000020518 10 1 -0.000028343 -0.000001985 0.000036660 11 16 -0.000793285 0.000000001 0.001440421 12 6 0.000499877 -0.000021334 -0.000744492 13 6 0.000499873 0.000021337 -0.000744485 14 8 -0.000147954 -0.000000004 0.000334017 15 8 -0.001047134 -0.000000001 0.000906049 16 1 0.000043380 -0.000002581 -0.000071265 17 1 0.000048198 -0.000005027 -0.000070631 18 1 0.000043386 0.000002581 -0.000071271 19 1 0.000048192 0.000005026 -0.000070623 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440421 RMS 0.000358224 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 = 0.004380966 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.83975 # 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 2.879407 -0.729103 0.495552 2 6 0 1.891128 -1.416539 -0.108142 3 6 0 0.782433 -0.744236 -0.807130 4 6 0 0.782434 0.744238 -0.807128 5 6 0 1.891130 1.416539 -0.108138 6 6 0 2.879408 0.729100 0.495553 7 1 0 3.701975 -1.229171 1.005338 8 1 0 1.874115 -2.506708 -0.108873 9 1 0 1.874118 2.506708 -0.108867 10 1 0 3.701977 1.229166 1.005341 11 16 0 -1.965391 0.000000 0.617935 12 6 0 -0.176548 1.472509 -1.404557 13 6 0 -0.176549 -1.472504 -1.404561 14 8 0 -3.147036 0.000001 -0.144218 15 8 0 -1.544408 -0.000004 1.957291 16 1 0 -0.187774 2.553102 -1.401129 17 1 0 -1.001276 1.051302 -1.963031 18 1 0 -0.187776 -2.553097 -1.401136 19 1 0 -1.001277 -1.051294 -1.963034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346740 0.000000 3 C 2.468706 1.473018 0.000000 4 C 2.874892 2.527201 1.488474 0.000000 5 C 2.438219 2.833079 2.527201 1.473018 0.000000 6 C 1.458203 2.438219 2.874892 2.468706 1.346740 7 H 1.089297 2.134036 3.470437 3.962714 3.393932 8 H 2.129747 1.090302 2.187611 3.499712 3.923284 9 H 3.441860 3.923284 3.499712 2.187611 1.090302 10 H 2.184336 3.393932 3.962714 3.470437 2.134036 11 S 4.900881 4.172111 3.183588 3.183589 4.172112 12 C 4.218574 3.781875 2.488075 1.344226 2.441132 13 C 3.674499 2.441132 1.344226 2.488075 3.781875 14 O 6.104008 5.233640 4.053896 4.053896 5.233641 15 O 4.715761 4.251528 3.689186 3.689187 4.251530 16 H 4.876255 4.663872 3.488061 2.136850 2.699155 17 H 4.926883 4.230468 2.782388 2.147562 3.455436 18 H 4.041285 2.699155 2.136849 3.488061 4.663872 19 H 4.605232 3.455436 2.147562 2.782388 4.230468 6 7 8 9 10 6 C 0.000000 7 H 2.184336 0.000000 8 H 3.441860 2.492918 0.000000 9 H 2.129747 4.305729 5.013416 0.000000 10 H 1.089297 2.458337 4.305729 2.492918 0.000000 11 S 4.900881 5.812055 4.642590 4.642591 5.812056 12 C 3.674499 5.305620 4.660277 2.636970 4.572721 13 C 4.218574 4.572721 2.636970 4.660277 5.305620 14 O 6.104009 7.052751 5.612201 5.612202 7.052752 15 O 4.715762 5.471892 4.715814 4.715817 5.471894 16 H 4.041285 5.935218 5.614533 2.433822 4.761729 17 H 4.605232 6.011019 4.936113 3.718067 5.564482 18 H 4.876255 4.761729 2.433822 5.614533 5.935218 19 H 4.926883 5.564482 3.718067 4.936113 6.011019 11 12 13 14 15 11 S 0.000000 12 C 3.075503 0.000000 13 C 3.075502 2.945012 0.000000 14 O 1.406116 3.546905 3.546904 0.000000 15 O 1.403959 3.916804 3.916803 2.642869 0.000000 16 H 3.708756 1.080657 4.025622 4.105531 4.431454 17 H 2.948922 1.081428 2.713237 3.002932 4.095017 18 H 3.708755 4.025622 1.080657 4.105530 4.431452 19 H 2.948921 2.713237 1.081428 3.002931 4.095016 16 17 18 19 16 H 0.000000 17 H 1.798034 0.000000 18 H 5.106198 3.737539 0.000000 19 H 3.737539 2.102596 1.798034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329811 0.6209547 0.6170364 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7563595598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.107995138179E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082149 -0.000009145 0.000169753 2 6 0.000151579 0.000011037 -0.000164446 3 6 0.000324236 -0.000005056 -0.000452892 4 6 0.000324248 0.000005056 -0.000452917 5 6 0.000151588 -0.000011035 -0.000164464 6 6 -0.000082160 0.000009143 0.000169773 7 1 -0.000026068 0.000001879 0.000032823 8 1 0.000015003 0.000001358 -0.000018697 9 1 0.000015003 -0.000001358 -0.000018698 10 1 -0.000026071 -0.000001879 0.000032829 11 16 -0.000757394 -0.000000009 0.001368213 12 6 0.000472842 -0.000018269 -0.000695157 13 6 0.000472848 0.000018269 -0.000695169 14 8 -0.000126383 0.000000010 0.000299278 15 8 -0.001001560 -0.000000005 0.000855702 16 1 0.000040981 -0.000002157 -0.000065903 17 1 0.000046237 -0.000004093 -0.000067061 18 1 0.000040972 0.000002158 -0.000065892 19 1 0.000046247 0.000004095 -0.000067075 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368213 RMS 0.000338289 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 = 0.004437793 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.08406 # 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 2.878254 -0.729111 0.498455 2 6 0 1.893525 -1.416551 -0.110994 3 6 0 0.787865 -0.744234 -0.814787 4 6 0 0.787866 0.744237 -0.814785 5 6 0 1.893527 1.416550 -0.110991 6 6 0 2.878255 0.729108 0.498457 7 1 0 3.698107 -1.229158 1.012608 8 1 0 1.877013 -2.506722 -0.112628 9 1 0 1.877016 2.506721 -0.112622 10 1 0 3.698108 1.229153 1.012610 11 16 0 -1.970240 0.000000 0.626570 12 6 0 -0.168582 1.472285 -1.416402 13 6 0 -0.168583 -1.472280 -1.416406 14 8 0 -3.148643 0.000001 -0.140575 15 8 0 -1.557141 -0.000004 1.968422 16 1 0 -0.179569 2.552832 -1.414322 17 1 0 -0.992144 1.050282 -1.975955 18 1 0 -0.179571 -2.552827 -1.414329 19 1 0 -0.992144 -1.050274 -1.975959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346734 0.000000 3 C 2.468716 1.473030 0.000000 4 C 2.874904 2.527213 1.488471 0.000000 5 C 2.438232 2.833101 2.527213 1.473030 0.000000 6 C 1.458219 2.438232 2.874904 2.468716 1.346734 7 H 1.089292 2.134036 3.470450 3.962720 3.393929 8 H 2.129743 1.090297 2.187609 3.499713 3.923307 9 H 3.441875 3.923307 3.499713 2.187609 1.090297 10 H 2.184334 3.393929 3.962720 3.470450 2.134036 11 S 4.904683 4.180825 3.199771 3.199772 4.180826 12 C 4.218534 3.781765 2.487909 1.344169 2.441208 13 C 3.674535 2.441208 1.344169 2.487909 3.781765 14 O 6.104380 5.237457 4.062579 4.062579 5.237458 15 O 4.729179 4.270559 3.714726 3.714727 4.270562 16 H 4.876489 4.663944 3.487982 2.136912 2.699543 17 H 4.926350 4.229707 2.781552 2.147187 3.455335 18 H 4.041655 2.699543 2.136912 3.487982 4.663944 19 H 4.604981 3.455335 2.147187 2.781552 4.229707 6 7 8 9 10 6 C 0.000000 7 H 2.184334 0.000000 8 H 3.441875 2.492931 0.000000 9 H 2.129743 4.305729 5.013443 0.000000 10 H 1.089292 2.458311 4.305729 2.492931 0.000000 11 S 4.904683 5.812917 4.650959 4.650961 5.812918 12 C 3.674535 5.305578 4.660127 2.637114 4.572800 13 C 4.218534 4.572800 2.637114 4.660127 5.305578 14 O 6.104380 7.051145 5.616196 5.616198 7.051146 15 O 4.729180 5.481061 4.733690 4.733693 5.481063 16 H 4.041655 5.935470 5.614536 2.434356 4.762195 17 H 4.604981 6.010474 4.935212 3.718239 5.564349 18 H 4.876489 4.762195 2.434356 5.614536 5.935470 19 H 4.926350 5.564349 3.718239 4.935212 6.010474 11 12 13 14 15 11 S 0.000000 12 C 3.096342 0.000000 13 C 3.096341 2.944566 0.000000 14 O 1.406110 3.560355 3.560354 0.000000 15 O 1.404001 3.943700 3.943699 2.642110 0.000000 16 H 3.726754 1.080605 4.025128 4.117618 4.456190 17 H 2.972019 1.081407 2.711949 3.020298 4.120732 18 H 3.726753 4.025128 1.080605 4.117617 4.456188 19 H 2.972020 2.711949 1.081407 3.020298 4.120732 16 17 18 19 16 H 0.000000 17 H 1.798157 0.000000 18 H 5.105659 3.736053 0.000000 19 H 3.736053 2.100556 1.798157 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223937 0.6179622 0.6156249 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4548355325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.109506212111E-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= 54 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.68D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072833 -0.000008475 0.000149998 2 6 0.000142347 0.000010704 -0.000153661 3 6 0.000305654 -0.000005096 -0.000423878 4 6 0.000305637 0.000005098 -0.000423845 5 6 0.000142340 -0.000010705 -0.000153639 6 6 -0.000072821 0.000008476 0.000149976 7 1 -0.000023975 0.000001771 0.000029463 8 1 0.000013894 0.000001279 -0.000017091 9 1 0.000013893 -0.000001279 -0.000017089 10 1 -0.000023971 -0.000001771 0.000029455 11 16 -0.000726220 0.000000017 0.001303692 12 6 0.000448874 -0.000015854 -0.000651573 13 6 0.000448864 0.000015858 -0.000651555 14 8 -0.000107434 -0.000000016 0.000269224 15 8 -0.000960957 -0.000000006 0.000810536 16 1 0.000038836 -0.000001818 -0.000061212 17 1 0.000044518 -0.000003338 -0.000063796 18 1 0.000038847 0.000001817 -0.000061226 19 1 0.000044506 0.000003336 -0.000063778 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303692 RMS 0.000320646 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 = 0.004476225 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.32837 # 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 2.877186 -0.729118 0.501175 2 6 0 1.895915 -1.416558 -0.113814 3 6 0 0.793290 -0.744231 -0.822366 4 6 0 0.793290 0.744234 -0.822363 5 6 0 1.895917 1.416557 -0.113810 6 6 0 2.877187 0.729115 0.501177 7 1 0 3.694376 -1.229146 1.019557 8 1 0 1.879861 -2.506730 -0.116260 9 1 0 1.879864 2.506729 -0.116253 10 1 0 3.694378 1.229141 1.019559 11 16 0 -1.975154 0.000000 0.635271 12 6 0 -0.160587 1.472093 -1.428157 13 6 0 -0.160589 -1.472088 -1.428161 14 8 0 -3.150112 0.000001 -0.137124 15 8 0 -1.570059 -0.000004 1.979599 16 1 0 -0.171344 2.552595 -1.427299 17 1 0 -0.982884 1.049372 -1.988991 18 1 0 -0.171346 -2.552590 -1.427306 19 1 0 -0.982885 -1.049365 -1.988993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346728 0.000000 3 C 2.468727 1.473042 0.000000 4 C 2.874916 2.527221 1.488465 0.000000 5 C 2.438241 2.833115 2.527221 1.473042 0.000000 6 C 1.458234 2.438241 2.874916 2.468727 1.346728 7 H 1.089287 2.134037 3.470464 3.962726 3.393924 8 H 2.129738 1.090293 2.187607 3.499712 3.923321 9 H 3.441886 3.923321 3.499712 2.187607 1.090293 10 H 2.184332 3.393924 3.962726 3.470464 2.134037 11 S 4.908646 4.189623 3.216032 3.216032 4.189624 12 C 4.218498 3.781667 2.487762 1.344116 2.441271 13 C 3.674564 2.441271 1.344116 2.487762 3.781667 14 O 6.104701 5.241143 4.071100 4.071101 5.241144 15 O 4.742925 4.289753 3.740361 3.740362 4.289755 16 H 4.876699 4.664009 3.487912 2.136969 2.699890 17 H 4.925860 4.229016 2.780795 2.146840 3.455231 18 H 4.041985 2.699889 2.136969 3.487912 4.664009 19 H 4.604741 3.455231 2.146840 2.780795 4.229017 6 7 8 9 10 6 C 0.000000 7 H 2.184332 0.000000 8 H 3.441886 2.492942 0.000000 9 H 2.129738 4.305727 5.013459 0.000000 10 H 1.089287 2.458287 4.305727 2.492942 0.000000 11 S 4.908646 5.813953 4.659360 4.659361 5.813954 12 C 3.674564 5.305539 4.659994 2.637234 4.572865 13 C 4.218498 4.572865 2.637234 4.659994 5.305539 14 O 6.104701 7.049520 5.620033 5.620034 7.049521 15 O 4.742926 5.490606 4.751658 4.751661 5.490608 16 H 4.041985 5.935694 5.614538 2.434831 4.762610 17 H 4.604741 6.009972 4.934399 3.718381 5.564213 18 H 4.876699 4.762610 2.434830 5.614538 5.935694 19 H 4.925860 5.564213 3.718381 4.934399 6.009972 11 12 13 14 15 11 S 0.000000 12 C 3.117282 0.000000 13 C 3.117281 2.944182 0.000000 14 O 1.406101 3.573665 3.573664 0.000000 15 O 1.404037 3.970703 3.970702 2.641417 0.000000 16 H 3.744818 1.080556 4.024698 4.129570 4.480973 17 H 2.995418 1.081387 2.710804 3.037675 4.146766 18 H 3.744818 4.024698 1.080556 4.129569 4.480971 19 H 2.995417 2.710804 1.081387 3.037674 4.146765 16 17 18 19 16 H 0.000000 17 H 1.798270 0.000000 18 H 5.105185 3.734731 0.000000 19 H 3.734731 2.098736 1.798270 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119763 0.6149688 0.6141815 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1544848037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.110936771474E-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=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.10D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064391 -0.000007863 0.000132715 2 6 0.000134235 0.000010325 -0.000144232 3 6 0.000289146 -0.000005132 -0.000398127 4 6 0.000289170 0.000005132 -0.000398169 5 6 0.000134244 -0.000010323 -0.000144257 6 6 -0.000064403 0.000007861 0.000132740 7 1 -0.000022083 0.000001673 0.000026525 8 1 0.000012920 0.000001202 -0.000015698 9 1 0.000012921 -0.000001202 -0.000015702 10 1 -0.000022087 -0.000001673 0.000026534 11 16 -0.000698670 -0.000000012 0.001245767 12 6 0.000427524 -0.000013963 -0.000612924 13 6 0.000427536 0.000013962 -0.000612946 14 8 -0.000090893 0.000000012 0.000243555 15 8 -0.000924979 -0.000000004 0.000769968 16 1 0.000036945 -0.000001543 -0.000057129 17 1 0.000042959 -0.000002719 -0.000060743 18 1 0.000036932 0.000001544 -0.000057112 19 1 0.000042973 0.000002722 -0.000060766 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245767 RMS 0.000305012 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 = 0.004509963 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.57268 # 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 2.876203 -0.729125 0.503719 2 6 0 1.898300 -1.416562 -0.116603 3 6 0 0.798707 -0.744227 -0.829868 4 6 0 0.798708 0.744230 -0.829866 5 6 0 1.898302 1.416561 -0.116600 6 6 0 2.876204 0.729122 0.503720 7 1 0 3.690782 -1.229135 1.026199 8 1 0 1.882663 -2.506734 -0.119777 9 1 0 1.882667 2.506733 -0.119771 10 1 0 3.690784 1.229130 1.026202 11 16 0 -1.980130 0.000000 0.644030 12 6 0 -0.152569 1.471928 -1.439821 13 6 0 -0.152570 -1.471923 -1.439826 14 8 0 -3.151451 0.000001 -0.133849 15 8 0 -1.583159 -0.000004 1.990814 16 1 0 -0.163104 2.552387 -1.440072 17 1 0 -0.973508 1.048559 -2.002117 18 1 0 -0.163107 -2.552382 -1.440079 19 1 0 -0.973508 -1.048552 -2.002121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346723 0.000000 3 C 2.468739 1.473053 0.000000 4 C 2.874928 2.527225 1.488457 0.000000 5 C 2.438248 2.833123 2.527225 1.473053 0.000000 6 C 1.458247 2.438248 2.874928 2.468739 1.346723 7 H 1.089282 2.134037 3.470478 3.962732 3.393919 8 H 2.129733 1.090289 2.187606 3.499707 3.923327 9 H 3.441894 3.923327 3.499707 2.187606 1.090289 10 H 2.184329 3.393919 3.962732 3.470478 2.134037 11 S 4.912767 4.198503 3.232365 3.232365 4.198504 12 C 4.218465 3.781580 2.487633 1.344068 2.441322 13 C 3.674586 2.441322 1.344068 2.487633 3.781580 14 O 6.104976 5.244705 4.079469 4.079469 5.244706 15 O 4.756993 4.309107 3.766085 3.766087 4.309109 16 H 4.876887 4.664066 3.487850 2.137022 2.700199 17 H 4.925409 4.228389 2.780108 2.146518 3.455126 18 H 4.042279 2.700199 2.137022 3.487850 4.664066 19 H 4.604514 3.455126 2.146518 2.780108 4.228389 6 7 8 9 10 6 C 0.000000 7 H 2.184329 0.000000 8 H 3.441894 2.492953 0.000000 9 H 2.129733 4.305722 5.013467 0.000000 10 H 1.089282 2.458265 4.305722 2.492953 0.000000 11 S 4.912768 5.815159 4.667792 4.667794 5.815159 12 C 3.674586 5.305502 4.659876 2.637335 4.572919 13 C 4.218465 4.572919 2.637335 4.659875 5.305502 14 O 6.104976 7.047882 5.623720 5.623721 7.047883 15 O 4.756994 5.500518 4.769718 4.769722 5.500520 16 H 4.042279 5.935894 5.614539 2.435253 4.762979 17 H 4.604514 6.009509 4.933663 3.718499 5.564076 18 H 4.876887 4.762979 2.435253 5.614539 5.935894 19 H 4.925409 5.564076 3.718499 4.933663 6.009509 11 12 13 14 15 11 S 0.000000 12 C 3.138310 0.000000 13 C 3.138309 2.943851 0.000000 14 O 1.406090 3.586840 3.586840 0.000000 15 O 1.404070 3.997803 3.997802 2.640782 0.000000 16 H 3.762943 1.080510 4.024324 4.141389 4.505800 17 H 3.019082 1.081369 2.709786 3.055050 4.173087 18 H 3.762942 4.024324 1.080510 4.141388 4.505797 19 H 3.019083 2.709786 1.081369 3.055051 4.173087 16 17 18 19 16 H 0.000000 17 H 1.798373 0.000000 18 H 5.104768 3.733552 0.000000 19 H 3.733552 2.097111 1.798373 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017348 0.6127059 0.6119750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8554164054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.112296059698E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.04D-09 Max=7.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056910 -0.000007290 0.000117780 2 6 0.000127179 0.000009940 -0.000136158 3 6 0.000274607 -0.000005166 -0.000375468 4 6 0.000274586 0.000005168 -0.000375428 5 6 0.000127172 -0.000009942 -0.000136134 6 6 -0.000056896 0.000007293 0.000117751 7 1 -0.000020400 0.000001579 0.000023999 8 1 0.000012076 0.000001131 -0.000014508 9 1 0.000012075 -0.000001131 -0.000014505 10 1 -0.000020396 -0.000001579 0.000023991 11 16 -0.000673945 0.000000016 0.001193543 12 6 0.000408441 -0.000012467 -0.000578602 13 6 0.000408431 0.000012472 -0.000578580 14 8 -0.000076515 -0.000000017 0.000221798 15 8 -0.000893110 -0.000000003 0.000733441 16 1 0.000035229 -0.000001323 -0.000053515 17 1 0.000041575 -0.000002223 -0.000057949 18 1 0.000035242 0.000001322 -0.000053531 19 1 0.000041560 0.000002220 -0.000057925 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193543 RMS 0.000291116 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 = 0.004542416 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.81699 # 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 2.875302 -0.729130 0.506097 2 6 0 1.900684 -1.416563 -0.119367 3 6 0 0.804120 -0.744222 -0.837298 4 6 0 0.804120 0.744225 -0.837296 5 6 0 1.900686 1.416562 -0.119364 6 6 0 2.875303 0.729127 0.506099 7 1 0 3.687319 -1.229125 1.032555 8 1 0 1.885427 -2.506734 -0.123195 9 1 0 1.885429 2.506734 -0.123188 10 1 0 3.687320 1.229120 1.032558 11 16 0 -1.985163 0.000000 0.652840 12 6 0 -0.144531 1.471786 -1.451394 13 6 0 -0.144532 -1.471781 -1.451398 14 8 0 -3.152667 0.000001 -0.130734 15 8 0 -1.596437 -0.000004 2.002057 16 1 0 -0.154854 2.552203 -1.452649 17 1 0 -0.964028 1.047832 -2.015316 18 1 0 -0.154856 -2.552198 -1.452657 19 1 0 -0.964029 -1.047824 -2.015318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346718 0.000000 3 C 2.468752 1.473065 0.000000 4 C 2.874939 2.527227 1.488447 0.000000 5 C 2.438252 2.833125 2.527227 1.473065 0.000000 6 C 1.458258 2.438252 2.874939 2.468752 1.346718 7 H 1.089277 2.134039 3.470492 3.962737 3.393911 8 H 2.129727 1.090285 2.187605 3.499700 3.923328 9 H 3.441898 3.923328 3.499700 2.187605 1.090285 10 H 2.184326 3.393911 3.962737 3.470492 2.134039 11 S 4.917040 4.207465 3.248765 3.248765 4.207465 12 C 4.218435 3.781501 2.487517 1.344024 2.441365 13 C 3.674604 2.441365 1.344024 2.487517 3.781501 14 O 6.105211 5.248156 4.087696 4.087697 5.248157 15 O 4.771371 4.328619 3.791895 3.791896 4.328620 16 H 4.877056 4.664116 3.487794 2.137072 2.700476 17 H 4.924995 4.227817 2.779484 2.146219 3.455023 18 H 4.042542 2.700476 2.137072 3.487794 4.664116 19 H 4.604299 3.455023 2.146219 2.779484 4.227817 6 7 8 9 10 6 C 0.000000 7 H 2.184326 0.000000 8 H 3.441898 2.492962 0.000000 9 H 2.129727 4.305716 5.013468 0.000000 10 H 1.089277 2.458245 4.305716 2.492962 0.000000 11 S 4.917041 5.816526 4.676260 4.676261 5.816527 12 C 3.674604 5.305468 4.659770 2.637420 4.572962 13 C 4.218435 4.572962 2.637420 4.659770 5.305468 14 O 6.105211 7.046233 5.627270 5.627271 7.046233 15 O 4.771372 5.510785 4.787877 4.787880 5.510786 16 H 4.042542 5.936074 5.614538 2.435629 4.763308 17 H 4.604299 6.009083 4.932996 3.718595 5.563941 18 H 4.877056 4.763308 2.435629 5.614538 5.936074 19 H 4.924995 5.563941 3.718595 4.932996 6.009083 11 12 13 14 15 11 S 0.000000 12 C 3.159411 0.000000 13 C 3.159410 2.943566 0.000000 14 O 1.406077 3.599886 3.599884 0.000000 15 O 1.404099 4.024987 4.024985 2.640199 0.000000 16 H 3.781118 1.080467 4.023997 4.153081 4.530664 17 H 3.042979 1.081352 2.708879 3.072416 4.199665 18 H 3.781118 4.023997 1.080467 4.153079 4.530662 19 H 3.042978 2.708879 1.081352 3.072414 4.199663 16 17 18 19 16 H 0.000000 17 H 1.798469 0.000000 18 H 5.104400 3.732500 0.000000 19 H 3.732500 2.095656 1.798469 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916738 0.6111983 0.6089818 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5577389189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.113592068982E-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= 54 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050331 -0.000006806 0.000104794 2 6 0.000121051 0.000009571 -0.000129145 3 6 0.000261692 -0.000005190 -0.000355370 4 6 0.000261710 0.000005189 -0.000355407 5 6 0.000121058 -0.000009568 -0.000129168 6 6 -0.000050344 0.000006804 0.000104821 7 1 -0.000018908 0.000001497 0.000021797 8 1 0.000011348 0.000001067 -0.000013497 9 1 0.000011348 -0.000001067 -0.000013499 10 1 -0.000018911 -0.000001497 0.000021804 11 16 -0.000651468 -0.000000012 0.001146251 12 6 0.000391274 -0.000011298 -0.000547936 13 6 0.000391280 0.000011296 -0.000547952 14 8 -0.000063984 0.000000012 0.000203457 15 8 -0.000864790 -0.000000003 0.000700371 16 1 0.000033704 -0.000001144 -0.000050348 17 1 0.000040283 -0.000001815 -0.000055308 18 1 0.000033691 0.000001145 -0.000050333 19 1 0.000040297 0.000001819 -0.000055331 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146251 RMS 0.000278710 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 = 0.004590298 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.06130 # 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 2.874479 -0.729135 0.508321 2 6 0 1.903069 -1.416561 -0.122112 3 6 0 0.809529 -0.744216 -0.844660 4 6 0 0.809530 0.744219 -0.844658 5 6 0 1.903071 1.416561 -0.122109 6 6 0 2.874480 0.729132 0.508323 7 1 0 3.683977 -1.229116 1.038645 8 1 0 1.888157 -2.506732 -0.126527 9 1 0 1.888161 2.506731 -0.126522 10 1 0 3.683979 1.229110 1.038648 11 16 0 -1.990247 0.000000 0.661693 12 6 0 -0.136476 1.471662 -1.462873 13 6 0 -0.136477 -1.471657 -1.462877 14 8 0 -3.153768 0.000001 -0.127759 15 8 0 -1.609890 -0.000004 2.013322 16 1 0 -0.146597 2.552039 -1.465042 17 1 0 -0.954457 1.047178 -2.028564 18 1 0 -0.146599 -2.552034 -1.465049 19 1 0 -0.954457 -1.047171 -2.028568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346714 0.000000 3 C 2.468765 1.473076 0.000000 4 C 2.874950 2.527226 1.488435 0.000000 5 C 2.438255 2.833122 2.527226 1.473076 0.000000 6 C 1.458267 2.438255 2.874950 2.468765 1.346714 7 H 1.089271 2.134040 3.470507 3.962742 3.393904 8 H 2.129721 1.090281 2.187605 3.499689 3.923323 9 H 3.441900 3.923323 3.499689 2.187605 1.090281 10 H 2.184322 3.393904 3.962742 3.470507 2.134040 11 S 4.921455 4.216504 3.265226 3.265226 4.216505 12 C 4.218407 3.781430 2.487414 1.343983 2.441400 13 C 3.674618 2.441400 1.343983 2.487414 3.781430 14 O 6.105407 5.251503 4.095794 4.095794 5.251504 15 O 4.786045 4.348287 3.817787 3.817788 4.348289 16 H 4.877209 4.664159 3.487743 2.137117 2.700726 17 H 4.924614 4.227296 2.778915 2.145942 3.454921 18 H 4.042779 2.700726 2.137117 3.487743 4.664159 19 H 4.604097 3.454921 2.145942 2.778915 4.227295 6 7 8 9 10 6 C 0.000000 7 H 2.184322 0.000000 8 H 3.441900 2.492970 0.000000 9 H 2.129721 4.305708 5.013463 0.000000 10 H 1.089271 2.458226 4.305708 2.492970 0.000000 11 S 4.921455 5.818044 4.684763 4.684766 5.818045 12 C 3.674618 5.305436 4.659675 2.637490 4.572998 13 C 4.218407 4.572998 2.637490 4.659675 5.305436 14 O 6.105408 7.044572 5.630694 5.630696 7.044572 15 O 4.786046 5.521389 4.806139 4.806143 5.521391 16 H 4.042779 5.936235 5.614536 2.435965 4.763603 17 H 4.604097 6.008690 4.932391 3.718674 5.563810 18 H 4.877209 4.763603 2.435965 5.614536 5.936235 19 H 4.924614 5.563810 3.718674 4.932390 6.008690 11 12 13 14 15 11 S 0.000000 12 C 3.180572 0.000000 13 C 3.180571 2.943319 0.000000 14 O 1.406065 3.612806 3.612805 0.000000 15 O 1.404127 4.052244 4.052243 2.639658 0.000000 16 H 3.799336 1.080427 4.023709 4.164649 4.555565 17 H 3.067071 1.081336 2.708066 3.089758 4.226467 18 H 3.799335 4.023709 1.080427 4.164647 4.555562 19 H 3.067072 2.708066 1.081336 3.089759 4.226467 16 17 18 19 16 H 0.000000 17 H 1.798556 0.000000 18 H 5.104073 3.731556 0.000000 19 H 3.731556 2.094349 1.798556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817964 0.6096592 0.6059901 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2615584102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.114831602335E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044639 -0.000006364 0.000093616 2 6 0.000115722 0.000009216 -0.000123162 3 6 0.000250278 -0.000005187 -0.000337612 4 6 0.000250260 0.000005190 -0.000337576 5 6 0.000115718 -0.000009217 -0.000123144 6 6 -0.000044629 0.000006366 0.000093592 7 1 -0.000017607 0.000001420 0.000019901 8 1 0.000010724 0.000001013 -0.000012643 9 1 0.000010724 -0.000001013 -0.000012641 10 1 -0.000017603 -0.000001420 0.000019894 11 16 -0.000630766 0.000000017 0.001103188 12 6 0.000375723 -0.000010368 -0.000520445 13 6 0.000375714 0.000010372 -0.000520426 14 8 -0.000053022 -0.000000016 0.000187995 15 8 -0.000839427 -0.000000005 0.000670238 16 1 0.000032298 -0.000001001 -0.000047506 17 1 0.000039117 -0.000001489 -0.000052886 18 1 0.000032310 0.000001000 -0.000047520 19 1 0.000039104 0.000001485 -0.000052864 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103188 RMS 0.000267559 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 = 0.004653846 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.30561 # 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 2.873727 -0.729139 0.510403 2 6 0 1.905459 -1.416558 -0.124845 3 6 0 0.814938 -0.744209 -0.851959 4 6 0 0.814938 0.744212 -0.851957 5 6 0 1.905461 1.416557 -0.124841 6 6 0 2.873728 0.729136 0.510405 7 1 0 3.680748 -1.229107 1.044492 8 1 0 1.890864 -2.506727 -0.129790 9 1 0 1.890866 2.506726 -0.129784 10 1 0 3.680749 1.229102 1.044495 11 16 0 -1.995376 0.000000 0.670584 12 6 0 -0.128409 1.471554 -1.474260 13 6 0 -0.128410 -1.471548 -1.474264 14 8 0 -3.154761 0.000000 -0.124909 15 8 0 -1.623513 -0.000004 2.024602 16 1 0 -0.138339 2.551893 -1.477257 17 1 0 -0.944806 1.046588 -2.041845 18 1 0 -0.138341 -2.551888 -1.477264 19 1 0 -0.944807 -1.046581 -2.041848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346710 0.000000 3 C 2.468780 1.473087 0.000000 4 C 2.874961 2.527222 1.488420 0.000000 5 C 2.438255 2.833115 2.527222 1.473087 0.000000 6 C 1.458275 2.438255 2.874961 2.468780 1.346710 7 H 1.089266 2.134042 3.470522 3.962747 3.393895 8 H 2.129715 1.090278 2.187605 3.499677 3.923314 9 H 3.441901 3.923314 3.499677 2.187605 1.090278 10 H 2.184318 3.393895 3.962747 3.470522 2.134042 11 S 4.925999 4.225619 3.281744 3.281744 4.225620 12 C 4.218383 3.781366 2.487321 1.343946 2.441430 13 C 3.674629 2.441430 1.343946 2.487321 3.781366 14 O 6.105566 5.254756 4.103773 4.103774 5.254757 15 O 4.801000 4.368111 3.843759 3.843760 4.368112 16 H 4.877346 4.664197 3.487696 2.137159 2.700950 17 H 4.924264 4.226818 2.778396 2.145685 3.454823 18 H 4.042993 2.700950 2.137159 3.487696 4.664197 19 H 4.603907 3.454823 2.145685 2.778396 4.226818 6 7 8 9 10 6 C 0.000000 7 H 2.184318 0.000000 8 H 3.441901 2.492977 0.000000 9 H 2.129715 4.305699 5.013453 0.000000 10 H 1.089266 2.458208 4.305699 2.492977 0.000000 11 S 4.925999 5.819698 4.693307 4.693308 5.819699 12 C 3.674629 5.305407 4.659589 2.637550 4.573028 13 C 4.218383 4.573028 2.637550 4.659589 5.305407 14 O 6.105566 7.042896 5.634007 5.634008 7.042897 15 O 4.801001 5.532313 4.824511 4.824514 5.532315 16 H 4.042993 5.936379 5.614532 2.436267 4.763869 17 H 4.603907 6.008329 4.931838 3.718739 5.563683 18 H 4.877346 4.763869 2.436267 5.614532 5.936379 19 H 4.924264 5.563683 3.718739 4.931838 6.008329 11 12 13 14 15 11 S 0.000000 12 C 3.201779 0.000000 13 C 3.201779 2.943102 0.000000 14 O 1.406052 3.625607 3.625606 0.000000 15 O 1.404154 4.079565 4.079564 2.639151 0.000000 16 H 3.817586 1.080389 4.023455 4.176099 4.580495 17 H 3.091329 1.081320 2.707335 3.107071 4.253468 18 H 3.817586 4.023455 1.080389 4.176097 4.580493 19 H 3.091328 2.707335 1.081320 3.107070 4.253467 16 17 18 19 16 H 0.000000 17 H 1.798636 0.000000 18 H 5.103781 3.730706 0.000000 19 H 3.730706 2.093169 1.798636 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5721044 0.6080893 0.6030011 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9669762967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.116020359537E-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=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.87D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039708 -0.000006006 0.000083861 2 6 0.000111054 0.000008893 -0.000117925 3 6 0.000240024 -0.000005180 -0.000321691 4 6 0.000240043 0.000005179 -0.000321727 5 6 0.000111060 -0.000008891 -0.000117946 6 6 -0.000039719 0.000006005 0.000083884 7 1 -0.000016461 0.000001357 0.000018236 8 1 0.000010187 0.000000965 -0.000011916 9 1 0.000010187 -0.000000965 -0.000011920 10 1 -0.000016464 -0.000001356 0.000018243 11 16 -0.000611460 -0.000000013 0.001063716 12 6 0.000361501 -0.000009635 -0.000495555 13 6 0.000361509 0.000009633 -0.000495572 14 8 -0.000043343 0.000000014 0.000174907 15 8 -0.000816467 -0.000000004 0.000642544 16 1 0.000031031 -0.000000885 -0.000044991 17 1 0.000037998 -0.000001221 -0.000050575 18 1 0.000031018 0.000000886 -0.000044977 19 1 0.000038012 0.000001225 -0.000050597 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063716 RMS 0.000257449 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 = 0.004738708 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.54992 # 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 2.873041 -0.729143 0.512354 2 6 0 1.907855 -1.416553 -0.127570 3 6 0 0.820347 -0.744201 -0.859201 4 6 0 0.820348 0.744204 -0.859200 5 6 0 1.907857 1.416552 -0.127567 6 6 0 2.873042 0.729140 0.512356 7 1 0 3.677619 -1.229098 1.050116 8 1 0 1.893551 -2.506720 -0.132996 9 1 0 1.893554 2.506720 -0.132991 10 1 0 3.677621 1.229093 1.050118 11 16 0 -2.000544 0.000000 0.679506 12 6 0 -0.120332 1.471458 -1.485555 13 6 0 -0.120334 -1.471453 -1.485559 14 8 0 -3.155651 0.000001 -0.122166 15 8 0 -1.637302 -0.000004 2.035890 16 1 0 -0.130084 2.551761 -1.489305 17 1 0 -0.935088 1.046054 -2.055140 18 1 0 -0.130086 -2.551756 -1.489311 19 1 0 -0.935088 -1.046046 -2.055144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346707 0.000000 3 C 2.468794 1.473098 0.000000 4 C 2.874971 2.527216 1.488404 0.000000 5 C 2.438255 2.833105 2.527216 1.473098 0.000000 6 C 1.458282 2.438255 2.874971 2.468794 1.346707 7 H 1.089261 2.134044 3.470536 3.962752 3.393886 8 H 2.129709 1.090275 2.187605 3.499663 3.923302 9 H 3.441899 3.923302 3.499663 2.187605 1.090275 10 H 2.184314 3.393886 3.962752 3.470536 2.134044 11 S 4.930661 4.234805 3.298314 3.298315 4.234806 12 C 4.218361 3.781306 2.487235 1.343912 2.441454 13 C 3.674639 2.441454 1.343912 2.487235 3.781306 14 O 6.105685 5.257922 4.111644 4.111644 5.257924 15 O 4.816222 4.388087 3.869809 3.869810 4.388090 16 H 4.877471 4.664229 3.487652 2.137199 2.701154 17 H 4.923941 4.226380 2.777919 2.145447 3.454728 18 H 4.043187 2.701154 2.137199 3.487652 4.664229 19 H 4.603729 3.454728 2.145447 2.777919 4.226380 6 7 8 9 10 6 C 0.000000 7 H 2.184314 0.000000 8 H 3.441899 2.492984 0.000000 9 H 2.129709 4.305690 5.013439 0.000000 10 H 1.089261 2.458192 4.305690 2.492984 0.000000 11 S 4.930661 5.821475 4.701891 4.701893 5.821475 12 C 3.674639 5.305381 4.659510 2.637600 4.573054 13 C 4.218361 4.573054 2.637600 4.659510 5.305381 14 O 6.105686 7.041201 5.637216 5.637218 7.041202 15 O 4.816224 5.543538 4.842997 4.843001 5.543540 16 H 4.043187 5.936511 5.614526 2.436540 4.764109 17 H 4.603729 6.007994 4.931332 3.718793 5.563561 18 H 4.877472 4.764109 2.436540 5.614526 5.936511 19 H 4.923941 5.563561 3.718793 4.931332 6.007994 11 12 13 14 15 11 S 0.000000 12 C 3.223022 0.000000 13 C 3.223021 2.942910 0.000000 14 O 1.406041 3.638292 3.638292 0.000000 15 O 1.404180 4.106941 4.106940 2.638672 0.000000 16 H 3.835863 1.080354 4.023228 4.187434 4.605455 17 H 3.115720 1.081306 2.706674 3.124342 4.280639 18 H 3.835862 4.023228 1.080354 4.187433 4.605452 19 H 3.115721 2.706674 1.081306 3.124343 4.280639 16 17 18 19 16 H 0.000000 17 H 1.798710 0.000000 18 H 5.103518 3.729936 0.000000 19 H 3.729936 2.092100 1.798710 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625987 0.6064895 0.6000159 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6740908795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.117163017779E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035476 -0.000005679 0.000075399 2 6 0.000106922 0.000008598 -0.000113391 3 6 0.000230810 -0.000005149 -0.000307411 4 6 0.000230791 0.000005152 -0.000307377 5 6 0.000106916 -0.000008598 -0.000113367 6 6 -0.000035463 0.000005681 0.000075372 7 1 -0.000015466 0.000001296 0.000016788 8 1 0.000009719 0.000000924 -0.000011302 9 1 0.000009719 -0.000000925 -0.000011298 10 1 -0.000015463 -0.000001297 0.000016782 11 16 -0.000593210 0.000000020 0.001027211 12 6 0.000348366 -0.000009047 -0.000472882 13 6 0.000348356 0.000009051 -0.000472863 14 8 -0.000034697 -0.000000017 0.000163743 15 8 -0.000795411 -0.000000007 0.000616851 16 1 0.000029833 -0.000000792 -0.000042689 17 1 0.000036962 -0.000001009 -0.000048444 18 1 0.000029844 0.000000792 -0.000042701 19 1 0.000036948 0.000001006 -0.000048421 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027211 RMS 0.000248184 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 = 0.004843586 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.79423 # 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 2.872414 -0.729146 0.514186 2 6 0 1.910260 -1.416546 -0.130292 3 6 0 0.825759 -0.744192 -0.866392 4 6 0 0.825759 0.744195 -0.866390 5 6 0 1.910262 1.416546 -0.130288 6 6 0 2.872415 0.729143 0.514188 7 1 0 3.674581 -1.229090 1.055537 8 1 0 1.896227 -2.506712 -0.136161 9 1 0 1.896229 2.506711 -0.136154 10 1 0 3.674583 1.229085 1.055539 11 16 0 -2.005745 0.000000 0.688454 12 6 0 -0.112251 1.471372 -1.496758 13 6 0 -0.112252 -1.471367 -1.496762 14 8 0 -3.156442 0.000000 -0.119518 15 8 0 -1.651255 -0.000004 2.047180 16 1 0 -0.121836 2.551641 -1.501193 17 1 0 -0.925312 1.045565 -2.068436 18 1 0 -0.121838 -2.551636 -1.501200 19 1 0 -0.925313 -1.045558 -2.068438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346704 0.000000 3 C 2.468809 1.473108 0.000000 4 C 2.874981 2.527209 1.488387 0.000000 5 C 2.438253 2.833092 2.527209 1.473108 0.000000 6 C 1.458288 2.438253 2.874981 2.468809 1.346704 7 H 1.089256 2.134047 3.470551 3.962757 3.393876 8 H 2.129703 1.090271 2.187605 3.499647 3.923287 9 H 3.441896 3.923287 3.499647 2.187605 1.090271 10 H 2.184309 3.393876 3.962757 3.470551 2.134047 11 S 4.935429 4.244060 3.314933 3.314933 4.244061 12 C 4.218341 3.781250 2.487156 1.343880 2.441476 13 C 3.674648 2.441476 1.343880 2.487156 3.781250 14 O 6.105763 5.261007 4.119413 4.119414 5.261008 15 O 4.831698 4.408216 3.895936 3.895937 4.408218 16 H 4.877586 4.664257 3.487610 2.137235 2.701340 17 H 4.923642 4.225975 2.777479 2.145225 3.454637 18 H 4.043364 2.701340 2.137235 3.487610 4.664257 19 H 4.603563 3.454637 2.145225 2.777479 4.225975 6 7 8 9 10 6 C 0.000000 7 H 2.184309 0.000000 8 H 3.441896 2.492991 0.000000 9 H 2.129703 4.305680 5.013423 0.000000 10 H 1.089256 2.458176 4.305680 2.492991 0.000000 11 S 4.935429 5.823359 4.710517 4.710518 5.823360 12 C 3.674648 5.305356 4.659437 2.637644 4.573077 13 C 4.218341 4.573077 2.637644 4.659437 5.305356 14 O 6.105763 7.039481 5.640332 5.640333 7.039482 15 O 4.831699 5.555046 4.861603 4.861606 5.555048 16 H 4.043364 5.936630 5.614519 2.436788 4.764328 17 H 4.603563 6.007685 4.930866 3.718838 5.563446 18 H 4.877586 4.764328 2.436788 5.614519 5.936630 19 H 4.923642 5.563446 3.718838 4.930866 6.007685 11 12 13 14 15 11 S 0.000000 12 C 3.244289 0.000000 13 C 3.244288 2.942738 0.000000 14 O 1.406031 3.650866 3.650865 0.000000 15 O 1.404208 4.134366 4.134364 2.638213 0.000000 16 H 3.854159 1.080321 4.023022 4.198658 4.630439 17 H 3.140221 1.081293 2.706072 3.141565 4.307959 18 H 3.854159 4.023022 1.080321 4.198656 4.630437 19 H 3.140220 2.706072 1.081293 3.141563 4.307957 16 17 18 19 16 H 0.000000 17 H 1.798778 0.000000 18 H 5.103278 3.729234 0.000000 19 H 3.729234 2.091123 1.798778 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532795 0.6048610 0.5970358 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3829933225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.118263349715E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.46D-08 Max=3.12D-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 -0.000031820 -0.000005421 0.000067900 2 6 0.000103218 0.000008329 -0.000109320 3 6 0.000222317 -0.000005125 -0.000294320 4 6 0.000222337 0.000005125 -0.000294355 5 6 0.000103223 -0.000008328 -0.000109342 6 6 -0.000031833 0.000005419 0.000067925 7 1 -0.000014584 0.000001247 0.000015492 8 1 0.000009313 0.000000890 -0.000010767 9 1 0.000009314 -0.000000889 -0.000010772 10 1 -0.000014586 -0.000001246 0.000015497 11 16 -0.000575725 -0.000000017 0.000993120 12 6 0.000336074 -0.000008584 -0.000451950 13 6 0.000336083 0.000008582 -0.000451968 14 8 -0.000026853 0.000000013 0.000154110 15 8 -0.000775820 0.000000001 0.000592748 16 1 0.000028738 -0.000000718 -0.000040621 17 1 0.000035933 -0.000000830 -0.000046374 18 1 0.000028726 0.000000719 -0.000040608 19 1 0.000035945 0.000000834 -0.000046395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993120 RMS 0.000239592 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 = 0.004972017 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.03855 # 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 2.871841 -0.729148 0.515907 2 6 0 1.912675 -1.416539 -0.133016 3 6 0 0.831174 -0.744182 -0.873535 4 6 0 0.831175 0.744185 -0.873533 5 6 0 1.912677 1.416539 -0.133013 6 6 0 2.871842 0.729145 0.515908 7 1 0 3.671624 -1.229083 1.060772 8 1 0 1.898894 -2.506702 -0.139291 9 1 0 1.898898 2.506702 -0.139286 10 1 0 3.671625 1.229078 1.060775 11 16 0 -2.010974 0.000000 0.697426 12 6 0 -0.104167 1.471294 -1.507872 13 6 0 -0.104168 -1.471288 -1.507876 14 8 0 -3.157135 0.000001 -0.116954 15 8 0 -1.665368 -0.000004 2.058469 16 1 0 -0.113597 2.551531 -1.512930 17 1 0 -0.915490 1.045117 -2.081714 18 1 0 -0.113599 -2.551525 -1.512937 19 1 0 -0.915490 -1.045109 -2.081719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346702 0.000000 3 C 2.468825 1.473118 0.000000 4 C 2.874991 2.527200 1.488368 0.000000 5 C 2.438250 2.833078 2.527200 1.473118 0.000000 6 C 1.458293 2.438250 2.874991 2.468825 1.346702 7 H 1.089250 2.134050 3.470566 3.962761 3.393867 8 H 2.129697 1.090268 2.187605 3.499629 3.923270 9 H 3.441892 3.923270 3.499629 2.187605 1.090268 10 H 2.184304 3.393867 3.962761 3.470566 2.134050 11 S 4.940292 4.253379 3.331596 3.331596 4.253381 12 C 4.218322 3.781198 2.487083 1.343851 2.441494 13 C 3.674656 2.441494 1.343851 2.487083 3.781198 14 O 6.105794 5.264012 4.127086 4.127086 5.264013 15 O 4.847413 4.428495 3.922139 3.922140 4.428498 16 H 4.877691 4.664281 3.487570 2.137269 2.701511 17 H 4.923365 4.225600 2.777071 2.145018 3.454551 18 H 4.043528 2.701511 2.137269 3.487570 4.664281 19 H 4.603408 3.454551 2.145018 2.777071 4.225600 6 7 8 9 10 6 C 0.000000 7 H 2.184304 0.000000 8 H 3.441892 2.492997 0.000000 9 H 2.129697 4.305669 5.013404 0.000000 10 H 1.089250 2.458161 4.305669 2.492997 0.000000 11 S 4.940292 5.825339 4.719186 4.719188 5.825340 12 C 3.674656 5.305333 4.659369 2.637682 4.573097 13 C 4.218322 4.573097 2.637682 4.659369 5.305333 14 O 6.105795 7.037729 5.643359 5.643361 7.037730 15 O 4.847414 5.566823 4.880333 4.880338 5.566824 16 H 4.043528 5.936739 5.614510 2.437014 4.764530 17 H 4.603408 6.007397 4.930435 3.718876 5.563336 18 H 4.877691 4.764530 2.437015 5.614510 5.936739 19 H 4.923365 5.563336 3.718876 4.930435 6.007397 11 12 13 14 15 11 S 0.000000 12 C 3.265572 0.000000 13 C 3.265571 2.942582 0.000000 14 O 1.406024 3.663328 3.663327 0.000000 15 O 1.404237 4.161833 4.161831 2.637771 0.000000 16 H 3.872470 1.080290 4.022833 4.209772 4.655450 17 H 3.164803 1.081281 2.705518 3.158722 4.335402 18 H 3.872469 4.022833 1.080290 4.209771 4.655447 19 H 3.164804 2.705518 1.081281 3.158722 4.335402 16 17 18 19 16 H 0.000000 17 H 1.798842 0.000000 18 H 5.103056 3.728589 0.000000 19 H 3.728589 2.090226 1.798842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441462 0.6032048 0.5940620 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0937702295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.119324325457E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.71D-09 Max=7.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028671 -0.000005179 0.000061290 2 6 0.000099843 0.000008083 -0.000105704 3 6 0.000214476 -0.000005069 -0.000282302 4 6 0.000214456 0.000005072 -0.000282267 5 6 0.000099840 -0.000008083 -0.000105684 6 6 -0.000028660 0.000005181 0.000061267 7 1 -0.000013808 0.000001202 0.000014344 8 1 0.000008950 0.000000859 -0.000010307 9 1 0.000008948 -0.000000859 -0.000010302 10 1 -0.000013805 -0.000001203 0.000014339 11 16 -0.000558781 0.000000024 0.000960947 12 6 0.000324428 -0.000008193 -0.000432459 13 6 0.000324417 0.000008197 -0.000432438 14 8 -0.000019603 -0.000000020 0.000145658 15 8 -0.000757295 -0.000000007 0.000569875 16 1 0.000027680 -0.000000659 -0.000038691 17 1 0.000034951 -0.000000692 -0.000044443 18 1 0.000027693 0.000000659 -0.000038703 19 1 0.000034939 0.000000687 -0.000044423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960947 RMS 0.000231520 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 = 0.005120843 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.28286 # 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 2.871316 -0.729150 0.517524 2 6 0 1.915102 -1.416531 -0.135746 3 6 0 0.836594 -0.744172 -0.880635 4 6 0 0.836594 0.744175 -0.880633 5 6 0 1.915103 1.416531 -0.135743 6 6 0 2.871317 0.729147 0.517526 7 1 0 3.668739 -1.229076 1.065837 8 1 0 1.901560 -2.506692 -0.142402 9 1 0 1.901563 2.506692 -0.142395 10 1 0 3.668740 1.229071 1.065839 11 16 0 -2.016225 0.000000 0.706419 12 6 0 -0.096084 1.471221 -1.518896 13 6 0 -0.096085 -1.471216 -1.518900 14 8 0 -3.157732 0.000000 -0.114465 15 8 0 -1.679640 -0.000004 2.069752 16 1 0 -0.105371 2.551428 -1.524524 17 1 0 -0.905631 1.044702 -2.094966 18 1 0 -0.105373 -2.551422 -1.524530 19 1 0 -0.905633 -1.044694 -2.094968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346700 0.000000 3 C 2.468840 1.473128 0.000000 4 C 2.875000 2.527189 1.488347 0.000000 5 C 2.438247 2.833062 2.527189 1.473128 0.000000 6 C 1.458297 2.438247 2.875000 2.468840 1.346700 7 H 1.089245 2.134053 3.470580 3.962765 3.393857 8 H 2.129691 1.090265 2.187605 3.499610 3.923252 9 H 3.441887 3.923252 3.499610 2.187605 1.090265 10 H 2.184299 3.393857 3.962765 3.470580 2.134053 11 S 4.945240 4.262761 3.348299 3.348299 4.262761 12 C 4.218306 3.781148 2.487013 1.343824 2.441511 13 C 3.674664 2.441511 1.343824 2.487013 3.781148 14 O 6.105775 5.266940 4.134664 4.134664 5.266941 15 O 4.863359 4.448925 3.948417 3.948418 4.448927 16 H 4.877788 4.664301 3.487530 2.137301 2.701669 17 H 4.923107 4.225250 2.776692 2.144824 3.454469 18 H 4.043679 2.701669 2.137301 3.487530 4.664301 19 H 4.603262 3.454469 2.144824 2.776692 4.225251 6 7 8 9 10 6 C 0.000000 7 H 2.184299 0.000000 8 H 3.441887 2.493003 0.000000 9 H 2.129691 4.305658 5.013384 0.000000 10 H 1.089245 2.458146 4.305658 2.493003 0.000000 11 S 4.945240 5.827402 4.727900 4.727901 5.827403 12 C 3.674664 5.305312 4.659304 2.637716 4.573116 13 C 4.218305 4.573116 2.637716 4.659304 5.305312 14 O 6.105775 7.035939 5.646302 5.646304 7.035940 15 O 4.863360 5.578854 4.899194 4.899197 5.578856 16 H 4.043679 5.936840 5.614500 2.437224 4.764716 17 H 4.603262 6.007129 4.930033 3.718909 5.563232 18 H 4.877788 4.764716 2.437224 5.614500 5.936840 19 H 4.923107 5.563232 3.718909 4.930033 6.007129 11 12 13 14 15 11 S 0.000000 12 C 3.286862 0.000000 13 C 3.286861 2.942437 0.000000 14 O 1.406019 3.675678 3.675676 0.000000 15 O 1.404267 4.189337 4.189335 2.637339 0.000000 16 H 3.890790 1.080261 4.022658 4.220777 4.680485 17 H 3.189447 1.081269 2.705006 3.175806 4.362955 18 H 3.890790 4.022658 1.080261 4.220775 4.680482 19 H 3.189447 2.705006 1.081269 3.175804 4.362953 16 17 18 19 16 H 0.000000 17 H 1.798901 0.000000 18 H 5.102850 3.727991 0.000000 19 H 3.727991 2.089396 1.798901 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351980 0.6015220 0.5910956 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8065029744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.120348218833E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.66D-09 Max=6.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025907 -0.000004991 0.000055309 2 6 0.000096712 0.000007861 -0.000102348 3 6 0.000207031 -0.000005019 -0.000270975 4 6 0.000207050 0.000005018 -0.000271010 5 6 0.000096714 -0.000007860 -0.000102367 6 6 -0.000025917 0.000004990 0.000055329 7 1 -0.000013107 0.000001163 0.000013291 8 1 0.000008619 0.000000833 -0.000009892 9 1 0.000008621 -0.000000832 -0.000009897 10 1 -0.000013108 -0.000001162 0.000013294 11 16 -0.000542160 -0.000000005 0.000930235 12 6 0.000313229 -0.000007880 -0.000414030 13 6 0.000313239 0.000007878 -0.000414049 14 8 -0.000012786 0.000000007 0.000138097 15 8 -0.000739511 -0.000000004 0.000547935 16 1 0.000026690 -0.000000611 -0.000036915 17 1 0.000033951 -0.000000569 -0.000042543 18 1 0.000026677 0.000000611 -0.000036903 19 1 0.000033963 0.000000574 -0.000042562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930235 RMS 0.000223838 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 = 0.005293073 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.52717 # 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 2.870835 -0.729152 0.519046 2 6 0 1.917540 -1.416522 -0.138485 3 6 0 0.842017 -0.744161 -0.887694 4 6 0 0.842018 0.744164 -0.887692 5 6 0 1.917542 1.416522 -0.138482 6 6 0 2.870836 0.729149 0.519048 7 1 0 3.665918 -1.229069 1.070742 8 1 0 1.904226 -2.506681 -0.145498 9 1 0 1.904230 2.506681 -0.145493 10 1 0 3.665920 1.229064 1.070745 11 16 0 -2.021494 0.000000 0.715430 12 6 0 -0.088005 1.471153 -1.529830 13 6 0 -0.088006 -1.471148 -1.529835 14 8 0 -3.158229 0.000001 -0.112045 15 8 0 -1.694069 -0.000004 2.081026 16 1 0 -0.097160 2.551331 -1.535980 17 1 0 -0.895747 1.044315 -2.108174 18 1 0 -0.097163 -2.551325 -1.535987 19 1 0 -0.895747 -1.044307 -2.108178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.468855 1.473137 0.000000 4 C 2.875008 2.527177 1.488326 0.000000 5 C 2.438243 2.833044 2.527177 1.473137 0.000000 6 C 1.458301 2.438243 2.875008 2.468855 1.346698 7 H 1.089240 2.134057 3.470594 3.962768 3.393847 8 H 2.129686 1.090263 2.187606 3.499590 3.923232 9 H 3.441882 3.923232 3.499590 2.187606 1.090263 10 H 2.184294 3.393847 3.962768 3.470594 2.134057 11 S 4.950264 4.272200 3.365037 3.365038 4.272201 12 C 4.218290 3.781101 2.486946 1.343800 2.441527 13 C 3.674672 2.441527 1.343800 2.486946 3.781101 14 O 6.105699 5.269788 4.142147 4.142148 5.269790 15 O 4.879527 4.469505 3.974771 3.974772 4.469508 16 H 4.877878 4.664318 3.487492 2.137331 2.701817 17 H 4.922866 4.224923 2.776336 2.144643 3.454391 18 H 4.043821 2.701817 2.137331 3.487492 4.664318 19 H 4.603126 3.454391 2.144643 2.776336 4.224923 6 7 8 9 10 6 C 0.000000 7 H 2.184294 0.000000 8 H 3.441882 2.493009 0.000000 9 H 2.129686 4.305648 5.013362 0.000000 10 H 1.089240 2.458133 4.305648 2.493009 0.000000 11 S 4.950264 5.829538 4.736657 4.736660 5.829539 12 C 3.674672 5.305292 4.659241 2.637747 4.573134 13 C 4.218290 4.573134 2.637747 4.659241 5.305292 14 O 6.105699 7.034102 5.649162 5.649164 7.034103 15 O 4.879529 5.591130 4.918187 4.918192 5.591132 16 H 4.043821 5.936934 5.614488 2.437419 4.764890 17 H 4.603126 6.006877 4.929657 3.718939 5.563135 18 H 4.877878 4.764890 2.437419 5.614488 5.936934 19 H 4.922866 5.563135 3.718939 4.929657 6.006877 11 12 13 14 15 11 S 0.000000 12 C 3.308152 0.000000 13 C 3.308151 2.942301 0.000000 14 O 1.406016 3.687911 3.687910 0.000000 15 O 1.404301 4.216875 4.216873 2.636916 0.000000 16 H 3.909117 1.080234 4.022494 4.231669 4.705546 17 H 3.214131 1.081259 2.704528 3.192797 4.390595 18 H 3.909116 4.022494 1.080234 4.231667 4.705543 19 H 3.214132 2.704528 1.081259 3.192797 4.390595 16 17 18 19 16 H 0.000000 17 H 1.798957 0.000000 18 H 5.102656 3.727434 0.000000 19 H 3.727434 2.088621 1.798957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264342 0.5998136 0.5881377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5212688943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.121336712477E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023488 -0.000004841 0.000049907 2 6 0.000093757 0.000007658 -0.000099244 3 6 0.000199935 -0.000004961 -0.000260297 4 6 0.000199917 0.000004964 -0.000260264 5 6 0.000093756 -0.000007658 -0.000099226 6 6 -0.000023480 0.000004842 0.000049889 7 1 -0.000012470 0.000001127 0.000012328 8 1 0.000008322 0.000000809 -0.000009530 9 1 0.000008320 -0.000000809 -0.000009524 10 1 -0.000012469 -0.000001127 0.000012326 11 16 -0.000525695 0.000000019 0.000900597 12 6 0.000302358 -0.000007601 -0.000396466 13 6 0.000302345 0.000007606 -0.000396443 14 8 -0.000006256 -0.000000017 0.000131195 15 8 -0.000722198 -0.000000004 0.000526657 16 1 0.000025700 -0.000000574 -0.000035212 17 1 0.000032973 -0.000000478 -0.000040744 18 1 0.000025713 0.000000574 -0.000035224 19 1 0.000032961 0.000000473 -0.000040724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900597 RMS 0.000216437 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 = 0.005492787 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.77148 # 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 2.870395 -0.729153 0.520476 2 6 0 1.919992 -1.416513 -0.141237 3 6 0 0.847445 -0.744150 -0.894714 4 6 0 0.847446 0.744153 -0.894712 5 6 0 1.919993 1.416513 -0.141233 6 6 0 2.870396 0.729150 0.520478 7 1 0 3.663159 -1.229062 1.075498 8 1 0 1.906898 -2.506670 -0.148589 9 1 0 1.906900 2.506669 -0.148582 10 1 0 3.663160 1.229057 1.075501 11 16 0 -2.026776 0.000000 0.724459 12 6 0 -0.079933 1.471089 -1.540676 13 6 0 -0.079935 -1.471083 -1.540680 14 8 0 -3.158624 0.000000 -0.109690 15 8 0 -1.708658 -0.000004 2.092290 16 1 0 -0.088968 2.551238 -1.547304 17 1 0 -0.885844 1.043951 -2.121332 18 1 0 -0.088971 -2.551233 -1.547311 19 1 0 -0.885845 -1.043943 -2.121334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468869 1.473145 0.000000 4 C 2.875015 2.527164 1.488303 0.000000 5 C 2.438238 2.833026 2.527164 1.473145 0.000000 6 C 1.458304 2.438238 2.875015 2.468869 1.346697 7 H 1.089235 2.134060 3.470608 3.962770 3.393837 8 H 2.129680 1.090260 2.187606 3.499569 3.923211 9 H 3.441876 3.923211 3.499569 2.187606 1.090260 10 H 2.184289 3.393837 3.962770 3.470608 2.134060 11 S 4.955357 4.281696 3.381809 3.381809 4.281696 12 C 4.218276 3.781055 2.486881 1.343777 2.441542 13 C 3.674680 2.441541 1.343777 2.486882 3.781055 14 O 6.105559 5.272556 4.149532 4.149532 5.272557 15 O 4.895915 4.490238 4.001201 4.001202 4.490240 16 H 4.877962 4.664332 3.487453 2.137359 2.701956 17 H 4.922639 4.224615 2.776002 2.144473 3.454318 18 H 4.043954 2.701956 2.137359 3.487453 4.664332 19 H 4.602998 3.454318 2.144474 2.776002 4.224615 6 7 8 9 10 6 C 0.000000 7 H 2.184289 0.000000 8 H 3.441876 2.493014 0.000000 9 H 2.129680 4.305637 5.013339 0.000000 10 H 1.089235 2.458119 4.305637 2.493014 0.000000 11 S 4.955357 5.831739 4.745461 4.745462 5.831740 12 C 3.674680 5.305273 4.659181 2.637776 4.573151 13 C 4.218276 4.573151 2.637776 4.659181 5.305273 14 O 6.105559 7.032211 5.651940 5.651942 7.032211 15 O 4.895916 5.603647 4.937323 4.937326 5.603649 16 H 4.043954 5.937021 5.614474 2.437602 4.765054 17 H 4.602998 6.006641 4.929303 3.718966 5.563042 18 H 4.877962 4.765054 2.437602 5.614474 5.937021 19 H 4.922639 5.563042 3.718966 4.929303 6.006641 11 12 13 14 15 11 S 0.000000 12 C 3.329435 0.000000 13 C 3.329434 2.942172 0.000000 14 O 1.406017 3.700022 3.700020 0.000000 15 O 1.404336 4.244443 4.244441 2.636497 0.000000 16 H 3.927445 1.080208 4.022337 4.242445 4.730632 17 H 3.238840 1.081249 2.704079 3.209683 4.418311 18 H 3.927445 4.022337 1.080208 4.242442 4.730629 19 H 3.238839 2.704079 1.081249 3.209681 4.418309 16 17 18 19 16 H 0.000000 17 H 1.799009 0.000000 18 H 5.102471 3.726910 0.000000 19 H 3.726910 2.087895 1.799009 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178538 0.5980806 0.5851893 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2381414430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_IRC.chk" B after Tr= 0.000374 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122290996428E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021297 -0.000004677 0.000044900 2 6 0.000090922 0.000007461 -0.000096272 3 6 0.000192995 -0.000004898 -0.000249945 4 6 0.000193010 0.000004896 -0.000249975 5 6 0.000090924 -0.000007460 -0.000096291 6 6 -0.000021305 0.000004677 0.000044917 7 1 -0.000011880 0.000001094 0.000011427 8 1 0.000008036 0.000000788 -0.000009183 9 1 0.000008040 -0.000000788 -0.000009191 10 1 -0.000011881 -0.000001094 0.000011429 11 16 -0.000509291 -0.000000001 0.000871732 12 6 0.000291633 -0.000007372 -0.000379473 13 6 0.000291643 0.000007369 -0.000379491 14 8 0.000000135 0.000000005 0.000124777 15 8 -0.000705128 -0.000000007 0.000505779 16 1 0.000024766 -0.000000541 -0.000033618 17 1 0.000031958 -0.000000388 -0.000038948 18 1 0.000024754 0.000000542 -0.000033608 19 1 0.000031968 0.000000394 -0.000038965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871732 RMS 0.000209226 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 = 0.005718407 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.01580 # 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 2.869994 -0.729155 0.521818 2 6 0 1.922457 -1.416504 -0.144003 3 6 0 0.852876 -0.744138 -0.901698 4 6 0 0.852877 0.744141 -0.901696 5 6 0 1.922459 1.416503 -0.144001 6 6 0 2.869995 0.729152 0.521819 7 1 0 3.660455 -1.229056 1.080112 8 1 0 1.909576 -2.506658 -0.151678 9 1 0 1.909580 2.506658 -0.151674 10 1 0 3.660456 1.229051 1.080114 11 16 0 -2.032069 0.000000 0.733505 12 6 0 -0.071873 1.471026 -1.551431 13 6 0 -0.071874 -1.471021 -1.551435 14 8 0 -3.158911 0.000000 -0.107401 15 8 0 -1.723408 -0.000005 2.103541 16 1 0 -0.080797 2.551150 -1.558501 17 1 0 -0.875934 1.043608 -2.134422 18 1 0 -0.080800 -2.551144 -1.558508 19 1 0 -0.875934 -1.043600 -2.134427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468884 1.473153 0.000000 4 C 2.875022 2.527150 1.488279 0.000000 5 C 2.438234 2.833007 2.527150 1.473153 0.000000 6 C 1.458306 2.438234 2.875022 2.468884 1.346697 7 H 1.089230 2.134064 3.470621 3.962772 3.393827 8 H 2.129676 1.090257 2.187606 3.499548 3.923190 9 H 3.441870 3.923190 3.499548 2.187606 1.090257 10 H 2.184283 3.393827 3.962772 3.470621 2.134064 11 S 4.960514 4.291245 3.398608 3.398609 4.291246 12 C 4.218262 3.781010 2.486819 1.343756 2.441556 13 C 3.674688 2.441556 1.343756 2.486819 3.781010 14 O 6.105348 5.275237 4.156812 4.156813 5.275239 15 O 4.912519 4.511126 4.027708 4.027710 4.511129 16 H 4.878042 4.664344 3.487414 2.137386 2.702087 17 H 4.922426 4.224324 2.775686 2.144314 3.454249 18 H 4.044080 2.702087 2.137386 3.487414 4.664344 19 H 4.602878 3.454249 2.144314 2.775685 4.224324 6 7 8 9 10 6 C 0.000000 7 H 2.184283 0.000000 8 H 3.441870 2.493020 0.000000 9 H 2.129676 4.305626 5.013316 0.000000 10 H 1.089230 2.458106 4.305626 2.493020 0.000000 11 S 4.960514 5.833999 4.754308 4.754310 5.833999 12 C 3.674688 5.305255 4.659122 2.637804 4.573168 13 C 4.218262 4.573168 2.637804 4.659122 5.305255 14 O 6.105349 7.030257 5.654631 5.654634 7.030258 15 O 4.912521 5.616400 4.956601 4.956606 5.616402 16 H 4.044080 5.937103 5.614459 2.437774 4.765209 17 H 4.602878 6.006418 4.928968 3.718991 5.562955 18 H 4.878042 4.765209 2.437774 5.614459 5.937103 19 H 4.922426 5.562955 3.718991 4.928968 6.006417 11 12 13 14 15 11 S 0.000000 12 C 3.350704 0.000000 13 C 3.350704 2.942047 0.000000 14 O 1.406021 3.712000 3.711999 0.000000 15 O 1.404375 4.272039 4.272037 2.636082 0.000000 16 H 3.945772 1.080184 4.022187 4.253098 4.755745 17 H 3.263552 1.081240 2.703654 3.226440 4.446085 18 H 3.945771 4.022187 1.080184 4.253095 4.755741 19 H 3.263554 2.703654 1.081240 3.226441 4.446085 16 17 18 19 16 H 0.000000 17 H 1.799058 0.000000 18 H 5.102294 3.726414 0.000000 19 H 3.726414 2.087208 1.799058 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094563 0.5963240 0.5822515 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9571945452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_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) = -0.123211861637E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019312 -0.000004536 0.000040271 2 6 0.000088168 0.000007272 -0.000093432 3 6 0.000186197 -0.000004807 -0.000239937 4 6 0.000186183 0.000004812 -0.000239909 5 6 0.000088167 -0.000007271 -0.000093414 6 6 -0.000019302 0.000004537 0.000040252 7 1 -0.000011326 0.000001065 0.000010580 8 1 0.000007771 0.000000767 -0.000008875 9 1 0.000007767 -0.000000768 -0.000008867 10 1 -0.000011324 -0.000001066 0.000010578 11 16 -0.000492796 0.000000019 0.000843318 12 6 0.000281007 -0.000007143 -0.000362955 13 6 0.000280995 0.000007148 -0.000362934 14 8 0.000006407 -0.000000017 0.000118663 15 8 -0.000688113 -0.000000005 0.000485207 16 1 0.000023813 -0.000000516 -0.000032059 17 1 0.000030941 -0.000000325 -0.000037218 18 1 0.000023826 0.000000515 -0.000032067 19 1 0.000030931 0.000000319 -0.000037201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843318 RMS 0.000202131 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 = 0.005963144 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.26011 # 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 2.869630 -0.729155 0.523073 2 6 0 1.924938 -1.416494 -0.146788 3 6 0 0.858309 -0.744126 -0.908645 4 6 0 0.858310 0.744129 -0.908643 5 6 0 1.924939 1.416494 -0.146784 6 6 0 2.869631 0.729152 0.523075 7 1 0 3.657806 -1.229049 1.084585 8 1 0 1.912264 -2.506646 -0.154775 9 1 0 1.912267 2.506646 -0.154768 10 1 0 3.657807 1.229044 1.084588 11 16 0 -2.037368 0.000000 0.742569 12 6 0 -0.063827 1.470965 -1.562095 13 6 0 -0.063829 -1.470960 -1.562098 14 8 0 -3.159083 0.000000 -0.105176 15 8 0 -1.738324 -0.000005 2.114777 16 1 0 -0.072651 2.551064 -1.569572 17 1 0 -0.866024 1.043281 -2.147440 18 1 0 -0.072654 -2.551059 -1.569579 19 1 0 -0.866025 -1.043274 -2.147442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346696 0.000000 3 C 2.468898 1.473161 0.000000 4 C 2.875029 2.527135 1.488255 0.000000 5 C 2.438229 2.832988 2.527135 1.473161 0.000000 6 C 1.458308 2.438229 2.875029 2.468898 1.346696 7 H 1.089225 2.134068 3.470634 3.962773 3.393817 8 H 2.129671 1.090255 2.187606 3.499525 3.923168 9 H 3.441863 3.923168 3.499525 2.187606 1.090255 10 H 2.184277 3.393817 3.962773 3.470634 2.134068 11 S 4.965731 4.300847 3.415433 3.415433 4.300847 12 C 4.218250 3.780966 2.486757 1.343736 2.441570 13 C 3.674697 2.441570 1.343736 2.486757 3.780966 14 O 6.105059 5.277827 4.163979 4.163980 5.277828 15 O 4.929343 4.532174 4.054294 4.054295 4.532176 16 H 4.878117 4.664354 3.487376 2.137412 2.702211 17 H 4.922224 4.224047 2.775385 2.144163 3.454184 18 H 4.044201 2.702211 2.137412 3.487376 4.664354 19 H 4.602765 3.454184 2.144163 2.775385 4.224047 6 7 8 9 10 6 C 0.000000 7 H 2.184277 0.000000 8 H 3.441863 2.493026 0.000000 9 H 2.129671 4.305615 5.013292 0.000000 10 H 1.089225 2.458094 4.305615 2.493026 0.000000 11 S 4.965731 5.836313 4.763203 4.763203 5.836313 12 C 3.674697 5.305238 4.659064 2.637831 4.573185 13 C 4.218250 4.573185 2.637831 4.659064 5.305238 14 O 6.105060 7.028233 5.657234 5.657236 7.028234 15 O 4.929344 5.629392 4.976034 4.976037 5.629394 16 H 4.044201 5.937181 5.614443 2.437939 4.765357 17 H 4.602765 6.006206 4.928649 3.719016 5.562873 18 H 4.878117 4.765357 2.437938 5.614443 5.937181 19 H 4.922224 5.562873 3.719015 4.928650 6.006206 11 12 13 14 15 11 S 0.000000 12 C 3.371954 0.000000 13 C 3.371954 2.941926 0.000000 14 O 1.406028 3.723836 3.723834 0.000000 15 O 1.404416 4.299660 4.299658 2.635669 0.000000 16 H 3.964093 1.080161 4.022041 4.263619 4.780884 17 H 3.288257 1.081232 2.703248 3.243054 4.473907 18 H 3.964093 4.022041 1.080161 4.263616 4.780880 19 H 3.288256 2.703248 1.081232 3.243051 4.473905 16 17 18 19 16 H 0.000000 17 H 1.799105 0.000000 18 H 5.102123 3.725941 0.000000 19 H 3.725942 2.086555 1.799105 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012413 0.5945443 0.5793252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6784982427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_IRC.chk" B after Tr= 0.000376 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124099785428E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=6.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017443 -0.000004427 0.000035866 2 6 0.000085454 0.000007096 -0.000090606 3 6 0.000179408 -0.000004743 -0.000230055 4 6 0.000179423 0.000004739 -0.000230085 5 6 0.000085454 -0.000007095 -0.000090624 6 6 -0.000017450 0.000004427 0.000035883 7 1 -0.000010793 0.000001036 0.000009770 8 1 0.000007511 0.000000748 -0.000008565 9 1 0.000007514 -0.000000748 -0.000008572 10 1 -0.000010794 -0.000001036 0.000009771 11 16 -0.000476192 0.000000001 0.000815187 12 6 0.000270354 -0.000006940 -0.000346685 13 6 0.000270365 0.000006937 -0.000346704 14 8 0.000012673 0.000000003 0.000112745 15 8 -0.000671013 -0.000000007 0.000464750 16 1 0.000022887 -0.000000494 -0.000030558 17 1 0.000029880 -0.000000257 -0.000035477 18 1 0.000022874 0.000000494 -0.000030551 19 1 0.000029889 0.000000265 -0.000035492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815187 RMS 0.000195099 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 = 0.006243382 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.50442 # 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 2.869304 -0.729156 0.524244 2 6 0 1.927433 -1.416484 -0.149590 3 6 0 0.863742 -0.744114 -0.915555 4 6 0 0.863743 0.744116 -0.915554 5 6 0 1.927436 1.416484 -0.149587 6 6 0 2.869305 0.729153 0.524245 7 1 0 3.655211 -1.229043 1.088922 8 1 0 1.914963 -2.506634 -0.157878 9 1 0 1.914967 2.506634 -0.157873 10 1 0 3.655213 1.229038 1.088924 11 16 0 -2.042672 0.000000 0.751650 12 6 0 -0.055801 1.470906 -1.572663 13 6 0 -0.055803 -1.470900 -1.572667 14 8 0 -3.159131 0.000000 -0.103019 15 8 0 -1.753410 -0.000005 2.125999 16 1 0 -0.064533 2.550981 -1.580519 17 1 0 -0.856126 1.042970 -2.160368 18 1 0 -0.064536 -2.550975 -1.580526 19 1 0 -0.856126 -1.042962 -2.160372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346696 0.000000 3 C 2.468911 1.473168 0.000000 4 C 2.875034 2.527120 1.488230 0.000000 5 C 2.438224 2.832969 2.527120 1.473168 0.000000 6 C 1.458309 2.438224 2.875034 2.468911 1.346696 7 H 1.089219 2.134072 3.470646 3.962773 3.393807 8 H 2.129667 1.090252 2.187606 3.499502 3.923147 9 H 3.441857 3.923147 3.499502 2.187606 1.090252 10 H 2.184271 3.393807 3.962773 3.470646 2.134072 11 S 4.971004 4.310498 3.432277 3.432277 4.310500 12 C 4.218238 3.780923 2.486697 1.343718 2.441585 13 C 3.674706 2.441585 1.343718 2.486697 3.780923 14 O 6.104683 5.280316 4.171023 4.171024 5.280318 15 O 4.946389 4.553386 4.080960 4.080962 4.553390 16 H 4.878188 4.664362 3.487337 2.137437 2.702330 17 H 4.922032 4.223783 2.775099 2.144021 3.454123 18 H 4.044316 2.702330 2.137437 3.487337 4.664362 19 H 4.602658 3.454123 2.144021 2.775099 4.223783 6 7 8 9 10 6 C 0.000000 7 H 2.184271 0.000000 8 H 3.441857 2.493032 0.000000 9 H 2.129667 4.305604 5.013268 0.000000 10 H 1.089219 2.458081 4.305604 2.493032 0.000000 11 S 4.971005 5.838679 4.772141 4.772143 5.838679 12 C 3.674706 5.305221 4.659008 2.637857 4.573202 13 C 4.218238 4.573202 2.637857 4.659008 5.305221 14 O 6.104684 7.026132 5.659740 5.659743 7.026133 15 O 4.946390 5.642627 4.995623 4.995628 5.642630 16 H 4.044316 5.937255 5.614426 2.438095 4.765498 17 H 4.602658 6.006004 4.928345 3.719039 5.562796 18 H 4.878189 4.765498 2.438095 5.614426 5.937255 19 H 4.922032 5.562796 3.719039 4.928345 6.006004 11 12 13 14 15 11 S 0.000000 12 C 3.393177 0.000000 13 C 3.393177 2.941806 0.000000 14 O 1.406037 3.735515 3.735513 0.000000 15 O 1.404460 4.327303 4.327301 2.635256 0.000000 16 H 3.982405 1.080139 4.021898 4.273997 4.806049 17 H 3.312933 1.081224 2.702860 3.259494 4.501762 18 H 3.982404 4.021898 1.080139 4.273994 4.806046 19 H 3.312935 2.702860 1.081224 3.259494 4.501761 16 17 18 19 16 H 0.000000 17 H 1.799150 0.000000 18 H 5.101956 3.725490 0.000000 19 H 3.725490 2.085932 1.799150 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932087 0.5927425 0.5764112 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4021244530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_IRC.chk" B after Tr= 0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124955009076E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.07D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015677 -0.000004314 0.000031714 2 6 0.000082761 0.000006917 -0.000087845 3 6 0.000172634 -0.000004638 -0.000220316 4 6 0.000172621 0.000004645 -0.000220287 5 6 0.000082761 -0.000006917 -0.000087829 6 6 -0.000015670 0.000004314 0.000031699 7 1 -0.000010275 0.000001009 0.000008993 8 1 0.000007261 0.000000730 -0.000008282 9 1 0.000007259 -0.000000731 -0.000008275 10 1 -0.000010274 -0.000001009 0.000008992 11 16 -0.000459436 0.000000025 0.000787171 12 6 0.000259657 -0.000006724 -0.000330651 13 6 0.000259645 0.000006729 -0.000330629 14 8 0.000018969 -0.000000020 0.000106948 15 8 -0.000653725 -0.000000008 0.000444308 16 1 0.000021939 -0.000000474 -0.000029080 17 1 0.000028804 -0.000000213 -0.000033779 18 1 0.000021950 0.000000473 -0.000029085 19 1 0.000028796 0.000000206 -0.000033765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787171 RMS 0.000188090 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 = 0.006553654 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.74874 # 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 2.869016 -0.729157 0.525327 2 6 0 1.929946 -1.416475 -0.152414 3 6 0 0.869175 -0.744101 -0.922428 4 6 0 0.869175 0.744104 -0.922426 5 6 0 1.929947 1.416474 -0.152411 6 6 0 2.869017 0.729154 0.525329 7 1 0 3.652673 -1.229037 1.093120 8 1 0 1.917678 -2.506622 -0.160997 9 1 0 1.917680 2.506622 -0.160990 10 1 0 3.652675 1.229032 1.093123 11 16 0 -2.047976 0.000001 0.760750 12 6 0 -0.047799 1.470847 -1.583134 13 6 0 -0.047800 -1.470842 -1.583138 14 8 0 -3.159045 -0.000001 -0.100935 15 8 0 -1.768674 -0.000005 2.137205 16 1 0 -0.056447 2.550899 -1.591343 17 1 0 -0.846246 1.042671 -2.173200 18 1 0 -0.056449 -2.550894 -1.591349 19 1 0 -0.846248 -1.042663 -2.173202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468924 1.473175 0.000000 4 C 2.875039 2.527103 1.488204 0.000000 5 C 2.438219 2.832949 2.527103 1.473175 0.000000 6 C 1.458310 2.438219 2.875039 2.468924 1.346697 7 H 1.089214 2.134075 3.470657 3.962773 3.393797 8 H 2.129664 1.090250 2.187605 3.499478 3.923125 9 H 3.441850 3.923125 3.499478 2.187605 1.090250 10 H 2.184265 3.393797 3.962773 3.470657 2.134075 11 S 4.976335 4.320201 3.449137 3.449137 4.320201 12 C 4.218226 3.780881 2.486638 1.343701 2.441599 13 C 3.674716 2.441599 1.343701 2.486638 3.780881 14 O 6.104211 5.282696 4.177929 4.177930 5.282698 15 O 4.963666 4.574771 4.107709 4.107711 4.574773 16 H 4.878257 4.664368 3.487298 2.137460 2.702445 17 H 4.921849 4.223531 2.774825 2.143886 3.454066 18 H 4.044427 2.702444 2.137460 3.487298 4.664368 19 H 4.602557 3.454066 2.143886 2.774825 4.223531 6 7 8 9 10 6 C 0.000000 7 H 2.184265 0.000000 8 H 3.441850 2.493039 0.000000 9 H 2.129664 4.305594 5.013243 0.000000 10 H 1.089214 2.458069 4.305594 2.493039 0.000000 11 S 4.976335 5.841097 4.781128 4.781128 5.841097 12 C 3.674716 5.305205 4.658952 2.637883 4.573219 13 C 4.218226 4.573219 2.637883 4.658952 5.305205 14 O 6.104212 7.023945 5.662144 5.662146 7.023946 15 O 4.963667 5.656115 5.015381 5.015384 5.656117 16 H 4.044427 5.937325 5.614408 2.438246 4.765634 17 H 4.602557 6.005812 4.928054 3.719063 5.562723 18 H 4.878257 4.765634 2.438246 5.614408 5.937325 19 H 4.921849 5.562723 3.719063 4.928054 6.005812 11 12 13 14 15 11 S 0.000000 12 C 3.414366 0.000000 13 C 3.414366 2.941689 0.000000 14 O 1.406050 3.747021 3.747018 0.000000 15 O 1.404506 4.354967 4.354964 2.634844 0.000000 16 H 4.000702 1.080118 4.021759 4.284218 4.831242 17 H 3.337571 1.081218 2.702487 3.275742 4.529640 18 H 4.000702 4.021759 1.080118 4.284214 4.831238 19 H 3.337570 2.702487 1.081218 3.275739 4.529637 16 17 18 19 16 H 0.000000 17 H 1.799193 0.000000 18 H 5.101794 3.725055 0.000000 19 H 3.725056 2.085334 1.799193 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853589 0.5909189 0.5735104 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1281460681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_IRC.chk" B after Tr= 0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125777607388E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.97D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.30D-09 Max=6.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013945 -0.000004206 0.000027701 2 6 0.000080070 0.000006741 -0.000085053 3 6 0.000165786 -0.000004558 -0.000210570 4 6 0.000165799 0.000004552 -0.000210600 5 6 0.000080071 -0.000006741 -0.000085070 6 6 -0.000013952 0.000004208 0.000027716 7 1 -0.000009761 0.000000982 0.000008240 8 1 0.000007010 0.000000711 -0.000007986 9 1 0.000007012 -0.000000711 -0.000007995 10 1 -0.000009763 -0.000000981 0.000008240 11 16 -0.000442527 0.000000002 0.000759154 12 6 0.000248830 -0.000006520 -0.000314689 13 6 0.000248840 0.000006516 -0.000314707 14 8 0.000025330 0.000000003 0.000101227 15 8 -0.000636179 -0.000000007 0.000423800 16 1 0.000021009 -0.000000455 -0.000027634 17 1 0.000027683 -0.000000158 -0.000032066 18 1 0.000020997 0.000000456 -0.000027628 19 1 0.000027692 0.000000167 -0.000032079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759154 RMS 0.000181077 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 = 0.006905728 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.99305 # 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 2.868768 -0.729157 0.526322 2 6 0 1.932475 -1.416465 -0.155260 3 6 0 0.874603 -0.744088 -0.929262 4 6 0 0.874604 0.744091 -0.929260 5 6 0 1.932477 1.416465 -0.155258 6 6 0 2.868770 0.729154 0.526324 7 1 0 3.650195 -1.229031 1.097177 8 1 0 1.920405 -2.506610 -0.164129 9 1 0 1.920409 2.506610 -0.164124 10 1 0 3.650197 1.229026 1.097179 11 16 0 -2.053280 0.000001 0.769870 12 6 0 -0.039825 1.470789 -1.593503 13 6 0 -0.039827 -1.470784 -1.593507 14 8 0 -3.158814 0.000000 -0.098930 15 8 0 -1.784123 -0.000005 2.148394 16 1 0 -0.048396 2.550820 -1.602040 17 1 0 -0.836399 1.042383 -2.185919 18 1 0 -0.048399 -2.550814 -1.602046 19 1 0 -0.836399 -1.042375 -2.185923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468936 1.473181 0.000000 4 C 2.875043 2.527087 1.488178 0.000000 5 C 2.438214 2.832930 2.527087 1.473181 0.000000 6 C 1.458311 2.438214 2.875043 2.468936 1.346697 7 H 1.089209 2.134079 3.470668 3.962772 3.393788 8 H 2.129660 1.090248 2.187605 3.499454 3.923103 9 H 3.441844 3.923103 3.499454 2.187605 1.090248 10 H 2.184259 3.393788 3.962772 3.470668 2.134079 11 S 4.981722 4.329952 3.466008 3.466009 4.329953 12 C 4.218215 3.780839 2.486579 1.343685 2.441613 13 C 3.674726 2.441614 1.343685 2.486579 3.780839 14 O 6.103635 5.284957 4.184682 4.184684 5.284959 15 O 4.981182 4.596334 4.134543 4.134545 4.596337 16 H 4.878322 4.664373 3.487259 2.137483 2.702554 17 H 4.921674 4.223289 2.774562 2.143759 3.454012 18 H 4.044534 2.702555 2.137483 3.487259 4.664373 19 H 4.602461 3.454012 2.143759 2.774562 4.223289 6 7 8 9 10 6 C 0.000000 7 H 2.184259 0.000000 8 H 3.441844 2.493045 0.000000 9 H 2.129660 4.305583 5.013219 0.000000 10 H 1.089209 2.458056 4.305583 2.493045 0.000000 11 S 4.981722 5.843568 4.790159 4.790161 5.843568 12 C 3.674726 5.305190 4.658897 2.637909 4.573236 13 C 4.218215 4.573236 2.637909 4.658897 5.305190 14 O 6.103636 7.021666 5.664434 5.664438 7.021667 15 O 4.981184 5.669866 5.035311 5.035317 5.669868 16 H 4.044534 5.937392 5.614389 2.438391 4.765765 17 H 4.602461 6.005628 4.927774 3.719086 5.562654 18 H 4.878322 4.765766 2.438391 5.614389 5.937392 19 H 4.921674 5.562654 3.719087 4.927774 6.005628 11 12 13 14 15 11 S 0.000000 12 C 3.435513 0.000000 13 C 3.435513 2.941573 0.000000 14 O 1.406064 3.758332 3.758330 0.000000 15 O 1.404555 4.382648 4.382645 2.634433 0.000000 16 H 4.018979 1.080098 4.021622 4.294266 4.856461 17 H 3.362150 1.081212 2.702127 3.291762 4.557524 18 H 4.018979 4.021622 1.080098 4.294263 4.856456 19 H 3.362151 2.702127 1.081212 3.291762 4.557523 16 17 18 19 16 H 0.000000 17 H 1.799234 0.000000 18 H 5.101634 3.724637 0.000000 19 H 3.724637 2.084759 1.799234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776929 0.5890741 0.5706235 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8566386719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_IRC.chk" B after Tr= 0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126567549294E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012240 -0.000004087 0.000023862 2 6 0.000077363 0.000006555 -0.000082266 3 6 0.000158894 -0.000004437 -0.000200889 4 6 0.000158882 0.000004445 -0.000200860 5 6 0.000077363 -0.000006554 -0.000082252 6 6 -0.000012233 0.000004087 0.000023847 7 1 -0.000009249 0.000000953 0.000007506 8 1 0.000006766 0.000000692 -0.000007712 9 1 0.000006763 -0.000000692 -0.000007703 10 1 -0.000009249 -0.000000954 0.000007506 11 16 -0.000425494 0.000000021 0.000731071 12 6 0.000237903 -0.000006292 -0.000298846 13 6 0.000237890 0.000006298 -0.000298824 14 8 0.000031774 -0.000000017 0.000095554 15 8 -0.000618325 -0.000000007 0.000403170 16 1 0.000020048 -0.000000439 -0.000026196 17 1 0.000026547 -0.000000125 -0.000030389 18 1 0.000020060 0.000000438 -0.000026199 19 1 0.000026539 0.000000116 -0.000030377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731071 RMS 0.000174045 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 = 0.007302623 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.23736 # 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 2.868565 -0.729157 0.527226 2 6 0 1.935023 -1.416455 -0.158132 3 6 0 0.880025 -0.744075 -0.936053 4 6 0 0.880025 0.744077 -0.936051 5 6 0 1.935025 1.416455 -0.158128 6 6 0 2.868566 0.729154 0.527228 7 1 0 3.647783 -1.229025 1.101088 8 1 0 1.923152 -2.506598 -0.167281 9 1 0 1.923154 2.506597 -0.167275 10 1 0 3.647784 1.229019 1.101091 11 16 0 -2.058582 0.000001 0.779010 12 6 0 -0.031886 1.470732 -1.603764 13 6 0 -0.031888 -1.470727 -1.603767 14 8 0 -3.158424 -0.000001 -0.097011 15 8 0 -1.799768 -0.000006 2.159566 16 1 0 -0.040388 2.550742 -1.612609 17 1 0 -0.826591 1.042106 -2.198517 18 1 0 -0.040390 -2.550737 -1.612615 19 1 0 -0.826592 -1.042098 -2.198519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.468948 1.473187 0.000000 4 C 2.875046 2.527070 1.488152 0.000000 5 C 2.438208 2.832910 2.527070 1.473187 0.000000 6 C 1.458311 2.438208 2.875046 2.468948 1.346698 7 H 1.089204 2.134083 3.470678 3.962771 3.393778 8 H 2.129658 1.090245 2.187604 3.499430 3.923081 9 H 3.441837 3.923081 3.499430 2.187604 1.090245 10 H 2.184252 3.393778 3.962771 3.470678 2.134083 11 S 4.987168 4.339754 3.482887 3.482887 4.339754 12 C 4.218205 3.780798 2.486521 1.343670 2.441628 13 C 3.674736 2.441628 1.343670 2.486521 3.780798 14 O 6.102945 5.287087 4.191265 4.191267 5.287088 15 O 4.998953 4.618085 4.161464 4.161465 4.618088 16 H 4.878385 4.664376 3.487220 2.137505 2.702661 17 H 4.921507 4.223057 2.774309 2.143637 3.453961 18 H 4.044638 2.702660 2.137505 3.487220 4.664376 19 H 4.602370 3.453961 2.143637 2.774309 4.223057 6 7 8 9 10 6 C 0.000000 7 H 2.184252 0.000000 8 H 3.441837 2.493052 0.000000 9 H 2.129658 4.305573 5.013195 0.000000 10 H 1.089204 2.458044 4.305573 2.493052 0.000000 11 S 4.987168 5.846096 4.799240 4.799240 5.846096 12 C 3.674736 5.305175 4.658842 2.637935 4.573253 13 C 4.218205 4.573253 2.637935 4.658842 5.305174 14 O 6.102946 7.019287 5.666602 5.666605 7.019289 15 O 4.998954 5.683896 5.055428 5.055432 5.683898 16 H 4.044638 5.937456 5.614369 2.438531 4.765892 17 H 4.602370 6.005452 4.927504 3.719110 5.562588 18 H 4.878385 4.765892 2.438531 5.614369 5.937456 19 H 4.921507 5.562588 3.719110 4.927505 6.005452 11 12 13 14 15 11 S 0.000000 12 C 3.456611 0.000000 13 C 3.456611 2.941459 0.000000 14 O 1.406082 3.769430 3.769427 0.000000 15 O 1.404606 4.410343 4.410340 2.634024 0.000000 16 H 4.037230 1.080080 4.021488 4.304124 4.881704 17 H 3.386659 1.081207 2.701779 3.307532 4.585407 18 H 4.037231 4.021488 1.080080 4.304119 4.881699 19 H 3.386658 2.701779 1.081207 3.307528 4.585404 16 17 18 19 16 H 0.000000 17 H 1.799274 0.000000 18 H 5.101479 3.724233 0.000000 19 H 3.724233 2.084204 1.799274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702119 0.5872085 0.5677512 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5876819259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_IRC.chk" B after Tr= 0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127324750617E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.08D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010518 -0.000003972 0.000020117 2 6 0.000074645 0.000006363 -0.000079428 3 6 0.000151894 -0.000004338 -0.000191134 4 6 0.000151906 0.000004330 -0.000191164 5 6 0.000074644 -0.000006363 -0.000079443 6 6 -0.000010523 0.000003974 0.000020130 7 1 -0.000008731 0.000000926 0.000006793 8 1 0.000006515 0.000000673 -0.000007419 9 1 0.000006518 -0.000000673 -0.000007428 10 1 -0.000008731 -0.000000925 0.000006791 11 16 -0.000408352 0.000000005 0.000702875 12 6 0.000226826 -0.000006073 -0.000283021 13 6 0.000226835 0.000006068 -0.000283039 14 8 0.000038290 0.000000002 0.000089930 15 8 -0.000600155 -0.000000009 0.000382395 16 1 0.000019106 -0.000000421 -0.000024780 17 1 0.000025363 -0.000000077 -0.000028693 18 1 0.000019094 0.000000422 -0.000024777 19 1 0.000025372 0.000000087 -0.000028704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702875 RMS 0.000166988 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 = 0.007754513 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.48167 # 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 2.868410 -0.729157 0.528035 2 6 0 1.937590 -1.416446 -0.161027 3 6 0 0.885437 -0.744061 -0.942799 4 6 0 0.885438 0.744064 -0.942798 5 6 0 1.937593 1.416445 -0.161025 6 6 0 2.868411 0.729154 0.528036 7 1 0 3.645443 -1.229018 1.104848 8 1 0 1.925915 -2.506585 -0.170451 9 1 0 1.925919 2.506585 -0.170447 10 1 0 3.645445 1.229013 1.104850 11 16 0 -2.063880 0.000001 0.788173 12 6 0 -0.023988 1.470676 -1.613911 13 6 0 -0.023989 -1.470670 -1.613915 14 8 0 -3.157861 -0.000001 -0.095186 15 8 0 -1.815618 -0.000006 2.170718 16 1 0 -0.032425 2.550666 -1.623044 17 1 0 -0.816836 1.041838 -2.210977 18 1 0 -0.032428 -2.550660 -1.623051 19 1 0 -0.816836 -1.041830 -2.210981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.468959 1.473193 0.000000 4 C 2.875049 2.527052 1.488125 0.000000 5 C 2.438203 2.832891 2.527052 1.473193 0.000000 6 C 1.458312 2.438203 2.875049 2.468959 1.346698 7 H 1.089199 2.134087 3.470688 3.962768 3.393768 8 H 2.129655 1.090243 2.187603 3.499405 3.923060 9 H 3.441830 3.923060 3.499405 2.187603 1.090243 10 H 2.184246 3.393768 3.962768 3.470688 2.134087 11 S 4.992677 4.349605 3.499766 3.499766 4.349606 12 C 4.218194 3.780758 2.486464 1.343656 2.441642 13 C 3.674747 2.441643 1.343656 2.486464 3.780758 14 O 6.102132 5.289072 4.197658 4.197659 5.289074 15 O 5.016990 4.640034 4.188473 4.188475 4.640038 16 H 4.878445 4.664379 3.487181 2.137526 2.702763 17 H 4.921346 4.222833 2.774066 2.143522 3.453913 18 H 4.044738 2.702763 2.137526 3.487181 4.664379 19 H 4.602283 3.453913 2.143522 2.774066 4.222833 6 7 8 9 10 6 C 0.000000 7 H 2.184246 0.000000 8 H 3.441830 2.493058 0.000000 9 H 2.129655 4.305563 5.013171 0.000000 10 H 1.089199 2.458032 4.305563 2.493058 0.000000 11 S 4.992677 5.848686 4.808367 4.808369 5.848687 12 C 3.674747 5.305160 4.658788 2.637960 4.573270 13 C 4.218194 4.573270 2.637960 4.658788 5.305160 14 O 6.102133 7.016802 5.668634 5.668639 7.016804 15 O 5.016992 5.698223 5.075735 5.075742 5.698225 16 H 4.044738 5.937518 5.614349 2.438666 4.766015 17 H 4.602283 6.005282 4.927245 3.719133 5.562526 18 H 4.878445 4.766015 2.438667 5.614349 5.937518 19 H 4.921346 5.562526 3.719133 4.927245 6.005282 11 12 13 14 15 11 S 0.000000 12 C 3.477650 0.000000 13 C 3.477650 2.941346 0.000000 14 O 1.406101 3.780288 3.780286 0.000000 15 O 1.404659 4.438047 4.438044 2.633617 0.000000 16 H 4.055449 1.080062 4.021356 4.313769 4.906968 17 H 3.411077 1.081202 2.701442 3.323011 4.613270 18 H 4.055449 4.021356 1.080062 4.313765 4.906963 19 H 3.411078 2.701442 1.081202 3.323010 4.613269 16 17 18 19 16 H 0.000000 17 H 1.799313 0.000000 18 H 5.101326 3.723842 0.000000 19 H 3.723842 2.083669 1.799313 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629178 0.5853223 0.5648944 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3213623070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_IRC.chk" B after Tr= 0.000377 0.000000 -0.000484 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128049115590E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.48D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008780 -0.000003855 0.000016515 2 6 0.000071905 0.000006166 -0.000076581 3 6 0.000144846 -0.000004207 -0.000181432 4 6 0.000144837 0.000004217 -0.000181404 5 6 0.000071907 -0.000006165 -0.000076569 6 6 -0.000008775 0.000003853 0.000016503 7 1 -0.000008206 0.000000895 0.000006094 8 1 0.000006270 0.000000652 -0.000007143 9 1 0.000006268 -0.000000652 -0.000007135 10 1 -0.000008206 -0.000000895 0.000006097 11 16 -0.000391173 0.000000025 0.000674575 12 6 0.000215645 -0.000005827 -0.000267282 13 6 0.000215633 0.000005832 -0.000267261 14 8 0.000044877 -0.000000019 0.000084364 15 8 -0.000581658 -0.000000008 0.000361457 16 1 0.000018132 -0.000000405 -0.000023371 17 1 0.000024170 -0.000000053 -0.000027033 18 1 0.000018145 0.000000404 -0.000023372 19 1 0.000024161 0.000000041 -0.000027021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674575 RMS 0.000159911 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 = 0.008271940 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.72598 # 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 2.868308 -0.729157 0.528743 2 6 0 1.940180 -1.416436 -0.163950 3 6 0 0.890836 -0.744048 -0.949497 4 6 0 0.890837 0.744051 -0.949495 5 6 0 1.940181 1.416436 -0.163947 6 6 0 2.868309 0.729154 0.528745 7 1 0 3.643184 -1.229012 1.108445 8 1 0 1.928700 -2.506573 -0.173646 9 1 0 1.928702 2.506573 -0.173639 10 1 0 3.643185 1.229007 1.108448 11 16 0 -2.069172 0.000002 0.797358 12 6 0 -0.016138 1.470620 -1.623937 13 6 0 -0.016140 -1.470615 -1.623940 14 8 0 -3.157110 -0.000002 -0.093466 15 8 0 -1.831687 -0.000006 2.181850 16 1 0 -0.024516 2.550591 -1.633341 17 1 0 -0.807144 1.041579 -2.223289 18 1 0 -0.024519 -2.550586 -1.633347 19 1 0 -0.807146 -1.041572 -2.223290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346699 0.000000 3 C 2.468970 1.473198 0.000000 4 C 2.875052 2.527034 1.488098 0.000000 5 C 2.438198 2.832872 2.527034 1.473198 0.000000 6 C 1.458311 2.438198 2.875052 2.468970 1.346699 7 H 1.089193 2.134091 3.470697 3.962765 3.393758 8 H 2.129653 1.090241 2.187602 3.499380 3.923038 9 H 3.441824 3.923038 3.499380 2.187602 1.090241 10 H 2.184239 3.393758 3.962765 3.470697 2.134091 11 S 4.998253 4.359508 3.516640 3.516640 4.359507 12 C 4.218184 3.780718 2.486408 1.343643 2.441657 13 C 3.674757 2.441657 1.343643 2.486408 3.780718 14 O 6.101186 5.290900 4.203839 4.203840 5.290902 15 O 5.035313 4.662192 4.215574 4.215576 4.662195 16 H 4.878503 4.664381 3.487142 2.137547 2.702862 17 H 4.921192 4.222618 2.773832 2.143411 3.453868 18 H 4.044835 2.702862 2.137547 3.487142 4.664381 19 H 4.602201 3.453867 2.143411 2.773833 4.222618 6 7 8 9 10 6 C 0.000000 7 H 2.184239 0.000000 8 H 3.441824 2.493065 0.000000 9 H 2.129653 4.305553 5.013147 0.000000 10 H 1.089193 2.458019 4.305553 2.493065 0.000000 11 S 4.998253 5.851347 4.817546 4.817545 5.851347 12 C 3.674757 5.305145 4.658735 2.637985 4.573286 13 C 4.218184 4.573286 2.637985 4.658735 5.305145 14 O 6.101187 7.014204 5.670520 5.670523 7.014206 15 O 5.035315 5.712869 5.096249 5.096253 5.712871 16 H 4.044835 5.937577 5.614328 2.438797 4.766134 17 H 4.602201 6.005119 4.926994 3.719157 5.562466 18 H 4.878503 4.766134 2.438797 5.614328 5.937577 19 H 4.921192 5.562466 3.719157 4.926994 6.005119 11 12 13 14 15 11 S 0.000000 12 C 3.498620 0.000000 13 C 3.498619 2.941235 0.000000 14 O 1.406121 3.790881 3.790877 0.000000 15 O 1.404713 4.465756 4.465752 2.633213 0.000000 16 H 4.073626 1.080045 4.021226 4.323180 4.932251 17 H 3.435391 1.081198 2.701116 3.338170 4.641104 18 H 4.073626 4.021226 1.080045 4.323175 4.932245 19 H 3.435390 2.701116 1.081198 3.338166 4.641100 16 17 18 19 16 H 0.000000 17 H 1.799350 0.000000 18 H 5.101177 3.723464 0.000000 19 H 3.723464 2.083151 1.799350 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558133 0.5834158 0.5620538 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0577710969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_IRC.chk" B after Tr= 0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128740583183E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006998 -0.000003726 0.000012999 2 6 0.000069158 0.000005951 -0.000073674 3 6 0.000137704 -0.000004085 -0.000171660 4 6 0.000137713 0.000004075 -0.000171690 5 6 0.000069157 -0.000005951 -0.000073688 6 6 -0.000007003 0.000003729 0.000013010 7 1 -0.000007668 0.000000864 0.000005416 8 1 0.000006020 0.000000631 -0.000006849 9 1 0.000006022 -0.000000630 -0.000006858 10 1 -0.000007669 -0.000000863 0.000005414 11 16 -0.000374012 0.000000007 0.000646182 12 6 0.000204346 -0.000005580 -0.000251579 13 6 0.000204355 0.000005574 -0.000251594 14 8 0.000051514 0.000000001 0.000078891 15 8 -0.000562861 -0.000000010 0.000340365 16 1 0.000017179 -0.000000387 -0.000021978 17 1 0.000022934 -0.000000009 -0.000025359 18 1 0.000017165 0.000000388 -0.000021976 19 1 0.000022942 0.000000021 -0.000025371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646182 RMS 0.000152824 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 = 0.008865480 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.97030 # 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 2.868266 -0.729157 0.529345 2 6 0 1.942791 -1.416427 -0.166900 3 6 0 0.896218 -0.744034 -0.956140 4 6 0 0.896219 0.744037 -0.956139 5 6 0 1.942793 1.416426 -0.166898 6 6 0 2.868267 0.729154 0.529347 7 1 0 3.641017 -1.229006 1.111873 8 1 0 1.931505 -2.506561 -0.176860 9 1 0 1.931509 2.506561 -0.176856 10 1 0 3.641019 1.229001 1.111875 11 16 0 -2.074458 0.000001 0.806568 12 6 0 -0.008343 1.470566 -1.633831 13 6 0 -0.008345 -1.470560 -1.633835 14 8 0 -3.156153 -0.000001 -0.091862 15 8 0 -1.847987 -0.000006 2.192960 16 1 0 -0.016668 2.550519 -1.643492 17 1 0 -0.797530 1.041330 -2.235432 18 1 0 -0.016671 -2.550513 -1.643498 19 1 0 -0.797531 -1.041322 -2.235436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346700 0.000000 3 C 2.468980 1.473203 0.000000 4 C 2.875053 2.527017 1.488071 0.000000 5 C 2.438192 2.832853 2.527017 1.473203 0.000000 6 C 1.458311 2.438192 2.875053 2.468980 1.346700 7 H 1.089188 2.134094 3.470705 3.962762 3.393749 8 H 2.129651 1.090239 2.187601 3.499355 3.923017 9 H 3.441817 3.923017 3.499354 2.187601 1.090239 10 H 2.184232 3.393749 3.962762 3.470705 2.134094 11 S 5.003903 4.369462 3.533504 3.533504 4.369463 12 C 4.218174 3.780679 2.486353 1.343631 2.441671 13 C 3.674768 2.441671 1.343631 2.486353 3.780679 14 O 6.100098 5.292554 4.209783 4.209785 5.292556 15 O 5.053941 4.684569 4.242768 4.242770 4.684574 16 H 4.878559 4.664382 3.487104 2.137567 2.702958 17 H 4.921045 4.222411 2.773607 2.143306 3.453825 18 H 4.044929 2.702958 2.137567 3.487104 4.664382 19 H 4.602122 3.453825 2.143306 2.773607 4.222410 6 7 8 9 10 6 C 0.000000 7 H 2.184232 0.000000 8 H 3.441817 2.493072 0.000000 9 H 2.129651 4.305543 5.013123 0.000000 10 H 1.089188 2.458007 4.305543 2.493072 0.000000 11 S 5.003903 5.854086 4.826772 4.826773 5.854087 12 C 3.674768 5.305130 4.658682 2.638009 4.573303 13 C 4.218174 4.573303 2.638009 4.658682 5.305130 14 O 6.100099 7.011487 5.672243 5.672247 7.011489 15 O 5.053943 5.727858 5.116975 5.116982 5.727861 16 H 4.044928 5.937634 5.614307 2.438923 4.766248 17 H 4.602122 6.004962 4.926752 3.719179 5.562410 18 H 4.878559 4.766249 2.438924 5.614307 5.937634 19 H 4.921045 5.562410 3.719180 4.926752 6.004962 11 12 13 14 15 11 S 0.000000 12 C 3.519508 0.000000 13 C 3.519509 2.941127 0.000000 14 O 1.406143 3.801177 3.801174 0.000000 15 O 1.404768 4.493463 4.493459 2.632814 0.000000 16 H 4.091752 1.080028 4.021100 4.332329 4.957547 17 H 3.459577 1.081195 2.700801 3.352964 4.668886 18 H 4.091752 4.021100 1.080028 4.332324 4.957541 19 H 3.459578 2.700801 1.081195 3.352962 4.668885 16 17 18 19 16 H 0.000000 17 H 1.799386 0.000000 18 H 5.101032 3.723099 0.000000 19 H 3.723099 2.082652 1.799386 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4489014 0.5814890 0.5592301 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7970098858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_IRC.chk" B after Tr= 0.000376 0.000000 -0.000478 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129399147382E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005178 -0.000003598 0.000009613 2 6 0.000066397 0.000005727 -0.000070762 3 6 0.000130534 -0.000003935 -0.000161952 4 6 0.000130527 0.000003947 -0.000161925 5 6 0.000066399 -0.000005726 -0.000070748 6 6 -0.000005173 0.000003596 0.000009600 7 1 -0.000007120 0.000000828 0.000004753 8 1 0.000005774 0.000000607 -0.000006570 9 1 0.000005772 -0.000000608 -0.000006560 10 1 -0.000007119 -0.000000830 0.000004755 11 16 -0.000356920 0.000000031 0.000617722 12 6 0.000192988 -0.000005310 -0.000236005 13 6 0.000192975 0.000005316 -0.000235984 14 8 0.000058167 -0.000000023 0.000073569 15 8 -0.000543812 -0.000000010 0.000319130 16 1 0.000016197 -0.000000370 -0.000020598 17 1 0.000021696 0.000000008 -0.000023726 18 1 0.000016211 0.000000369 -0.000020598 19 1 0.000021687 -0.000000021 -0.000023715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617722 RMS 0.000145742 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 = 0.009552061 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.21461 # 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 2.868292 -0.729157 0.529833 2 6 0 1.945429 -1.416417 -0.169881 3 6 0 0.901580 -0.744020 -0.962725 4 6 0 0.901581 0.744023 -0.962723 5 6 0 1.945430 1.416417 -0.169877 6 6 0 2.868293 0.729154 0.529835 7 1 0 3.638955 -1.229000 1.115116 8 1 0 1.934336 -2.506549 -0.180101 9 1 0 1.934338 2.506549 -0.180094 10 1 0 3.638956 1.228995 1.115119 11 16 0 -2.079737 0.000002 0.815802 12 6 0 -0.000613 1.470513 -1.643586 13 6 0 -0.000615 -1.470507 -1.643588 14 8 0 -3.154972 -0.000002 -0.090385 15 8 0 -1.864534 -0.000007 2.204045 16 1 0 -0.008888 2.550448 -1.653487 17 1 0 -0.788006 1.041088 -2.247394 18 1 0 -0.008891 -2.550443 -1.653493 19 1 0 -0.788009 -1.041081 -2.247395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346701 0.000000 3 C 2.468990 1.473207 0.000000 4 C 2.875055 2.526998 1.488044 0.000000 5 C 2.438187 2.832834 2.526998 1.473207 0.000000 6 C 1.458310 2.438187 2.875055 2.468990 1.346701 7 H 1.089183 2.134098 3.470713 3.962758 3.393739 8 H 2.129649 1.090237 2.187600 3.499329 3.922995 9 H 3.441811 3.922995 3.499329 2.187600 1.090237 10 H 2.184225 3.393739 3.962758 3.470713 2.134098 11 S 5.009635 4.379472 3.550349 3.550348 4.379470 12 C 4.218165 3.780641 2.486299 1.343620 2.441685 13 C 3.674778 2.441685 1.343620 2.486299 3.780641 14 O 6.098857 5.294019 4.215466 4.215468 5.294022 15 O 5.072898 4.707182 4.270056 4.270058 4.707185 16 H 4.878613 4.664382 3.487066 2.137587 2.703051 17 H 4.920902 4.222210 2.773390 2.143206 3.453784 18 H 4.045019 2.703051 2.137587 3.487066 4.664382 19 H 4.602047 3.453784 2.143206 2.773390 4.222211 6 7 8 9 10 6 C 0.000000 7 H 2.184225 0.000000 8 H 3.441811 2.493079 0.000000 9 H 2.129649 4.305533 5.013098 0.000000 10 H 1.089183 2.457994 4.305533 2.493079 0.000000 11 S 5.009635 5.856916 4.836052 4.836050 5.856915 12 C 3.674778 5.305116 4.658630 2.638032 4.573319 13 C 4.218165 4.573318 2.638032 4.658630 5.305116 14 O 6.098858 7.008645 5.673789 5.673793 7.008647 15 O 5.072899 5.743220 5.137930 5.137935 5.743222 16 H 4.045019 5.937688 5.614286 2.439045 4.766360 17 H 4.602047 6.004811 4.926518 3.719202 5.562355 18 H 4.878613 4.766359 2.439045 5.614286 5.937688 19 H 4.920903 5.562355 3.719202 4.926518 6.004811 11 12 13 14 15 11 S 0.000000 12 C 3.540303 0.000000 13 C 3.540303 2.941020 0.000000 14 O 1.406167 3.811146 3.811141 0.000000 15 O 1.404825 4.521161 4.521156 2.632421 0.000000 16 H 4.109815 1.080012 4.020976 4.341191 4.982851 17 H 3.483618 1.081193 2.700496 3.367356 4.696606 18 H 4.109816 4.020976 1.080012 4.341184 4.982844 19 H 3.483617 2.700496 1.081193 3.367351 4.696601 16 17 18 19 16 H 0.000000 17 H 1.799422 0.000000 18 H 5.100891 3.722746 0.000000 19 H 3.722746 2.082169 1.799422 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421864 0.5795421 0.5564240 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5391902680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_IRC.chk" B after Tr= 0.000376 0.000000 -0.000475 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130024884198E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.23D-09 Max=5.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003296 -0.000003441 0.000006323 2 6 0.000063640 0.000005484 -0.000067800 3 6 0.000123324 -0.000003797 -0.000152229 4 6 0.000123331 0.000003786 -0.000152255 5 6 0.000063639 -0.000005484 -0.000067815 6 6 -0.000003303 0.000003444 0.000006337 7 1 -0.000006559 0.000000793 0.000004116 8 1 0.000005525 0.000000583 -0.000006271 9 1 0.000005526 -0.000000583 -0.000006280 10 1 -0.000006560 -0.000000791 0.000004113 11 16 -0.000340004 0.000000010 0.000589276 12 6 0.000181570 -0.000005041 -0.000220529 13 6 0.000181575 0.000005033 -0.000220539 14 8 0.000064813 0.000000000 0.000068430 15 8 -0.000524538 -0.000000012 0.000297774 16 1 0.000015241 -0.000000350 -0.000019234 17 1 0.000020421 0.000000048 -0.000022086 18 1 0.000015226 0.000000351 -0.000019234 19 1 0.000020430 -0.000000035 -0.000022097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589276 RMS 0.000138688 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 = 0.010348301 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.45892 # 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 2.868395 -0.729156 0.530201 2 6 0 1.948093 -1.416408 -0.172890 3 6 0 0.906916 -0.744007 -0.969244 4 6 0 0.906917 0.744010 -0.969243 5 6 0 1.948095 1.416408 -0.172888 6 6 0 2.868396 0.729153 0.530202 7 1 0 3.637010 -1.228993 1.118164 8 1 0 1.937191 -2.506537 -0.183364 9 1 0 1.937195 2.506537 -0.183360 10 1 0 3.637012 1.228988 1.118166 11 16 0 -2.085007 0.000002 0.825061 12 6 0 0.007043 1.470461 -1.653187 13 6 0 0.007041 -1.470456 -1.653190 14 8 0 -3.153548 -0.000002 -0.089047 15 8 0 -1.881342 -0.000007 2.215101 16 1 0 -0.001186 2.550380 -1.663316 17 1 0 -0.778591 1.040856 -2.259151 18 1 0 -0.001189 -2.550374 -1.663322 19 1 0 -0.778592 -1.040848 -2.259154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346703 0.000000 3 C 2.468999 1.473211 0.000000 4 C 2.875056 2.526980 1.488017 0.000000 5 C 2.438181 2.832815 2.526980 1.473211 0.000000 6 C 1.458309 2.438181 2.875056 2.468999 1.346703 7 H 1.089177 2.134101 3.470720 3.962754 3.393729 8 H 2.129648 1.090234 2.187598 3.499304 3.922974 9 H 3.441804 3.922974 3.499304 2.187598 1.090234 10 H 2.184217 3.393729 3.962754 3.470720 2.134101 11 S 5.015457 4.389535 3.567167 3.567167 4.389535 12 C 4.218155 3.780604 2.486246 1.343609 2.441698 13 C 3.674788 2.441698 1.343609 2.486246 3.780604 14 O 6.097453 5.295279 4.220860 4.220862 5.295282 15 O 5.092205 4.730039 4.297438 4.297441 4.730044 16 H 4.878664 4.664382 3.487029 2.137606 2.703140 17 H 4.920766 4.222018 2.773181 2.143110 3.453745 18 H 4.045107 2.703140 2.137606 3.487029 4.664382 19 H 4.601975 3.453745 2.143110 2.773180 4.222018 6 7 8 9 10 6 C 0.000000 7 H 2.184217 0.000000 8 H 3.441804 2.493087 0.000000 9 H 2.129648 4.305523 5.013074 0.000000 10 H 1.089177 2.457981 4.305523 2.493087 0.000000 11 S 5.015457 5.859848 4.845383 4.845383 5.859848 12 C 3.674788 5.305101 4.658580 2.638054 4.573334 13 C 4.218155 4.573334 2.638054 4.658580 5.305101 14 O 6.097455 7.005673 5.675142 5.675147 7.005675 15 O 5.092208 5.758984 5.159121 5.159129 5.758987 16 H 4.045107 5.937740 5.614265 2.439162 4.766466 17 H 4.601975 6.004666 4.926293 3.719224 5.562304 18 H 4.878665 4.766467 2.439162 5.614265 5.937741 19 H 4.920766 5.562304 3.719224 4.926293 6.004666 11 12 13 14 15 11 S 0.000000 12 C 3.560988 0.000000 13 C 3.560989 2.940917 0.000000 14 O 1.406191 3.820750 3.820747 0.000000 15 O 1.404882 4.548838 4.548834 2.632035 0.000000 16 H 4.127803 1.079997 4.020857 4.349731 5.008152 17 H 3.507487 1.081192 2.700203 3.381295 4.724235 18 H 4.127804 4.020857 1.079997 4.349725 5.008145 19 H 3.507488 2.700203 1.081192 3.381293 4.724232 16 17 18 19 16 H 0.000000 17 H 1.799456 0.000000 18 H 5.100754 3.722405 0.000000 19 H 3.722405 2.081704 1.799456 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356729 0.5775749 0.5536364 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2844379390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_IRC.chk" B after Tr= 0.000375 0.000000 -0.000472 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130617968072E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.45D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.08D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001376 -0.000003291 0.000003180 2 6 0.000060888 0.000005228 -0.000064858 3 6 0.000116135 -0.000003619 -0.000142608 4 6 0.000116129 0.000003632 -0.000142585 5 6 0.000060888 -0.000005227 -0.000064843 6 6 -0.000001369 0.000003289 0.000003166 7 1 -0.000005988 0.000000753 0.000003499 8 1 0.000005278 0.000000556 -0.000005988 9 1 0.000005278 -0.000000556 -0.000005980 10 1 -0.000005987 -0.000000755 0.000003501 11 16 -0.000323342 0.000000025 0.000560903 12 6 0.000170162 -0.000004739 -0.000205254 13 6 0.000170150 0.000004747 -0.000205236 14 8 0.000071422 -0.000000017 0.000063548 15 8 -0.000505100 -0.000000010 0.000276318 16 1 0.000014260 -0.000000332 -0.000017892 17 1 0.000019153 0.000000056 -0.000020495 18 1 0.000014274 0.000000331 -0.000017891 19 1 0.000019143 -0.000000069 -0.000020484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560903 RMS 0.000131684 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 = 0.011280810 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.70322 # 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 2.868586 -0.729155 0.530437 2 6 0 1.950789 -1.416398 -0.175932 3 6 0 0.912221 -0.743993 -0.975691 4 6 0 0.912222 0.743996 -0.975689 5 6 0 1.950790 1.416398 -0.175929 6 6 0 2.868586 0.729153 0.530439 7 1 0 3.635201 -1.228987 1.120999 8 1 0 1.940076 -2.506525 -0.186656 9 1 0 1.940078 2.506525 -0.186649 10 1 0 3.635202 1.228982 1.121002 11 16 0 -2.090268 0.000003 0.834345 12 6 0 0.014614 1.470412 -1.662622 13 6 0 0.014612 -1.470406 -1.662624 14 8 0 -3.151860 -0.000003 -0.087862 15 8 0 -1.898430 -0.000007 2.226124 16 1 0 0.006428 2.550314 -1.672967 17 1 0 -0.769300 1.040631 -2.270686 18 1 0 0.006424 -2.550308 -1.672972 19 1 0 -0.769302 -1.040624 -2.270687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346704 0.000000 3 C 2.469008 1.473216 0.000000 4 C 2.875057 2.526962 1.487990 0.000000 5 C 2.438176 2.832796 2.526962 1.473216 0.000000 6 C 1.458308 2.438176 2.875057 2.469008 1.346704 7 H 1.089171 2.134104 3.470727 3.962749 3.393718 8 H 2.129647 1.090232 2.187596 3.499278 3.922953 9 H 3.441797 3.922953 3.499278 2.187596 1.090232 10 H 2.184209 3.393718 3.962749 3.470727 2.134104 11 S 5.021381 4.399659 3.583951 3.583950 4.399657 12 C 4.218146 3.780567 2.486195 1.343598 2.441711 13 C 3.674798 2.441711 1.343598 2.486195 3.780568 14 O 6.095878 5.296315 4.225934 4.225936 5.296318 15 O 5.111894 4.753160 4.324916 4.324918 4.753163 16 H 4.878715 4.664382 3.486992 2.137625 2.703226 17 H 4.920635 4.221833 2.772979 2.143018 3.453708 18 H 4.045192 2.703226 2.137625 3.486992 4.664382 19 H 4.601906 3.453708 2.143018 2.772979 4.221833 6 7 8 9 10 6 C 0.000000 7 H 2.184209 0.000000 8 H 3.441797 2.493094 0.000000 9 H 2.129647 4.305512 5.013050 0.000000 10 H 1.089171 2.457969 4.305512 2.493094 0.000000 11 S 5.021380 5.862899 4.854771 4.854768 5.862898 12 C 3.674798 5.305087 4.658530 2.638075 4.573348 13 C 4.218146 4.573348 2.638074 4.658530 5.305087 14 O 6.095879 7.002567 5.676286 5.676290 7.002569 15 O 5.111895 5.775186 5.180567 5.180572 5.775188 16 H 4.045192 5.937790 5.614244 2.439275 4.766570 17 H 4.601906 6.004525 4.926075 3.719245 5.562254 18 H 4.878714 4.766569 2.439274 5.614244 5.937790 19 H 4.920635 5.562254 3.719245 4.926076 6.004526 11 12 13 14 15 11 S 0.000000 12 C 3.581547 0.000000 13 C 3.581547 2.940818 0.000000 14 O 1.406216 3.829954 3.829948 0.000000 15 O 1.404939 4.576486 4.576480 2.631657 0.000000 16 H 4.145701 1.079983 4.020741 4.357918 5.033442 17 H 3.531159 1.081191 2.699920 3.394736 4.751755 18 H 4.145702 4.020741 1.079983 4.357911 5.033434 19 H 3.531158 2.699920 1.081191 3.394731 4.751750 16 17 18 19 16 H 0.000000 17 H 1.799489 0.000000 18 H 5.100622 3.722077 0.000000 19 H 3.722077 2.081255 1.799489 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293670 0.5755875 0.5508682 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0328925289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_IRC.chk" B after Tr= 0.000374 0.000000 -0.000468 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131178685019E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.44D-08 Max=2.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.89D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000609 -0.000003105 0.000000149 2 6 0.000058153 0.000004949 -0.000061884 3 6 0.000108969 -0.000003457 -0.000133032 4 6 0.000108978 0.000003446 -0.000133060 5 6 0.000058151 -0.000004949 -0.000061897 6 6 0.000000604 0.000003108 0.000000160 7 1 -0.000005403 0.000000712 0.000002909 8 1 0.000005036 0.000000529 -0.000005692 9 1 0.000005036 -0.000000529 -0.000005700 10 1 -0.000005403 -0.000000710 0.000002907 11 16 -0.000307016 0.000000014 0.000532694 12 6 0.000158778 -0.000004441 -0.000190169 13 6 0.000158785 0.000004433 -0.000190181 14 8 0.000077956 -0.000000002 0.000058984 15 8 -0.000485562 -0.000000013 0.000254782 16 1 0.000013309 -0.000000310 -0.000016563 17 1 0.000017860 0.000000086 -0.000018916 18 1 0.000013294 0.000000311 -0.000016564 19 1 0.000017867 -0.000000073 -0.000018925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532694 RMS 0.000124758 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 = 0.012376475 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.94753 # 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 2.868875 -0.729155 0.530533 2 6 0 1.953518 -1.416389 -0.179006 3 6 0 0.917491 -0.743980 -0.982056 4 6 0 0.917492 0.743983 -0.982055 5 6 0 1.953520 1.416389 -0.179004 6 6 0 2.868876 0.729152 0.530534 7 1 0 3.633545 -1.228980 1.123606 8 1 0 1.942991 -2.506513 -0.189973 9 1 0 1.942995 2.506513 -0.189968 10 1 0 3.633548 1.228975 1.123608 11 16 0 -2.095520 0.000003 0.843653 12 6 0 0.022087 1.470364 -1.671874 13 6 0 0.022085 -1.470358 -1.671877 14 8 0 -3.149885 -0.000003 -0.086845 15 8 0 -1.915816 -0.000008 2.237108 16 1 0 0.013940 2.550250 -1.682423 17 1 0 -0.760154 1.040416 -2.281971 18 1 0 0.013936 -2.550244 -1.682428 19 1 0 -0.760155 -1.040408 -2.281973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346705 0.000000 3 C 2.469017 1.473220 0.000000 4 C 2.875057 2.526943 1.487963 0.000000 5 C 2.438170 2.832778 2.526943 1.473220 0.000000 6 C 1.458307 2.438170 2.875057 2.469017 1.346705 7 H 1.089165 2.134107 3.470733 3.962744 3.393708 8 H 2.129646 1.090230 2.187594 3.499252 3.922931 9 H 3.441791 3.922931 3.499252 2.187594 1.090230 10 H 2.184201 3.393708 3.962744 3.470733 2.134107 11 S 5.027418 4.409841 3.600688 3.600687 4.409841 12 C 4.218137 3.780532 2.486145 1.343589 2.441723 13 C 3.674807 2.441723 1.343589 2.486145 3.780532 14 O 6.094120 5.297110 4.230656 4.230659 5.297113 15 O 5.131990 4.776556 4.352486 4.352489 4.776561 16 H 4.878762 4.664381 3.486957 2.137644 2.703309 17 H 4.920509 4.221655 2.772785 2.142930 3.453673 18 H 4.045274 2.703310 2.137644 3.486957 4.664381 19 H 4.601840 3.453673 2.142930 2.772785 4.221654 6 7 8 9 10 6 C 0.000000 7 H 2.184201 0.000000 8 H 3.441791 2.493101 0.000000 9 H 2.129646 4.305502 5.013026 0.000000 10 H 1.089165 2.457956 4.305502 2.493101 0.000000 11 S 5.027417 5.866086 4.864213 4.864213 5.866085 12 C 3.674807 5.305073 4.658482 2.638093 4.573361 13 C 4.218137 4.573362 2.638094 4.658482 5.305073 14 O 6.094121 6.999322 5.677202 5.677208 6.999325 15 O 5.131992 5.791863 5.202276 5.202285 5.791866 16 H 4.045273 5.937838 5.614223 2.439382 4.766669 17 H 4.601840 6.004391 4.925866 3.719265 5.562206 18 H 4.878762 4.766669 2.439382 5.614223 5.937838 19 H 4.920509 5.562206 3.719265 4.925866 6.004391 11 12 13 14 15 11 S 0.000000 12 C 3.601957 0.000000 13 C 3.601958 2.940722 0.000000 14 O 1.406241 3.838711 3.838707 0.000000 15 O 1.404995 4.604085 4.604080 2.631290 0.000000 16 H 4.163489 1.079968 4.020630 4.365713 5.058705 17 H 3.554600 1.081191 2.699648 3.407619 4.779133 18 H 4.163490 4.020630 1.079968 4.365706 5.058697 19 H 3.554601 2.699648 1.081191 3.407615 4.779130 16 17 18 19 16 H 0.000000 17 H 1.799522 0.000000 18 H 5.100494 3.721761 0.000000 19 H 3.721761 2.080823 1.799522 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232758 0.5735795 0.5481203 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7847139752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_IRC.chk" B after Tr= 0.000373 0.000000 -0.000464 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131707439768E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.43D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.19D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002619 -0.000002928 -0.000002725 2 6 0.000055470 0.000004651 -0.000058937 3 6 0.000101870 -0.000003247 -0.000123630 4 6 0.000101864 0.000003259 -0.000123606 5 6 0.000055472 -0.000004650 -0.000058926 6 6 0.000002624 0.000002926 -0.000002737 7 1 -0.000004809 0.000000666 0.000002344 8 1 0.000004795 0.000000497 -0.000005409 9 1 0.000004794 -0.000000497 -0.000005401 10 1 -0.000004809 -0.000000667 0.000002346 11 16 -0.000291100 0.000000011 0.000504684 12 6 0.000147494 -0.000004121 -0.000175385 13 6 0.000147480 0.000004129 -0.000175367 14 8 0.000084365 -0.000000012 0.000054804 15 8 -0.000465985 -0.000000001 0.000233244 16 1 0.000012348 -0.000000290 -0.000015272 17 1 0.000016578 0.000000090 -0.000017383 18 1 0.000012362 0.000000288 -0.000015270 19 1 0.000016570 -0.000000104 -0.000017374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504684 RMS 0.000117934 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 = 0.013657398 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.19184 # 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 2.869277 -0.729154 0.530477 2 6 0 1.956286 -1.416379 -0.182115 3 6 0 0.922718 -0.743966 -0.988331 4 6 0 0.922719 0.743969 -0.988329 5 6 0 1.956288 1.416379 -0.182111 6 6 0 2.869278 0.729151 0.530479 7 1 0 3.632066 -1.228974 1.125962 8 1 0 1.945943 -2.506501 -0.193319 9 1 0 1.945945 2.506501 -0.193313 10 1 0 3.632067 1.228969 1.125965 11 16 0 -2.100760 0.000003 0.852982 12 6 0 0.029448 1.470318 -1.680926 13 6 0 0.029445 -1.470313 -1.680928 14 8 0 -3.147602 -0.000003 -0.086009 15 8 0 -1.933518 -0.000008 2.248045 16 1 0 0.021338 2.550189 -1.691668 17 1 0 -0.751174 1.040208 -2.292982 18 1 0 0.021334 -2.550183 -1.691672 19 1 0 -0.751177 -1.040201 -2.292982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346707 0.000000 3 C 2.469026 1.473223 0.000000 4 C 2.875057 2.526925 1.487936 0.000000 5 C 2.438164 2.832759 2.526925 1.473223 0.000000 6 C 1.458305 2.438164 2.875057 2.469026 1.346707 7 H 1.089159 2.134109 3.470739 3.962738 3.393697 8 H 2.129645 1.090228 2.187592 3.499226 3.922910 9 H 3.441784 3.922910 3.499226 2.187592 1.090228 10 H 2.184193 3.393697 3.962738 3.470739 2.134109 11 S 5.033582 4.420090 3.617367 3.617366 4.420088 12 C 4.218129 3.780498 2.486097 1.343579 2.441734 13 C 3.674816 2.441734 1.343579 2.486097 3.780498 14 O 6.092172 5.297644 4.234994 4.234996 5.297647 15 O 5.152528 4.800247 4.380147 4.380150 4.800250 16 H 4.878809 4.664380 3.486922 2.137662 2.703389 17 H 4.920389 4.221483 2.772599 2.142846 3.453639 18 H 4.045352 2.703389 2.137662 3.486922 4.664380 19 H 4.601777 3.453639 2.142847 2.772599 4.221483 6 7 8 9 10 6 C 0.000000 7 H 2.184193 0.000000 8 H 3.441784 2.493108 0.000000 9 H 2.129645 4.305492 5.013002 0.000000 10 H 1.089159 2.457943 4.305492 2.493108 0.000000 11 S 5.033582 5.869429 4.873716 4.873714 5.869428 12 C 3.674816 5.305059 4.658435 2.638111 4.573374 13 C 4.218129 4.573374 2.638111 4.658435 5.305059 14 O 6.092173 6.995937 5.677873 5.677878 6.995939 15 O 5.152529 5.809058 5.224269 5.224275 5.809061 16 H 4.045352 5.937883 5.614202 2.439485 4.766764 17 H 4.601777 6.004261 4.925664 3.719284 5.562160 18 H 4.878808 4.766763 2.439485 5.614202 5.937883 19 H 4.920389 5.562160 3.719284 4.925664 6.004261 11 12 13 14 15 11 S 0.000000 12 C 3.622197 0.000000 13 C 3.622197 2.940631 0.000000 14 O 1.406266 3.846980 3.846974 0.000000 15 O 1.405052 4.631621 4.631615 2.630933 0.000000 16 H 4.181147 1.079955 4.020524 4.373077 5.083926 17 H 3.577779 1.081192 2.699387 3.419889 4.806341 18 H 4.181148 4.020524 1.079955 4.373069 5.083917 19 H 3.577777 2.699387 1.081192 3.419882 4.806335 16 17 18 19 16 H 0.000000 17 H 1.799554 0.000000 18 H 5.100372 3.721459 0.000000 19 H 3.721459 2.080409 1.799554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174073 0.5715510 0.5453938 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5400798807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_IRC.chk" B after Tr= 0.000372 0.000000 -0.000459 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132204758988E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.42D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.54D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004684 -0.000002731 -0.000005475 2 6 0.000052832 0.000004333 -0.000055984 3 6 0.000094853 -0.000003051 -0.000114338 4 6 0.000094860 0.000003040 -0.000114363 5 6 0.000052830 -0.000004334 -0.000055997 6 6 0.000004678 0.000002735 -0.000005464 7 1 -0.000004205 0.000000621 0.000001813 8 1 0.000004560 0.000000464 -0.000005114 9 1 0.000004560 -0.000000463 -0.000005122 10 1 -0.000004206 -0.000000618 0.000001810 11 16 -0.000275693 0.000000010 0.000476987 12 6 0.000136321 -0.000003803 -0.000160880 13 6 0.000136328 0.000003795 -0.000160891 14 8 0.000090627 0.000000000 0.000051077 15 8 -0.000446437 -0.000000011 0.000211707 16 1 0.000011422 -0.000000266 -0.000014003 17 1 0.000015285 0.000000113 -0.000015877 18 1 0.000011408 0.000000267 -0.000014004 19 1 0.000015291 -0.000000100 -0.000015885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476987 RMS 0.000111243 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015170962 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.43615 # 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 2.869808 -0.729153 0.530257 2 6 0 1.959097 -1.416370 -0.185258 3 6 0 0.927896 -0.743953 -0.994504 4 6 0 0.927897 0.743956 -0.994503 5 6 0 1.959099 1.416370 -0.185256 6 6 0 2.869809 0.729150 0.530258 7 1 0 3.630784 -1.228967 1.128048 8 1 0 1.948932 -2.506489 -0.196692 9 1 0 1.948936 2.506489 -0.196688 10 1 0 3.630786 1.228962 1.128050 11 16 0 -2.105989 0.000003 0.862332 12 6 0 0.036682 1.470275 -1.689756 13 6 0 0.036679 -1.470269 -1.689759 14 8 0 -3.144986 -0.000003 -0.085371 15 8 0 -1.951558 -0.000008 2.258927 16 1 0 0.028606 2.550131 -1.700680 17 1 0 -0.742386 1.040010 -2.303683 18 1 0 0.028602 -2.550125 -1.700684 19 1 0 -0.742387 -1.040002 -2.303685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346708 0.000000 3 C 2.469035 1.473227 0.000000 4 C 2.875058 2.526907 1.487909 0.000000 5 C 2.438158 2.832740 2.526907 1.473227 0.000000 6 C 1.458303 2.438158 2.875058 2.469035 1.346708 7 H 1.089153 2.134111 3.470745 3.962732 3.393686 8 H 2.129645 1.090226 2.187590 3.499201 3.922888 9 H 3.441777 3.922888 3.499201 2.187590 1.090226 10 H 2.184184 3.393686 3.962732 3.470745 2.134111 11 S 5.039890 4.430404 3.633974 3.633974 4.430404 12 C 4.218121 3.780465 2.486050 1.343571 2.441745 13 C 3.674825 2.441745 1.343571 2.486050 3.780465 14 O 6.090024 5.297899 4.238909 4.238912 5.297902 15 O 5.173540 4.824245 4.407893 4.407896 4.824251 16 H 4.878853 4.664378 3.486889 2.137680 2.703466 17 H 4.920273 4.221319 2.772420 2.142766 3.453607 18 H 4.045428 2.703466 2.137681 3.486889 4.664378 19 H 4.601717 3.453607 2.142766 2.772420 4.221319 6 7 8 9 10 6 C 0.000000 7 H 2.184184 0.000000 8 H 3.441777 2.493115 0.000000 9 H 2.129645 4.305481 5.012977 0.000000 10 H 1.089153 2.457930 4.305481 2.493115 0.000000 11 S 5.039890 5.872950 4.883279 4.883279 5.872950 12 C 3.674825 5.305045 4.658389 2.638126 4.573385 13 C 4.218121 4.573385 2.638126 4.658389 5.305045 14 O 6.090026 6.992410 5.678280 5.678286 6.992413 15 O 5.173543 5.826815 5.246554 5.246563 5.826819 16 H 4.045428 5.937926 5.614181 2.439583 4.766854 17 H 4.601717 6.004136 4.925470 3.719301 5.562116 18 H 4.878853 4.766855 2.439583 5.614181 5.937927 19 H 4.920273 5.562116 3.719302 4.925470 6.004136 11 12 13 14 15 11 S 0.000000 12 C 3.642237 0.000000 13 C 3.642238 2.940544 0.000000 14 O 1.406291 3.854708 3.854703 0.000000 15 O 1.405107 4.659069 4.659063 2.630589 0.000000 16 H 4.198651 1.079941 4.020423 4.379965 5.109084 17 H 3.600649 1.081194 2.699138 3.431475 4.833336 18 H 4.198652 4.020423 1.079941 4.379956 5.109075 19 H 3.600650 2.699138 1.081194 3.431471 4.833332 16 17 18 19 16 H 0.000000 17 H 1.799585 0.000000 18 H 5.100256 3.721169 0.000000 19 H 3.721169 2.080011 1.799585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117717 0.5695014 0.5426897 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2991946655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_IRC.chk" B after Tr= 0.000370 0.000000 -0.000453 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132671291856E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.68D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006775 -0.000002513 -0.000008039 2 6 0.000050245 0.000003992 -0.000053102 3 6 0.000087999 -0.000002809 -0.000105281 4 6 0.000087994 0.000002820 -0.000105260 5 6 0.000050249 -0.000003991 -0.000053093 6 6 0.000006779 0.000002511 -0.000008051 7 1 -0.000003596 0.000000567 0.000001310 8 1 0.000004329 0.000000429 -0.000004835 9 1 0.000004328 -0.000000429 -0.000004828 10 1 -0.000003595 -0.000000569 0.000001313 11 16 -0.000260881 0.000000010 0.000449689 12 6 0.000125325 -0.000003457 -0.000146758 13 6 0.000125313 0.000003464 -0.000146742 14 8 0.000096708 -0.000000006 0.000047864 15 8 -0.000426976 -0.000000005 0.000190205 16 1 0.000010488 -0.000000244 -0.000012771 17 1 0.000014011 0.000000107 -0.000014431 18 1 0.000010500 0.000000242 -0.000012769 19 1 0.000014004 -0.000000119 -0.000014423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449689 RMS 0.000104714 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 = 0.016959254 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.68045 # 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 2.870484 -0.729152 0.529857 2 6 0 1.961957 -1.416360 -0.188439 3 6 0 0.933018 -0.743940 -1.000563 4 6 0 0.933020 0.743943 -1.000562 5 6 0 1.961958 1.416360 -0.188436 6 6 0 2.870485 0.729149 0.529859 7 1 0 3.629731 -1.228961 1.129837 8 1 0 1.951968 -2.506476 -0.200097 9 1 0 1.951970 2.506476 -0.200091 10 1 0 3.629732 1.228956 1.129840 11 16 0 -2.111206 0.000004 0.871696 12 6 0 0.043770 1.470234 -1.698341 13 6 0 0.043767 -1.470229 -1.698342 14 8 0 -3.142011 -0.000004 -0.084947 15 8 0 -1.969957 -0.000009 2.269740 16 1 0 0.035725 2.550075 -1.709436 17 1 0 -0.733816 1.039819 -2.314043 18 1 0 0.035721 -2.550070 -1.709440 19 1 0 -0.733820 -1.039811 -2.314042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346709 0.000000 3 C 2.469043 1.473230 0.000000 4 C 2.875058 2.526888 1.487883 0.000000 5 C 2.438152 2.832721 2.526888 1.473230 0.000000 6 C 1.458301 2.438152 2.875058 2.469043 1.346709 7 H 1.089147 2.134114 3.470750 3.962726 3.393675 8 H 2.129645 1.090224 2.187587 3.499175 3.922867 9 H 3.441770 3.922867 3.499175 2.187587 1.090224 10 H 2.184176 3.393675 3.962726 3.470750 2.134114 11 S 5.046361 4.440792 3.650494 3.650494 4.440790 12 C 4.218113 3.780433 2.486006 1.343563 2.441754 13 C 3.674833 2.441754 1.343563 2.486006 3.780433 14 O 6.087670 5.297854 4.242365 4.242367 5.297858 15 O 5.195066 4.848572 4.435717 4.435720 4.848576 16 H 4.878895 4.664377 3.486857 2.137698 2.703539 17 H 4.920163 4.221161 2.772249 2.142689 3.453576 18 H 4.045500 2.703539 2.137698 3.486857 4.664377 19 H 4.601660 3.453576 2.142689 2.772249 4.221161 6 7 8 9 10 6 C 0.000000 7 H 2.184176 0.000000 8 H 3.441770 2.493122 0.000000 9 H 2.129645 4.305471 5.012953 0.000000 10 H 1.089147 2.457916 4.305471 2.493122 0.000000 11 S 5.046360 5.876678 4.892910 4.892907 5.876677 12 C 3.674833 5.305031 4.658345 2.638140 4.573396 13 C 4.218113 4.573395 2.638139 4.658345 5.305031 14 O 6.087672 6.988742 5.678405 5.678410 6.988744 15 O 5.195068 5.845187 5.269153 5.269160 5.845190 16 H 4.045500 5.937968 5.614161 2.439676 4.766941 17 H 4.601660 6.004016 4.925283 3.719318 5.562073 18 H 4.878895 4.766941 2.439676 5.614161 5.937967 19 H 4.920163 5.562073 3.719318 4.925283 6.004016 11 12 13 14 15 11 S 0.000000 12 C 3.662047 0.000000 13 C 3.662047 2.940463 0.000000 14 O 1.406315 3.861844 3.861837 0.000000 15 O 1.405162 4.686404 4.686396 2.630259 0.000000 16 H 4.215973 1.079928 4.020327 4.386328 5.134154 17 H 3.623169 1.081197 2.698900 3.442311 4.860078 18 H 4.215973 4.020327 1.079928 4.386319 5.134144 19 H 3.623167 2.698900 1.081197 3.442303 4.860071 16 17 18 19 16 H 0.000000 17 H 1.799616 0.000000 18 H 5.100145 3.720891 0.000000 19 H 3.720892 2.079630 1.799616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063802 0.5674304 0.5400094 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0622916970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_IRC.chk" B after Tr= 0.000369 0.000000 -0.000447 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133107807568E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.54D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.74D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008906 -0.000002284 -0.000010475 2 6 0.000047738 0.000003630 -0.000050223 3 6 0.000081280 -0.000002571 -0.000096398 4 6 0.000081284 0.000002568 -0.000096413 5 6 0.000047732 -0.000003630 -0.000050226 6 6 0.000008902 0.000002285 -0.000010466 7 1 -0.000002977 0.000000514 0.000000843 8 1 0.000004112 0.000000391 -0.000004559 9 1 0.000004112 -0.000000390 -0.000004562 10 1 -0.000002977 -0.000000513 0.000000841 11 16 -0.000246743 0.000000021 0.000422867 12 6 0.000114532 -0.000003117 -0.000133019 13 6 0.000114531 0.000003111 -0.000133021 14 8 0.000102578 -0.000000009 0.000045228 15 8 -0.000407672 -0.000000013 0.000168773 16 1 0.000009595 -0.000000218 -0.000011573 17 1 0.000012738 0.000000115 -0.000013020 18 1 0.000009588 0.000000219 -0.000011573 19 1 0.000012740 -0.000000108 -0.000013024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422867 RMS 0.000098376 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019080815 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.92475 # 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 2.871326 -0.729151 0.529262 2 6 0 1.964871 -1.416351 -0.191658 3 6 0 0.938076 -0.743927 -1.006493 4 6 0 0.938077 0.743930 -1.006491 5 6 0 1.964873 1.416351 -0.191655 6 6 0 2.871327 0.729148 0.529264 7 1 0 3.628935 -1.228954 1.131302 8 1 0 1.955053 -2.506464 -0.203532 9 1 0 1.955056 2.506464 -0.203526 10 1 0 3.628936 1.228949 1.131305 11 16 0 -2.116411 0.000004 0.881069 12 6 0 0.050691 1.470196 -1.706651 13 6 0 0.050688 -1.470190 -1.706652 14 8 0 -3.138651 -0.000004 -0.084754 15 8 0 -1.988737 -0.000009 2.280472 16 1 0 0.042676 2.550023 -1.717909 17 1 0 -0.725499 1.039637 -2.324017 18 1 0 0.042671 -2.550017 -1.717912 19 1 0 -0.725502 -1.039629 -2.324017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346711 0.000000 3 C 2.469052 1.473234 0.000000 4 C 2.875058 2.526870 1.487857 0.000000 5 C 2.438146 2.832702 2.526870 1.473234 0.000000 6 C 1.458299 2.438146 2.875058 2.469052 1.346711 7 H 1.089140 2.134115 3.470755 3.962720 3.393664 8 H 2.129644 1.090222 2.187584 3.499149 3.922845 9 H 3.441763 3.922845 3.499149 2.187584 1.090222 10 H 2.184167 3.393664 3.962720 3.470755 2.134115 11 S 5.053014 4.451255 3.666908 3.666907 4.451253 12 C 4.218105 3.780402 2.485963 1.343555 2.441762 13 C 3.674840 2.441762 1.343555 2.485963 3.780402 14 O 6.085105 5.297491 4.245319 4.245321 5.297495 15 O 5.217145 4.873241 4.463607 4.463611 4.873246 16 H 4.878936 4.664375 3.486827 2.137716 2.703610 17 H 4.920057 4.221010 2.772085 2.142616 3.453547 18 H 4.045570 2.703610 2.137716 3.486827 4.664375 19 H 4.601605 3.453547 2.142616 2.772085 4.221010 6 7 8 9 10 6 C 0.000000 7 H 2.184167 0.000000 8 H 3.441763 2.493129 0.000000 9 H 2.129644 4.305460 5.012928 0.000000 10 H 1.089140 2.457903 4.305460 2.493129 0.000000 11 S 5.053014 5.880642 4.902607 4.902605 5.880641 12 C 3.674840 5.305018 4.658303 2.638151 4.573405 13 C 4.218105 4.573405 2.638151 4.658303 5.305018 14 O 6.085106 6.984936 5.678228 5.678234 6.984939 15 O 5.217147 5.864225 5.292076 5.292085 5.864229 16 H 4.045570 5.938006 5.614141 2.439764 4.767024 17 H 4.601605 6.003901 4.925104 3.719333 5.562032 18 H 4.878936 4.767024 2.439764 5.614141 5.938006 19 H 4.920057 5.562032 3.719333 4.925104 6.003901 11 12 13 14 15 11 S 0.000000 12 C 3.681588 0.000000 13 C 3.681588 2.940386 0.000000 14 O 1.406339 3.868326 3.868318 0.000000 15 O 1.405215 4.713589 4.713582 2.629943 0.000000 16 H 4.233077 1.079915 4.020237 4.392115 5.159105 17 H 3.645277 1.081200 2.698674 3.452311 4.886508 18 H 4.233078 4.020237 1.079915 4.392105 5.159093 19 H 3.645277 2.698674 1.081200 3.452305 4.886501 16 17 18 19 16 H 0.000000 17 H 1.799646 0.000000 18 H 5.100040 3.720627 0.000000 19 H 3.720627 2.079266 1.799646 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012468 0.5653377 0.5373544 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8296386647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_IRC.chk" B after Tr= 0.000367 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133515191246E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.64D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011049 -0.000002043 -0.000012720 2 6 0.000045322 0.000003249 -0.000047445 3 6 0.000074758 -0.000002307 -0.000087783 4 6 0.000074758 0.000002308 -0.000087780 5 6 0.000045324 -0.000003248 -0.000047444 6 6 0.000011051 0.000002044 -0.000012723 7 1 -0.000002358 0.000000456 0.000000412 8 1 0.000003897 0.000000352 -0.000004284 9 1 0.000003897 -0.000000352 -0.000004283 10 1 -0.000002358 -0.000000456 0.000000412 11 16 -0.000233358 0.000000021 0.000396603 12 6 0.000104001 -0.000002757 -0.000119735 13 6 0.000103997 0.000002758 -0.000119729 14 8 0.000108208 -0.000000009 0.000043235 15 8 -0.000388579 -0.000000014 0.000147425 16 1 0.000008709 -0.000000194 -0.000010410 17 1 0.000011487 0.000000108 -0.000011672 18 1 0.000008710 0.000000194 -0.000010410 19 1 0.000011486 -0.000000110 -0.000011669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396603 RMS 0.000092259 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 = 0.021602883 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.16905 # 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 2.872357 -0.729150 0.528455 2 6 0 1.967849 -1.416341 -0.194917 3 6 0 0.943060 -0.743914 -1.012277 4 6 0 0.943061 0.743917 -1.012275 5 6 0 1.967851 1.416341 -0.194914 6 6 0 2.872358 0.729147 0.528457 7 1 0 3.628432 -1.228947 1.132412 8 1 0 1.958196 -2.506451 -0.206999 9 1 0 1.958199 2.506451 -0.206993 10 1 0 3.628433 1.228942 1.132415 11 16 0 -2.121603 0.000005 0.890444 12 6 0 0.057424 1.470160 -1.714654 13 6 0 0.057420 -1.470155 -1.714655 14 8 0 -3.134881 -0.000005 -0.084811 15 8 0 -2.007921 -0.000010 2.291105 16 1 0 0.049435 2.549973 -1.726066 17 1 0 -0.717470 1.039463 -2.333560 18 1 0 0.049429 -2.549968 -1.726069 19 1 0 -0.717473 -1.039455 -2.333559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346712 0.000000 3 C 2.469060 1.473237 0.000000 4 C 2.875058 2.526852 1.487831 0.000000 5 C 2.438139 2.832682 2.526852 1.473237 0.000000 6 C 1.458296 2.438139 2.875058 2.469060 1.346712 7 H 1.089133 2.134117 3.470759 3.962713 3.393652 8 H 2.129644 1.090220 2.187581 3.499123 3.922823 9 H 3.441756 3.922823 3.499123 2.187581 1.090220 10 H 2.184157 3.393652 3.962713 3.470759 2.134117 11 S 5.059875 4.461800 3.683194 3.683193 4.461798 12 C 4.218098 3.780373 2.485923 1.343547 2.441770 13 C 3.674847 2.441770 1.343547 2.485923 3.780373 14 O 6.082323 5.296791 4.247729 4.247732 5.296795 15 O 5.239818 4.898270 4.491549 4.491553 4.898275 16 H 4.878975 4.664374 3.486797 2.137734 2.703677 17 H 4.919957 4.220865 2.771927 2.142546 3.453519 18 H 4.045637 2.703677 2.137734 3.486797 4.664374 19 H 4.601553 3.453519 2.142546 2.771927 4.220865 6 7 8 9 10 6 C 0.000000 7 H 2.184157 0.000000 8 H 3.441756 2.493136 0.000000 9 H 2.129644 4.305449 5.012903 0.000000 10 H 1.089133 2.457889 4.305449 2.493136 0.000000 11 S 5.059874 5.884876 4.912378 4.912375 5.884874 12 C 3.674847 5.305004 4.658262 2.638160 4.573412 13 C 4.218098 4.573412 2.638160 4.658262 5.305004 14 O 6.082325 6.980998 5.677732 5.677739 6.981001 15 O 5.239820 5.883989 5.315342 5.315351 5.883993 16 H 4.045637 5.938043 5.614122 2.439848 4.767103 17 H 4.601553 6.003791 4.924932 3.719347 5.561992 18 H 4.878975 4.767103 2.439848 5.614122 5.938043 19 H 4.919957 5.561992 3.719347 4.924932 6.003791 11 12 13 14 15 11 S 0.000000 12 C 3.700817 0.000000 13 C 3.700818 2.940315 0.000000 14 O 1.406363 3.874091 3.874083 0.000000 15 O 1.405267 4.740586 4.740578 2.629642 0.000000 16 H 4.249925 1.079903 4.020152 4.397269 5.183898 17 H 3.666914 1.081205 2.698458 3.461393 4.912565 18 H 4.249927 4.020152 1.079903 4.397257 5.183885 19 H 3.666913 2.698458 1.081205 3.461385 4.912558 16 17 18 19 16 H 0.000000 17 H 1.799676 0.000000 18 H 5.099941 3.720375 0.000000 19 H 3.720375 2.078918 1.799676 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963869 0.5632226 0.5347263 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6015413353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic_frozen_TS_IRC.chk" B after Tr= 0.000364 0.000000 -0.000431 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133894438504E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.72D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013214 -0.000001787 -0.000014812 2 6 0.000043005 0.000002848 -0.000044717 3 6 0.000068451 -0.000002023 -0.000079433 4 6 0.000068452 0.000002023 -0.000079438 5 6 0.000043005 -0.000002847 -0.000044719 6 6 0.000013214 0.000001788 -0.000014812 7 1 -0.000001739 0.000000396 0.000000014 8 1 0.000003693 0.000000311 -0.000004017 9 1 0.000003693 -0.000000311 -0.000004018 10 1 -0.000001739 -0.000000396 0.000000014 11 16 -0.000220804 0.000000023 0.000370973 12 6 0.000093755 -0.000002393 -0.000106916 13 6 0.000093752 0.000002392 -0.000106914 14 8 0.000113575 -0.000000010 0.000041931 15 8 -0.000369752 -0.000000014 0.000126194 16 1 0.000007857 -0.000000168 -0.000009292 17 1 0.000010256 0.000000101 -0.000010373 18 1 0.000007855 0.000000168 -0.000009292 19 1 0.000010256 -0.000000100 -0.000010374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370973 RMS 0.000086392 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 = 0.024600973 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.41335 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001496 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41335 2 -0.01735 -14.16905 3 -0.01731 -13.92475 4 -0.01727 -13.68045 5 -0.01722 -13.43615 6 -0.01717 -13.19184 7 -0.01712 -12.94753 8 -0.01706 -12.70322 9 -0.01700 -12.45892 10 -0.01694 -12.21461 11 -0.01688 -11.97030 12 -0.01681 -11.72598 13 -0.01673 -11.48167 14 -0.01666 -11.23736 15 -0.01658 -10.99305 16 -0.01650 -10.74874 17 -0.01641 -10.50442 18 -0.01632 -10.26011 19 -0.01623 -10.01580 20 -0.01614 -9.77148 21 -0.01604 -9.52717 22 -0.01593 -9.28286 23 -0.01583 -9.03855 24 -0.01572 -8.79423 25 -0.01560 -8.54992 26 -0.01548 -8.30561 27 -0.01536 -8.06130 28 -0.01523 -7.81699 29 -0.01510 -7.57268 30 -0.01495 -7.32837 31 -0.01480 -7.08406 32 -0.01464 -6.83975 33 -0.01447 -6.59544 34 -0.01429 -6.35113 35 -0.01409 -6.10681 36 -0.01388 -5.86250 37 -0.01366 -5.61819 38 -0.01341 -5.37388 39 -0.01315 -5.12958 40 -0.01286 -4.88528 41 -0.01255 -4.64099 42 -0.01221 -4.39671 43 -0.01184 -4.15243 44 -0.01143 -3.90817 45 -0.01098 -3.66391 46 -0.01049 -3.41966 47 -0.00995 -3.17541 48 -0.00935 -2.93116 49 -0.00869 -2.68692 50 -0.00797 -2.44266 51 -0.00718 -2.19840 52 -0.00634 -1.95414 53 -0.00543 -1.70986 54 -0.00448 -1.46559 55 -0.00351 -1.22131 56 -0.00254 -0.97703 57 -0.00162 -0.73275 58 -0.00082 -0.48849 59 -0.00023 -0.24425 60 0.00000 0.00000 61 -0.00030 0.24427 62 -0.00137 0.48850 63 -0.00340 0.73276 64 -0.00647 0.97705 65 -0.01052 1.22133 66 -0.01536 1.46562 67 -0.02077 1.70990 68 -0.02655 1.95418 69 -0.03252 2.19846 70 -0.03854 2.44274 71 -0.04448 2.68702 72 -0.05024 2.93130 73 -0.05572 3.17557 74 -0.06083 3.41984 75 -0.06549 3.66409 76 -0.06964 3.90830 77 -0.07325 4.15244 78 -0.07631 4.39647 79 -0.07884 4.64035 80 -0.08093 4.88413 81 -0.08267 5.12797 82 -0.08415 5.37196 83 -0.08540 5.61602 84 -0.08648 5.86006 85 -0.08741 6.10405 86 -0.08822 6.34801 87 -0.08895 6.59199 88 -0.08963 6.83604 89 -0.09026 7.08019 90 -0.09087 7.32441 91 -0.09145 7.56867 92 -0.09202 7.81295 93 -0.09257 8.05725 94 -0.09310 8.30155 95 -0.09362 8.54586 96 -0.09413 8.79017 97 -0.09462 9.03448 98 -0.09510 9.27879 99 -0.09556 9.52310 100 -0.09601 9.76741 101 -0.09645 10.01172 102 -0.09687 10.25603 103 -0.09729 10.50035 104 -0.09769 10.74466 105 -0.09807 10.98897 106 -0.09845 11.23328 107 -0.09881 11.47759 108 -0.09916 11.72190 109 -0.09950 11.96622 110 -0.09983 12.21053 111 -0.10015 12.45484 112 -0.10045 12.69915 113 -0.10075 12.94346 114 -0.10103 13.18778 115 -0.10130 13.43209 116 -0.10157 13.67640 117 -0.10182 13.92071 118 -0.10207 14.16502 119 -0.10230 14.40934 120 -0.10253 14.65365 121 -0.10274 14.89796 122 -0.10295 15.14227 123 -0.10315 15.38658 124 -0.10333 15.63090 125 -0.10351 15.87521 126 -0.10369 16.11952 127 -0.10385 16.36383 128 -0.10401 16.60814 129 -0.10415 16.85245 130 -0.10429 17.09676 131 -0.10443 17.34108 132 -0.10455 17.58539 133 -0.10467 17.82970 134 -0.10478 18.07401 135 -0.10488 18.31832 136 -0.10498 18.56264 137 -0.10507 18.80695 138 -0.10515 19.05126 139 -0.10523 19.29557 140 -0.10530 19.53989 141 -0.10536 19.78420 142 -0.10541 20.02852 143 -0.10547 20.27283 144 -0.10551 20.51714 145 -0.10555 20.76146 -------------------------------------------------------------------------- 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 2.872357 -0.729150 0.528455 2 6 0 1.967849 -1.416341 -0.194917 3 6 0 0.943060 -0.743914 -1.012277 4 6 0 0.943061 0.743917 -1.012275 5 6 0 1.967851 1.416341 -0.194914 6 6 0 2.872358 0.729147 0.528457 7 1 0 3.628432 -1.228947 1.132412 8 1 0 1.958196 -2.506451 -0.206999 9 1 0 1.958199 2.506451 -0.206993 10 1 0 3.628433 1.228942 1.132415 11 16 0 -2.121603 0.000005 0.890444 12 6 0 0.057424 1.470160 -1.714654 13 6 0 0.057420 -1.470155 -1.714655 14 8 0 -3.134881 -0.000005 -0.084811 15 8 0 -2.007921 -0.000010 2.291105 16 1 0 0.049435 2.549973 -1.726066 17 1 0 -0.717470 1.039463 -2.333560 18 1 0 0.049429 -2.549968 -1.726069 19 1 0 -0.717473 -1.039455 -2.333559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346712 0.000000 3 C 2.469060 1.473237 0.000000 4 C 2.875058 2.526852 1.487831 0.000000 5 C 2.438139 2.832682 2.526852 1.473237 0.000000 6 C 1.458296 2.438139 2.875058 2.469060 1.346712 7 H 1.089133 2.134117 3.470759 3.962713 3.393652 8 H 2.129644 1.090220 2.187581 3.499123 3.922823 9 H 3.441756 3.922823 3.499123 2.187581 1.090220 10 H 2.184157 3.393652 3.962713 3.470759 2.134117 11 S 5.059875 4.461800 3.683194 3.683193 4.461798 12 C 4.218098 3.780373 2.485923 1.343547 2.441770 13 C 3.674847 2.441770 1.343547 2.485923 3.780373 14 O 6.082323 5.296791 4.247729 4.247732 5.296795 15 O 5.239818 4.898270 4.491549 4.491553 4.898275 16 H 4.878975 4.664374 3.486797 2.137734 2.703677 17 H 4.919957 4.220865 2.771927 2.142546 3.453519 18 H 4.045637 2.703677 2.137734 3.486797 4.664374 19 H 4.601553 3.453519 2.142546 2.771927 4.220865 6 7 8 9 10 6 C 0.000000 7 H 2.184157 0.000000 8 H 3.441756 2.493136 0.000000 9 H 2.129644 4.305449 5.012903 0.000000 10 H 1.089133 2.457889 4.305449 2.493136 0.000000 11 S 5.059874 5.884876 4.912378 4.912375 5.884874 12 C 3.674847 5.305004 4.658262 2.638160 4.573412 13 C 4.218098 4.573412 2.638160 4.658262 5.305004 14 O 6.082325 6.980998 5.677732 5.677739 6.981001 15 O 5.239820 5.883989 5.315342 5.315351 5.883993 16 H 4.045637 5.938043 5.614122 2.439848 4.767103 17 H 4.601553 6.003791 4.924932 3.719347 5.561992 18 H 4.878975 4.767103 2.439848 5.614122 5.938043 19 H 4.919957 5.561992 3.719347 4.924932 6.003791 11 12 13 14 15 11 S 0.000000 12 C 3.700817 0.000000 13 C 3.700818 2.940315 0.000000 14 O 1.406363 3.874091 3.874083 0.000000 15 O 1.405267 4.740586 4.740578 2.629642 0.000000 16 H 4.249925 1.079903 4.020152 4.397269 5.183898 17 H 3.666914 1.081205 2.698458 3.461393 4.912565 18 H 4.249927 4.020152 1.079903 4.397257 5.183885 19 H 3.666913 2.698458 1.081205 3.461385 4.912558 16 17 18 19 16 H 0.000000 17 H 1.799676 0.000000 18 H 5.099941 3.720375 0.000000 19 H 3.720375 2.078918 1.799676 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963869 0.5632226 0.5347263 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03313 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11232 0.13537 0.13851 0.14948 Alpha virt. eigenvalues -- 0.16351 0.18497 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21539 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.133031 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174329 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.946355 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.946355 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.174329 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.133031 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851642 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847566 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847566 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851642 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.856726 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.369079 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.369079 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.576386 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.567730 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841572 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.836006 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841572 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.836006 Mulliken charges: 1 1 C -0.133031 2 C -0.174329 3 C 0.053645 4 C 0.053645 5 C -0.174329 6 C -0.133031 7 H 0.148358 8 H 0.152434 9 H 0.152434 10 H 0.148358 11 S 1.143274 12 C -0.369079 13 C -0.369079 14 O -0.576386 15 O -0.567730 16 H 0.158428 17 H 0.163994 18 H 0.158428 19 H 0.163994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015327 2 C -0.021894 3 C 0.053645 4 C 0.053645 5 C -0.021895 6 C 0.015327 11 S 1.143274 12 C -0.046657 13 C -0.046656 14 O -0.576386 15 O -0.567730 APT charges: 1 1 C -0.133031 2 C -0.174329 3 C 0.053645 4 C 0.053645 5 C -0.174329 6 C -0.133031 7 H 0.148358 8 H 0.152434 9 H 0.152434 10 H 0.148358 11 S 1.143274 12 C -0.369079 13 C -0.369079 14 O -0.576386 15 O -0.567730 16 H 0.158428 17 H 0.163994 18 H 0.158428 19 H 0.163994 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015327 2 C -0.021894 3 C 0.053645 4 C 0.053645 5 C -0.021895 6 C 0.015327 11 S 1.143274 12 C -0.046657 13 C -0.046656 14 O -0.576386 15 O -0.567730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4965 Y= 0.0001 Z= -0.6505 Tot= 2.5798 N-N= 3.206015413353D+02 E-N=-5.697958013206D+02 KE=-3.403485742383D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.164 0.000 70.631 51.868 0.000 77.915 This type of calculation cannot be archived. THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM Job cpu time: 0 days 0 hours 9 minutes 43.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 19:06:36 2017.