Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8240. 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 18-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal D iene\Cheletropic\E3 Cheletropic IRC PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.65605 0.72992 -0.64526 C -0.65605 -0.72992 -0.64526 C -1.80164 -1.41358 -0.05878 C -2.85283 -0.72399 0.44645 C -2.85283 0.72399 0.44645 C -1.80165 1.41358 -0.05878 C 0.48516 1.41321 -0.99085 C 0.48516 -1.41321 -0.99084 H -1.7839 -2.50333 -0.05894 H -3.71958 -1.23183 0.86827 H -3.71958 1.23183 0.86827 H -1.78391 2.50333 -0.05894 H 1.17755 1.09227 -1.76334 H 1.17755 -1.09226 -1.76334 S 1.81079 0. 0.37048 O 3.12575 0. -0.18046 O 1.42183 0.00001 1.74025 H 0.60155 2.46558 -0.75837 H 0.60155 -2.46558 -0.75837 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656047 0.729923 -0.645262 2 6 0 -0.656046 -0.729924 -0.645260 3 6 0 -1.801644 -1.413581 -0.058779 4 6 0 -2.852833 -0.723994 0.446449 5 6 0 -2.852834 0.723991 0.446449 6 6 0 -1.801646 1.413579 -0.058781 7 6 0 0.485155 1.413212 -0.990846 8 6 0 0.485160 -1.413210 -0.990841 9 1 0 -1.783902 -2.503328 -0.058936 10 1 0 -3.719581 -1.231829 0.868271 11 1 0 -3.719583 1.231825 0.868271 12 1 0 -1.783907 2.503326 -0.058939 13 1 0 1.177546 1.092265 -1.763338 14 1 0 1.177546 -1.092263 -1.763338 15 16 0 1.810786 -0.000002 0.370476 16 8 0 3.125749 -0.000002 -0.180459 17 8 0 1.421826 0.000009 1.740253 18 1 0 0.601548 2.465578 -0.758373 19 1 0 0.601554 -2.465576 -0.758368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459847 0.000000 3 C 2.500193 1.457306 0.000000 4 C 2.851592 2.453108 1.354911 0.000000 5 C 2.453108 2.851592 2.435050 1.447985 0.000000 6 C 1.457307 2.500192 2.827160 2.435050 1.354912 7 C 1.374283 2.452509 3.753526 4.216116 3.699056 8 C 2.452508 1.374284 2.469456 3.699056 4.216116 9 H 3.474154 2.181925 1.089891 2.136365 3.437094 10 H 3.940113 3.453684 2.137975 1.089533 2.180462 11 H 3.453685 3.940113 3.396481 2.180463 1.089533 12 H 2.181926 3.474154 3.916947 3.437094 2.136365 13 H 2.177946 2.816475 4.249748 4.942258 4.611155 14 H 2.816473 2.177946 3.447367 4.611153 4.942257 15 S 2.765823 2.765821 3.902834 4.720093 4.720094 16 O 3.879538 3.879536 5.127593 6.054801 6.054803 17 O 3.246693 3.246695 3.952912 4.524469 4.524466 18 H 2.146354 3.435923 4.616561 4.853629 4.051849 19 H 3.435923 2.146355 2.715047 4.051849 4.853629 6 7 8 9 10 6 C 0.000000 7 C 2.469454 0.000000 8 C 3.753525 2.826422 0.000000 9 H 3.916947 4.621294 2.684296 0.000000 10 H 3.396481 5.303995 4.600983 2.494649 0.000000 11 H 2.137976 4.600982 5.303996 4.307893 2.463654 12 H 1.089891 2.684295 4.621294 5.006654 4.307892 13 H 3.447367 1.085890 2.711744 4.960186 6.025664 14 H 4.249746 2.711744 1.085890 3.696791 5.561178 15 S 3.902837 2.368052 2.368042 4.401456 5.687720 16 O 5.127596 3.102682 3.102674 5.512357 7.033902 17 O 3.952907 3.214560 3.214561 4.447524 5.358343 18 H 2.715046 1.084004 3.887491 5.556043 5.915145 19 H 4.616561 3.887492 1.084004 2.486168 4.779152 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.561179 3.696792 0.000000 14 H 6.025664 4.960185 2.184528 0.000000 15 S 5.687722 4.401462 2.479355 2.479353 0.000000 16 O 7.033904 5.512362 2.737526 2.737524 1.425713 17 O 5.358340 4.447518 3.678022 3.678027 1.423931 18 H 4.779152 2.486167 1.796585 3.741652 2.969115 19 H 5.915146 5.556043 3.741653 1.796586 2.969105 16 17 18 19 16 O 0.000000 17 O 2.567584 0.000000 18 H 3.575564 3.604860 0.000000 19 H 3.575555 3.604866 4.931154 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0052715 0.7011194 0.6546363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7115477830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.400173678082E-02 A.U. after 20 cycles NFock= 19 Conv=0.60D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=9.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.64D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=8.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.04D-08 Max=8.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.32D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948789 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948791 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172171 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125511 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125512 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172171 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412624 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412623 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844514 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824297 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824297 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659651 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672861 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643896 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834116 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834116 Mulliken charges: 1 1 C 0.051211 2 C 0.051209 3 C -0.172171 4 C -0.125511 5 C -0.125512 6 C -0.172171 7 C -0.412624 8 C -0.412623 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.175703 14 H 0.175703 15 S 1.340349 16 O -0.672861 17 O -0.643896 18 H 0.165884 19 H 0.165884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051211 2 C 0.051209 3 C -0.016685 4 C 0.024715 5 C 0.024715 6 C -0.016685 7 C -0.071038 8 C -0.071037 15 S 1.340349 16 O -0.672861 17 O -0.643896 APT charges: 1 1 C 0.051211 2 C 0.051209 3 C -0.172171 4 C -0.125511 5 C -0.125512 6 C -0.172171 7 C -0.412624 8 C -0.412623 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.175703 14 H 0.175703 15 S 1.340349 16 O -0.672861 17 O -0.643896 18 H 0.165884 19 H 0.165884 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051211 2 C 0.051209 3 C -0.016685 4 C 0.024715 5 C 0.024715 6 C -0.016685 7 C -0.071038 8 C -0.071037 15 S 1.340349 16 O -0.672861 17 O -0.643896 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377115477830D+02 E-N=-6.035220261734D+02 KE=-3.434124749193D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.065 0.000 83.333 -27.283 0.000 56.605 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007498 0.000006180 -0.000003355 2 6 0.000008268 -0.000006288 -0.000003643 3 6 -0.000002944 -0.000000439 0.000002701 4 6 0.000001732 -0.000002535 -0.000000512 5 6 0.000002086 0.000002780 -0.000000906 6 6 -0.000003635 0.000000165 0.000003009 7 6 -0.000011223 0.000000274 -0.000004892 8 6 -0.000012212 -0.000000260 -0.000005036 9 1 -0.000000087 -0.000000114 -0.000000116 10 1 -0.000000444 -0.000000243 0.000000076 11 1 -0.000000232 0.000000181 0.000000016 12 1 0.000000040 0.000000126 -0.000000151 13 1 0.000001012 -0.000000334 0.000001839 14 1 0.000001082 0.000000269 0.000001961 15 16 0.000006671 0.000000412 0.000006624 16 8 0.000001103 -0.000000079 -0.000000169 17 8 -0.000000007 -0.000000173 0.000001220 18 1 0.000000582 -0.000000489 0.000000623 19 1 0.000000708 0.000000567 0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012212 RMS 0.000003544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2444 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701730 0.727125 -0.663483 2 6 0 -0.701729 -0.727126 -0.663481 3 6 0 -1.843977 -1.412902 -0.080258 4 6 0 -2.896774 -0.722808 0.426035 5 6 0 -2.896775 0.722805 0.426035 6 6 0 -1.843979 1.412900 -0.080260 7 6 0 0.453926 1.404522 -0.998339 8 6 0 0.453931 -1.404520 -0.998334 9 1 0 -1.826512 -2.502517 -0.080266 10 1 0 -3.762675 -1.232236 0.847600 11 1 0 -3.762677 1.232232 0.847600 12 1 0 -1.826517 2.502515 -0.080269 13 1 0 1.125755 1.095231 -1.794437 14 1 0 1.125755 -1.095229 -1.794437 15 16 0 1.758996 -0.000002 0.341456 16 8 0 3.080201 -0.000002 -0.198876 17 8 0 1.379333 0.000009 1.716065 18 1 0 0.572214 2.455244 -0.758578 19 1 0 0.572220 -2.455242 -0.758573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454250 0.000000 3 C 2.494914 1.454362 0.000000 4 C 2.847380 2.450568 1.356814 0.000000 5 C 2.450569 2.847379 2.434330 1.445614 0.000000 6 C 1.454362 2.494913 2.825803 2.434330 1.356814 7 C 1.380775 2.447773 3.749815 4.216819 3.704156 8 C 2.447772 1.380776 2.474533 3.704157 4.216820 9 H 3.469274 2.181121 1.089755 2.137560 3.435769 10 H 3.935969 3.450782 2.138917 1.089504 2.179378 11 H 3.450783 3.935969 3.396920 2.179378 1.089505 12 H 2.181122 3.469274 3.915456 3.435768 2.137560 13 H 2.180427 2.817755 4.248347 4.941305 4.609766 14 H 2.817753 2.180426 3.443636 4.609764 4.941304 15 S 2.755683 2.755681 3.893012 4.712302 4.712304 16 O 3.879121 3.879119 5.124245 6.052866 6.052867 17 O 3.243729 3.243731 3.951307 4.524570 4.524568 18 H 2.149040 3.429206 4.610928 4.851516 4.054446 19 H 3.429206 2.149041 2.717460 4.054447 4.851516 6 7 8 9 10 6 C 0.000000 7 C 2.474532 0.000000 8 C 3.749815 2.809043 0.000000 9 H 3.915456 4.616082 2.692372 0.000000 10 H 3.396920 5.304688 4.606183 2.494650 0.000000 11 H 2.138918 4.606183 5.304689 4.307902 2.464468 12 H 1.089755 2.692371 4.616082 5.005032 4.307901 13 H 3.443637 1.086640 2.708114 4.959642 6.024468 14 H 4.248345 2.708114 1.086641 3.692522 5.558406 15 S 3.893015 2.339005 2.338996 4.392755 5.680091 16 O 5.124247 3.083691 3.083682 5.509308 7.031249 17 O 3.951302 3.193278 3.193280 4.445997 5.358443 18 H 2.717459 1.084202 3.869012 5.549179 5.913424 19 H 4.610928 3.869013 1.084202 2.493241 4.781930 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 5.558408 3.692523 0.000000 14 H 6.024467 4.959641 2.190460 0.000000 15 S 5.680093 4.392761 2.482452 2.482449 0.000000 16 O 7.031251 5.509314 2.750493 2.750490 1.427425 17 O 5.358440 4.445990 3.686115 3.686119 1.426077 18 H 4.781930 2.493240 1.796955 3.739689 2.940537 19 H 5.913425 5.549179 3.739689 1.796956 2.940528 16 17 18 19 16 O 0.000000 17 O 2.561240 0.000000 18 H 3.554082 3.578196 0.000000 19 H 3.554073 3.578202 4.910486 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207272 0.7029731 0.6560893 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0024595767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.chk" B after Tr= -0.082136 0.000000 -0.037861 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.370044191936E-02 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=8.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.29D-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=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=3.86D-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 -0.001040240 -0.000966031 0.000634974 2 6 -0.001039470 0.000965934 0.000634685 3 6 0.000520071 0.000138979 -0.000490327 4 6 -0.000229322 0.000524693 -0.000003358 5 6 -0.000228959 -0.000524455 -0.000003752 6 6 0.000519385 -0.000139251 -0.000490027 7 6 0.003542627 -0.002003427 0.002768961 8 6 0.003541643 0.002003451 0.002768837 9 1 0.000018139 0.000016525 -0.000015654 10 1 0.000014523 -0.000004878 -0.000004412 11 1 0.000014732 0.000004818 -0.000004470 12 1 0.000018267 -0.000016518 -0.000015688 13 1 -0.000362385 0.000211845 -0.000126061 14 1 -0.000362309 -0.000211906 -0.000125938 15 16 -0.005020719 0.000000430 -0.005387557 16 8 -0.000665530 -0.000000081 0.000506905 17 8 0.000315628 -0.000000198 -0.001237290 18 1 0.000221898 -0.000203194 0.000295040 19 1 0.000222022 0.000203264 0.000295134 ------------------------------------------------------------------- Cartesian Forces: Max 0.005387557 RMS 0.001403690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004809 at pt 43 Maximum DWI gradient std dev = 0.055066888 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.24426 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704694 0.723810 -0.661236 2 6 0 -0.704693 -0.723811 -0.661234 3 6 0 -1.842511 -1.412148 -0.081962 4 6 0 -2.897387 -0.721193 0.425866 5 6 0 -2.897388 0.721190 0.425865 6 6 0 -1.842513 1.412146 -0.081964 7 6 0 0.467041 1.395687 -0.986131 8 6 0 0.467044 -1.395686 -0.986126 9 1 0 -1.825535 -2.501597 -0.081217 10 1 0 -3.762018 -1.232683 0.847426 11 1 0 -3.762019 1.232679 0.847426 12 1 0 -1.825539 2.501595 -0.081221 13 1 0 1.114951 1.100662 -1.807478 14 1 0 1.114953 -1.100662 -1.807477 15 16 0 1.751051 -0.000001 0.332928 16 8 0 3.078199 -0.000002 -0.197271 17 8 0 1.380362 0.000008 1.712309 18 1 0 0.584112 2.445671 -0.741900 19 1 0 0.584118 -2.445669 -0.741893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447621 0.000000 3 C 2.488473 1.450515 0.000000 4 C 2.842133 2.447386 1.359438 0.000000 5 C 2.447386 2.842133 2.433471 1.442382 0.000000 6 C 1.450515 2.488473 2.824293 2.433471 1.359438 7 C 1.389222 2.443520 3.746396 4.218327 3.710533 8 C 2.443520 1.389222 2.480288 3.710533 4.218327 9 H 3.463518 2.180190 1.089582 2.139121 3.434000 10 H 3.930796 3.447063 2.140205 1.089460 2.177824 11 H 3.447063 3.930795 3.397555 2.177824 1.089460 12 H 2.180190 3.463518 3.913780 3.434000 2.139121 13 H 2.183346 2.820227 4.247140 4.940226 4.607677 14 H 2.820227 2.183346 3.438170 4.607676 4.940226 15 S 2.746443 2.746441 3.883295 4.704968 4.704969 16 O 3.879362 3.879360 5.120629 6.051119 6.051120 17 O 3.241152 3.241154 3.949748 4.524843 4.524841 18 H 2.152286 3.422447 4.605082 4.849076 4.056890 19 H 3.422447 2.152286 2.718861 4.056890 4.849076 6 7 8 9 10 6 C 0.000000 7 C 2.480288 0.000000 8 C 3.746396 2.791372 0.000000 9 H 3.913780 4.611246 2.701448 0.000000 10 H 3.397555 5.306147 4.612315 2.494492 0.000000 11 H 2.140205 4.612315 5.306147 4.307803 2.465362 12 H 1.089582 2.701447 4.611246 5.003192 4.307803 13 H 3.438171 1.086941 2.706687 4.960111 6.023109 14 H 4.247140 2.706687 1.086941 3.686334 5.554348 15 S 3.883297 2.310096 2.310089 4.384229 5.672578 16 O 5.120632 3.064049 3.064042 5.506183 7.028475 17 O 3.949744 3.172326 3.172328 4.444383 5.358323 18 H 2.718860 1.084353 3.850892 5.542415 5.911437 19 H 4.605082 3.850893 1.084353 2.499209 4.783949 11 12 13 14 15 11 H 0.000000 12 H 2.494492 0.000000 13 H 5.554349 3.686335 0.000000 14 H 6.023109 4.960111 2.201323 0.000000 15 S 5.672579 4.384233 2.489462 2.489459 0.000000 16 O 7.028477 5.506188 2.767412 2.767409 1.429137 17 O 5.358319 4.444377 3.697403 3.697406 1.428322 18 H 4.783949 2.499208 1.796190 3.740818 2.915187 19 H 5.911437 5.542415 3.740818 1.796190 2.915179 16 17 18 19 16 O 0.000000 17 O 2.555220 0.000000 18 H 3.535309 3.555056 0.000000 19 H 3.535300 3.555061 4.891340 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0359995 0.7046806 0.6575010 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2769031575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.chk" B after Tr= 0.000057 0.000000 0.000048 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263695019180E-02 A.U. after 17 cycles NFock= 16 Conv=0.47D-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 -0.002107248 -0.001975360 0.001447016 2 6 -0.002107237 0.001975343 0.001446977 3 6 0.001056613 0.000385257 -0.001119284 4 6 -0.000484200 0.001128992 -0.000036287 5 6 -0.000484201 -0.001128999 -0.000036330 6 6 0.001056605 -0.000385262 -0.001119285 7 6 0.007994911 -0.004960559 0.006699196 8 6 0.007994741 0.004960443 0.006699182 9 1 0.000045915 0.000042668 -0.000039176 10 1 0.000035972 -0.000017570 -0.000004046 11 1 0.000035972 0.000017569 -0.000004053 12 1 0.000045917 -0.000042668 -0.000039177 13 1 -0.000713257 0.000392426 -0.000447515 14 1 -0.000713229 -0.000392440 -0.000447521 15 16 -0.011909871 0.000000415 -0.012761104 16 8 -0.001569030 -0.000000059 0.001176510 17 8 0.000748832 -0.000000191 -0.002866628 18 1 0.000536408 -0.000453420 0.000725763 19 1 0.000536387 0.000453415 0.000725763 ------------------------------------------------------------------- Cartesian Forces: Max 0.012761104 RMS 0.003289617 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005559 at pt 69 Maximum DWI gradient std dev = 0.025504284 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.48848 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708098 0.720450 -0.658743 2 6 0 -0.708096 -0.720451 -0.658741 3 6 0 -1.840866 -1.411416 -0.083865 4 6 0 -2.898147 -0.719315 0.425760 5 6 0 -2.898148 0.719311 0.425759 6 6 0 -1.840868 1.411413 -0.083867 7 6 0 0.480582 1.386923 -0.974165 8 6 0 0.480585 -1.386922 -0.974161 9 1 0 -1.824588 -2.500687 -0.081999 10 1 0 -3.761262 -1.233148 0.847433 11 1 0 -3.761263 1.233144 0.847432 12 1 0 -1.824592 2.500685 -0.082002 13 1 0 1.102871 1.107442 -1.820750 14 1 0 1.102872 -1.107443 -1.820748 15 16 0 1.743286 -0.000001 0.324604 16 8 0 3.076159 -0.000002 -0.195762 17 8 0 1.381320 0.000008 1.708629 18 1 0 0.595006 2.436638 -0.726806 19 1 0 0.595012 -2.436637 -0.726800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440901 0.000000 3 C 2.481632 1.446057 0.000000 4 C 2.836438 2.443863 1.362558 0.000000 5 C 2.443863 2.836438 2.432603 1.438626 0.000000 6 C 1.446058 2.481632 2.822829 2.432603 1.362558 7 C 1.398798 2.439974 3.743321 4.220407 3.717702 8 C 2.439974 1.398799 2.486436 3.717702 4.220407 9 H 3.457587 2.179089 1.089395 2.140943 3.432017 10 H 3.925165 3.442853 2.141732 1.089404 2.175977 11 H 3.442854 3.925165 3.398373 2.175977 1.089404 12 H 2.179089 3.457587 3.912135 3.432017 2.140943 13 H 2.186236 2.823306 4.245821 4.938824 4.604953 14 H 2.823306 2.186236 3.431436 4.604953 4.938824 15 S 2.737755 2.737753 3.873639 4.697929 4.697930 16 O 3.879948 3.879946 5.116809 6.049465 6.049466 17 O 3.238696 3.238697 3.948117 4.525153 4.525151 18 H 2.155926 3.416127 4.599387 4.846707 4.059525 19 H 3.416127 2.155926 2.719916 4.059525 4.846706 6 7 8 9 10 6 C 0.000000 7 C 2.486435 0.000000 8 C 3.743321 2.773845 0.000000 9 H 3.912135 4.606874 2.711135 0.000000 10 H 3.398373 5.308129 4.618995 2.494234 0.000000 11 H 2.141732 4.618995 5.308129 4.307674 2.466293 12 H 1.089395 2.711134 4.606873 5.001373 4.307674 13 H 3.431437 1.087225 2.706622 4.961035 6.021407 14 H 4.245821 2.706623 1.087225 3.678913 5.549305 15 S 3.873642 2.281399 2.281392 4.375898 5.665161 16 O 5.116812 3.044091 3.044084 5.503062 7.025612 17 O 3.948114 3.151547 3.151548 4.442710 5.358030 18 H 2.719916 1.084519 3.833261 5.536009 5.909538 19 H 4.599387 3.833261 1.084519 2.504862 4.785782 11 12 13 14 15 11 H 0.000000 12 H 2.494234 0.000000 13 H 5.549306 3.678914 0.000000 14 H 6.021407 4.961035 2.214885 0.000000 15 S 5.665162 4.375902 2.497819 2.497817 0.000000 16 O 7.025613 5.503066 2.785836 2.785832 1.430849 17 O 5.358026 4.442704 3.709509 3.709512 1.430575 18 H 4.785782 2.504862 1.794826 3.743681 2.891577 19 H 5.909537 5.536009 3.743680 1.794826 2.891570 16 17 18 19 16 O 0.000000 17 O 2.549349 0.000000 18 H 3.517860 3.533667 0.000000 19 H 3.517851 3.533671 4.873275 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511205 0.7063142 0.6588661 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5412646180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.chk" B after Tr= 0.000010 0.000000 0.000016 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.611367766908E-03 A.U. after 17 cycles NFock= 16 Conv=0.59D-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 -0.003433411 -0.003028180 0.002537797 2 6 -0.003433426 0.003028164 0.002537774 3 6 0.001728086 0.000671155 -0.001963675 4 6 -0.000842607 0.001954381 -0.000063478 5 6 -0.000842611 -0.001954389 -0.000063509 6 6 0.001728098 -0.000671161 -0.001963682 7 6 0.013391103 -0.008525081 0.011340783 8 6 0.013390987 0.008524986 0.011340772 9 1 0.000077698 0.000073173 -0.000057471 10 1 0.000066508 -0.000036096 0.000006926 11 1 0.000066505 0.000036096 0.000006918 12 1 0.000077699 -0.000073173 -0.000057473 13 1 -0.001153479 0.000664381 -0.000858261 14 1 -0.001153467 -0.000664401 -0.000858243 15 16 -0.019846455 0.000000429 -0.021289986 16 8 -0.002719022 -0.000000056 0.001877583 17 8 0.001179080 -0.000000215 -0.004803175 18 1 0.000859371 -0.000735410 0.001165204 19 1 0.000859344 0.000735398 0.001165195 ------------------------------------------------------------------- Cartesian Forces: Max 0.021289986 RMS 0.005513182 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 = 0.000003322 at pt 70 Maximum DWI gradient std dev = 0.010993243 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73274 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711633 0.717343 -0.656050 2 6 0 -0.711631 -0.717344 -0.656048 3 6 0 -1.839120 -1.410719 -0.085920 4 6 0 -2.899014 -0.717274 0.425680 5 6 0 -2.899014 0.717271 0.425679 6 6 0 -1.839122 1.410717 -0.085922 7 6 0 0.494341 1.378120 -0.962304 8 6 0 0.494345 -1.378119 -0.962299 9 1 0 -1.823685 -2.499813 -0.082646 10 1 0 -3.760424 -1.233645 0.847587 11 1 0 -3.760425 1.233641 0.847587 12 1 0 -1.823689 2.499811 -0.082649 13 1 0 1.090061 1.115166 -1.833473 14 1 0 1.090063 -1.115166 -1.833471 15 16 0 1.735631 -0.000001 0.316382 16 8 0 3.074021 -0.000002 -0.194353 17 8 0 1.382192 0.000008 1.704903 18 1 0 0.605339 2.427892 -0.712698 19 1 0 0.605344 -2.427891 -0.712692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434687 0.000000 3 C 2.474858 1.441196 0.000000 4 C 2.830707 2.440241 1.366006 0.000000 5 C 2.440241 2.830706 2.431758 1.434545 0.000000 6 C 1.441196 2.474858 2.821435 2.431758 1.366006 7 C 1.408826 2.437033 3.740416 4.222799 3.725330 8 C 2.437033 1.408826 2.492822 3.725330 4.222799 9 H 3.451890 2.177762 1.089208 2.142935 3.429921 10 H 3.919490 3.438404 2.143408 1.089345 2.173961 11 H 3.438404 3.919490 3.399336 2.173961 1.089345 12 H 2.177762 3.451889 3.910561 3.429921 2.142935 13 H 2.188765 2.826751 4.244307 4.937037 4.601610 14 H 2.826751 2.188765 3.423653 4.601610 4.937036 15 S 2.729341 2.729339 3.864041 4.691093 4.691094 16 O 3.880583 3.880581 5.112811 6.047815 6.047816 17 O 3.236166 3.236168 3.946397 4.525442 4.525440 18 H 2.159537 3.410298 4.593818 4.844426 4.062342 19 H 3.410298 2.159538 2.720825 4.062342 4.844426 6 7 8 9 10 6 C 0.000000 7 C 2.492822 0.000000 8 C 3.740416 2.756239 0.000000 9 H 3.910561 4.602760 2.721258 0.000000 10 H 3.399336 5.310371 4.625972 2.493887 0.000000 11 H 2.143408 4.625971 5.310371 4.307548 2.467287 12 H 1.089208 2.721258 4.602760 4.999623 4.307549 13 H 3.423654 1.087642 2.707451 4.962195 6.019319 14 H 4.244307 2.707452 1.087642 3.670499 5.543404 15 S 3.864043 2.252788 2.252782 4.367724 5.657797 16 O 5.112814 3.023859 3.023852 5.499914 7.022617 17 O 3.946393 3.130730 3.130731 4.440955 5.357554 18 H 2.720825 1.084733 3.815802 5.529864 5.907726 19 H 4.593818 3.815802 1.084733 2.510440 4.787548 11 12 13 14 15 11 H 0.000000 12 H 2.493887 0.000000 13 H 5.543405 3.670500 0.000000 14 H 6.019319 4.962196 2.230332 0.000000 15 S 5.657798 4.367727 2.506439 2.506436 0.000000 16 O 7.022618 5.499919 2.804713 2.804709 1.432529 17 O 5.357551 4.440949 3.721428 3.721431 1.432798 18 H 4.787548 2.510440 1.792859 3.747580 2.869012 19 H 5.907726 5.529864 3.747580 1.792859 2.869005 16 17 18 19 16 O 0.000000 17 O 2.543513 0.000000 18 H 3.501107 3.513249 0.000000 19 H 3.501098 3.513254 4.855783 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662410 0.7079190 0.6602017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8030171050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.246256734971E-02 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.56D-08 Max=8.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004654214 -0.003723261 0.003771767 2 6 -0.004654229 0.003723241 0.003771747 3 6 0.002408393 0.000908288 -0.002885683 4 6 -0.001249723 0.002830680 -0.000104835 5 6 -0.001249725 -0.002830685 -0.000104861 6 6 0.002408408 -0.000908298 -0.002885690 7 6 0.018852584 -0.012192321 0.016052327 8 6 0.018852468 0.012192234 0.016052329 9 1 0.000104430 0.000098882 -0.000068592 10 1 0.000100997 -0.000058303 0.000024724 11 1 0.000100996 0.000058303 0.000024716 12 1 0.000104431 -0.000098882 -0.000068596 13 1 -0.001600946 0.000976618 -0.001203187 14 1 -0.001600934 -0.000976640 -0.001203161 15 16 -0.027733822 0.000000461 -0.029876806 16 8 -0.004041252 -0.000000057 0.002482159 17 8 0.001501732 -0.000000245 -0.006935446 18 1 0.001175219 -0.001011894 0.001578552 19 1 0.001175187 0.001011881 0.001578537 ------------------------------------------------------------------- Cartesian Forces: Max 0.029876806 RMS 0.007753334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002981 at pt 13 Maximum DWI gradient std dev = 0.007490573 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.97701 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715012 0.714708 -0.653195 2 6 0 -0.715011 -0.714709 -0.653193 3 6 0 -1.837363 -1.410075 -0.088070 4 6 0 -2.899943 -0.715177 0.425588 5 6 0 -2.899944 0.715174 0.425588 6 6 0 -1.837365 1.410073 -0.088072 7 6 0 0.508136 1.369178 -0.950406 8 6 0 0.508139 -1.369177 -0.950401 9 1 0 -1.822842 -2.499000 -0.083195 10 1 0 -3.759524 -1.234186 0.847847 11 1 0 -3.759526 1.234182 0.847847 12 1 0 -1.822846 2.498998 -0.083198 13 1 0 1.077023 1.123478 -1.845018 14 1 0 1.077024 -1.123478 -1.845016 15 16 0 1.728016 -0.000001 0.308159 16 8 0 3.071735 -0.000002 -0.193034 17 8 0 1.382969 0.000008 1.701019 18 1 0 0.615526 2.419212 -0.699020 19 1 0 0.615531 -2.419211 -0.699014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429417 0.000000 3 C 2.468550 1.436165 0.000000 4 C 2.825290 2.436739 1.369601 0.000000 5 C 2.436739 2.825290 2.430968 1.430351 0.000000 6 C 1.436166 2.468550 2.820148 2.430968 1.369601 7 C 1.418717 2.434545 3.737544 4.225269 3.733107 8 C 2.434545 1.418717 2.499334 3.733107 4.225269 9 H 3.446753 2.176208 1.089032 2.145001 3.427815 10 H 3.914124 3.433954 2.145130 1.089290 2.171908 11 H 3.433954 3.914124 3.400404 2.171908 1.089290 12 H 2.176208 3.446753 3.909103 3.427816 2.145001 13 H 2.190645 2.830329 4.242570 4.934832 4.597677 14 H 2.830329 2.190645 3.415062 4.597676 4.934832 15 S 2.720919 2.720917 3.854508 4.684365 4.684366 16 O 3.880981 3.880979 5.108675 6.046082 6.046083 17 O 3.233364 3.233365 3.944579 4.525654 4.525652 18 H 2.162815 3.404980 4.588395 4.842279 4.065344 19 H 3.404981 2.162815 2.721818 4.065344 4.842279 6 7 8 9 10 6 C 0.000000 7 C 2.499333 0.000000 8 C 3.737544 2.738355 0.000000 9 H 3.909103 4.598729 2.731670 0.000000 10 H 3.400404 5.312640 4.633020 2.493457 0.000000 11 H 2.145130 4.633020 5.312640 4.307462 2.468369 12 H 1.089032 2.731670 4.598729 4.997997 4.307462 13 H 3.415063 1.088270 2.708744 4.963424 6.016834 14 H 4.242570 2.708745 1.088271 3.661325 5.536783 15 S 3.854510 2.224127 2.224122 4.359673 5.650450 16 O 5.108678 3.003383 3.003376 5.496721 7.019455 17 O 3.944576 3.109664 3.109666 4.439108 5.356899 18 H 2.721818 1.085034 3.798239 5.523920 5.906030 19 H 4.588394 3.798239 1.085034 2.516200 4.789381 11 12 13 14 15 11 H 0.000000 12 H 2.493457 0.000000 13 H 5.536784 3.661326 0.000000 14 H 6.016834 4.963425 2.246956 0.000000 15 S 5.650450 4.359676 2.514392 2.514389 0.000000 16 O 7.019456 5.496726 2.823143 2.823139 1.434146 17 O 5.356896 4.439102 3.732314 3.732316 1.434962 18 H 4.789381 2.516200 1.790313 3.751925 2.846864 19 H 5.906029 5.523919 3.751925 1.790313 2.846857 16 17 18 19 16 O 0.000000 17 O 2.537591 0.000000 18 H 3.484477 3.493093 0.000000 19 H 3.484469 3.493098 4.838423 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815174 0.7095374 0.6615244 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0689680250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.651125160527E-02 A.U. after 17 cycles NFock= 16 Conv=0.73D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.82D-08 Max=8.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.41D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005337933 -0.003810298 0.004953344 2 6 -0.005337940 0.003810279 0.004953332 3 6 0.002924169 0.001034013 -0.003702687 4 6 -0.001613446 0.003529665 -0.000191025 5 6 -0.001613443 -0.003529673 -0.000191050 6 6 0.002924189 -0.001034024 -0.003702698 7 6 0.023427423 -0.015505899 0.020253327 8 6 0.023427286 0.015505809 0.020253325 9 1 0.000119182 0.000112742 -0.000074214 10 1 0.000132612 -0.000081116 0.000043218 11 1 0.000132608 0.000081117 0.000043211 12 1 0.000119182 -0.000112743 -0.000074219 13 1 -0.001951092 0.001255421 -0.001364918 14 1 -0.001951074 -0.001255439 -0.001364888 15 16 -0.034575334 0.000000478 -0.037521788 16 8 -0.005418273 -0.000000050 0.002905800 17 8 0.001650895 -0.000000265 -0.009111950 18 1 0.001470512 -0.001259564 0.001946947 19 1 0.001470480 0.001259548 0.001946932 ------------------------------------------------------------------- Cartesian Forces: Max 0.037521788 RMS 0.009703925 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005112 at pt 27 Maximum DWI gradient std dev = 0.005920149 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.22129 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718031 0.712632 -0.650203 2 6 0 -0.718030 -0.712633 -0.650201 3 6 0 -1.835666 -1.409505 -0.090265 4 6 0 -2.900899 -0.713113 0.425451 5 6 0 -2.900900 0.713110 0.425450 6 6 0 -1.835668 1.409502 -0.090267 7 6 0 0.521827 1.360047 -0.938379 8 6 0 0.521830 -1.360046 -0.938375 9 1 0 -1.822083 -2.498273 -0.083682 10 1 0 -3.758587 -1.234776 0.848172 11 1 0 -3.758588 1.234772 0.848172 12 1 0 -1.822087 2.498271 -0.083685 13 1 0 1.064208 1.132074 -1.854920 14 1 0 1.064209 -1.132074 -1.854917 15 16 0 1.720398 -0.000001 0.299858 16 8 0 3.069264 -0.000002 -0.191800 17 8 0 1.383641 0.000008 1.696887 18 1 0 0.625869 2.410450 -0.685362 19 1 0 0.625873 -2.410448 -0.685356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425265 0.000000 3 C 2.462946 1.431178 0.000000 4 C 2.820406 2.433505 1.373188 0.000000 5 C 2.433505 2.820406 2.430263 1.426223 0.000000 6 C 1.431178 2.462946 2.819007 2.430263 1.373188 7 C 1.428089 2.432343 3.734633 4.227656 3.740804 8 C 2.432343 1.428090 2.505898 3.740804 4.227656 9 H 3.442352 2.174486 1.088873 2.147058 3.425791 10 H 3.909285 3.429686 2.146816 1.089245 2.169926 11 H 3.429686 3.909284 3.401543 2.169926 1.089245 12 H 2.174486 3.442352 3.907805 3.425791 2.147058 13 H 2.191723 2.833842 4.240624 4.932228 4.593223 14 H 2.833842 2.191723 3.405913 4.593222 4.932228 15 S 2.712267 2.712266 3.845060 4.677680 4.677680 16 O 3.880926 3.880923 5.104444 6.044202 6.044203 17 O 3.230122 3.230124 3.942661 4.525746 4.525744 18 H 2.165615 3.400139 4.583159 4.840314 4.068533 19 H 3.400139 2.165615 2.723086 4.068533 4.840314 6 7 8 9 10 6 C 0.000000 7 C 2.505898 0.000000 8 C 3.734633 2.720093 0.000000 9 H 3.907805 4.594677 2.742260 0.000000 10 H 3.401543 5.314773 4.639980 2.492955 0.000000 11 H 2.146816 4.639980 5.314773 4.307439 2.469548 12 H 1.088873 2.742260 4.594677 4.996545 4.307439 13 H 3.405914 1.089126 2.710146 4.964613 6.013986 14 H 4.240624 2.710146 1.089127 3.651638 5.529612 15 S 3.845062 2.195343 2.195338 4.351740 5.643101 16 O 5.104447 2.982709 2.982702 5.493480 7.016107 17 O 3.942658 3.088213 3.088214 4.437173 5.356073 18 H 2.723086 1.085444 3.780407 5.518156 5.904477 19 H 4.583159 3.780408 1.085444 2.522343 4.791389 11 12 13 14 15 11 H 0.000000 12 H 2.492955 0.000000 13 H 5.529612 3.651639 0.000000 14 H 6.013986 4.964613 2.264148 0.000000 15 S 5.643102 4.351743 2.520961 2.520958 0.000000 16 O 7.016108 5.493485 2.840390 2.840386 1.435677 17 O 5.356070 4.437167 3.741516 3.741518 1.437044 18 H 4.791389 2.522343 1.787247 3.756259 2.824699 19 H 5.904477 5.518156 3.756259 1.787247 2.824693 16 17 18 19 16 O 0.000000 17 O 2.531494 0.000000 18 H 3.467573 3.472688 0.000000 19 H 3.467565 3.472692 4.820898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0970688 0.7112000 0.6628458 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3440306827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.113487643411E-01 A.U. after 15 cycles NFock= 14 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=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.32D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=8.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005337365 -0.003364496 0.005966601 2 6 -0.005337370 0.003364478 0.005966591 3 6 0.003193632 0.001030100 -0.004305961 4 6 -0.001875261 0.003932305 -0.000336824 5 6 -0.001875255 -0.003932314 -0.000336846 6 6 0.003193652 -0.001030113 -0.004305977 7 6 0.026659544 -0.018193971 0.023646427 8 6 0.026659385 0.018193872 0.023646417 9 1 0.000120066 0.000113039 -0.000077601 10 1 0.000156596 -0.000101690 0.000057233 11 1 0.000156593 0.000101692 0.000057226 12 1 0.000120067 -0.000113041 -0.000077606 13 1 -0.002147002 0.001456948 -0.001319646 14 1 -0.002146980 -0.001456965 -0.001319613 15 16 -0.039879638 0.000000497 -0.043708534 16 8 -0.006740944 -0.000000043 0.003124268 17 8 0.001614113 -0.000000280 -0.011201238 18 1 0.001733102 -0.001465348 0.002262550 19 1 0.001733066 0.001465331 0.002262533 ------------------------------------------------------------------- Cartesian Forces: Max 0.043708534 RMS 0.011217256 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 = 0.004699835 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.46556 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720572 0.711099 -0.647081 2 6 0 -0.720571 -0.711100 -0.647079 3 6 0 -1.834074 -1.409025 -0.092466 4 6 0 -2.901855 -0.711145 0.425243 5 6 0 -2.901855 0.711142 0.425243 6 6 0 -1.834077 1.409022 -0.092468 7 6 0 0.535317 1.350732 -0.926179 8 6 0 0.535320 -1.350731 -0.926174 9 1 0 -1.821430 -2.497654 -0.084140 10 1 0 -3.757635 -1.235409 0.848524 11 1 0 -3.757636 1.235406 0.848523 12 1 0 -1.821434 2.497652 -0.084143 13 1 0 1.051988 1.140728 -1.862899 14 1 0 1.051990 -1.140729 -1.862897 15 16 0 1.712757 0.000000 0.291442 16 8 0 3.066590 -0.000002 -0.190651 17 8 0 1.384199 0.000008 1.692454 18 1 0 0.636530 2.401537 -0.671470 19 1 0 0.636534 -2.401536 -0.671464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422199 0.000000 3 C 2.458131 1.426389 0.000000 4 C 2.816141 2.430612 1.376667 0.000000 5 C 2.430612 2.816141 2.429668 1.422288 0.000000 6 C 1.426389 2.458131 2.818047 2.429668 1.376667 7 C 1.436761 2.430288 3.731668 4.229873 3.748276 8 C 2.430288 1.436762 2.512469 3.748276 4.229873 9 H 3.438733 2.172686 1.088734 2.149046 3.423910 10 H 3.905058 3.425710 2.148415 1.089210 2.168084 11 H 3.425710 3.905058 3.402729 2.168084 1.089211 12 H 2.172686 3.438733 3.906705 3.423910 2.149046 13 H 2.191978 2.837155 4.238517 4.929290 4.588357 14 H 2.837155 2.191977 3.396436 4.588356 4.929290 15 S 2.703253 2.703252 3.835720 4.671003 4.671004 16 O 3.880282 3.880280 5.100146 6.042133 6.042134 17 O 3.226319 3.226321 3.940633 4.525684 4.525682 18 H 2.167926 3.395707 4.578156 4.838568 4.071902 19 H 3.395707 2.167926 2.724743 4.071901 4.838567 6 7 8 9 10 6 C 0.000000 7 C 2.512469 0.000000 8 C 3.731668 2.701463 0.000000 9 H 3.906705 4.590572 2.752948 0.000000 10 H 3.402729 5.316684 4.646753 2.492391 0.000000 11 H 2.148415 4.646753 5.316684 4.307492 2.470815 12 H 1.088734 2.752948 4.590572 4.995305 4.307492 13 H 3.396436 1.090182 2.711414 4.965716 6.010850 14 H 4.238518 2.711415 1.090182 3.641670 5.522070 15 S 3.835722 2.166436 2.166430 4.343939 5.635758 16 O 5.100149 2.961896 2.961889 5.490204 7.012571 17 O 3.940630 3.066316 3.066318 4.435161 5.355084 18 H 2.724743 1.085962 3.762265 5.512585 5.903088 19 H 4.578156 3.762265 1.085962 2.528987 4.793635 11 12 13 14 15 11 H 0.000000 12 H 2.492391 0.000000 13 H 5.522071 3.641671 0.000000 14 H 6.010850 4.965717 2.281457 0.000000 15 S 5.635759 4.343942 2.525681 2.525678 0.000000 16 O 7.012573 5.490209 2.855923 2.855919 1.437107 17 O 5.355081 4.435155 3.748619 3.748621 1.439023 18 H 4.793635 2.528987 1.783746 3.760287 2.802293 19 H 5.903087 5.512585 3.760287 1.783746 2.802288 16 17 18 19 16 O 0.000000 17 O 2.525178 0.000000 18 H 3.450184 3.451737 0.000000 19 H 3.450176 3.451742 4.803074 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129638 0.7129245 0.6641716 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6310131437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.chk" B after Tr= 0.000000 0.000000 0.000117 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167565256586E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.12D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=6.00D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004760640 -0.002626205 0.006789914 2 6 -0.004760641 0.002626189 0.006789908 3 6 0.003234512 0.000913344 -0.004675479 4 6 -0.002022301 0.004040546 -0.000539361 5 6 -0.002022293 -0.004040556 -0.000539382 6 6 0.003234533 -0.000913357 -0.004675498 7 6 0.028551928 -0.020153238 0.026177085 8 6 0.028551742 0.020153123 0.026177058 9 1 0.000109152 0.000101954 -0.000081718 10 1 0.000171435 -0.000117999 0.000063805 11 1 0.000171432 0.000118001 0.000063798 12 1 0.000109153 -0.000101957 -0.000081723 13 1 -0.002184267 0.001573329 -0.001110095 14 1 -0.002184242 -0.001573344 -0.001110061 15 16 -0.043583042 0.000000512 -0.048330456 16 8 -0.007932009 -0.000000034 0.003146556 17 8 0.001409345 -0.000000289 -0.013112469 18 1 0.001953120 -0.001622405 0.002524068 19 1 0.001953082 0.001622387 0.002524051 ------------------------------------------------------------------- Cartesian Forces: Max 0.048330456 RMS 0.012281099 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004987 at pt 29 Maximum DWI gradient std dev = 0.003792456 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70983 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722584 0.710041 -0.643824 2 6 0 -0.722583 -0.710042 -0.643822 3 6 0 -1.832608 -1.408648 -0.094646 4 6 0 -2.902792 -0.709312 0.424945 5 6 0 -2.902793 0.709309 0.424945 6 6 0 -1.832610 1.408646 -0.094648 7 6 0 0.548543 1.341275 -0.913789 8 6 0 0.548546 -1.341274 -0.913785 9 1 0 -1.820896 -2.497153 -0.084599 10 1 0 -3.756687 -1.236077 0.848866 11 1 0 -3.756689 1.236073 0.848866 12 1 0 -1.820900 2.497151 -0.084602 13 1 0 1.040654 1.149293 -1.868836 14 1 0 1.040656 -1.149294 -1.868833 15 16 0 1.705096 0.000000 0.282897 16 8 0 3.063706 -0.000002 -0.189599 17 8 0 1.384626 0.000007 1.687686 18 1 0 0.647578 2.392464 -0.657185 19 1 0 0.647582 -2.392463 -0.657179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420083 0.000000 3 C 2.454097 1.421900 0.000000 4 C 2.812497 2.428081 1.379978 0.000000 5 C 2.428081 2.812496 2.429199 1.418621 0.000000 6 C 1.421900 2.454097 2.817293 2.429200 1.379978 7 C 1.444680 2.428280 3.728666 4.231882 3.755437 8 C 2.428280 1.444681 2.519012 3.755437 4.231882 9 H 3.435858 2.170896 1.088615 2.150932 3.422212 10 H 3.901446 3.422079 2.149902 1.089187 2.166419 11 H 3.422079 3.901446 3.403946 2.166419 1.089187 12 H 2.170896 3.435858 3.905830 3.422212 2.150932 13 H 2.191485 2.840209 4.236324 4.926115 4.583207 14 H 2.840209 2.191484 3.386835 4.583206 4.926115 15 S 2.693808 2.693806 3.826510 4.664325 4.664326 16 O 3.878978 3.878976 5.095801 6.039857 6.039858 17 O 3.221866 3.221867 3.938478 4.525439 4.525437 18 H 2.169809 3.391617 4.573426 4.837060 4.075432 19 H 3.391617 2.169809 2.726844 4.075432 4.837059 6 7 8 9 10 6 C 0.000000 7 C 2.519012 0.000000 8 C 3.728666 2.682548 0.000000 9 H 3.905830 4.586429 2.763668 0.000000 10 H 3.403946 5.318337 4.653283 2.491778 0.000000 11 H 2.149902 4.653283 5.318336 4.307625 2.472150 12 H 1.088615 2.763668 4.586429 4.994305 4.307625 13 H 3.386836 1.091395 2.712418 4.966743 6.007527 14 H 4.236324 2.712418 1.091396 3.631624 5.514338 15 S 3.826511 2.137450 2.137444 4.336294 5.628435 16 O 5.095804 2.941007 2.941000 5.486905 7.008855 17 O 3.938475 3.043962 3.043964 4.433078 5.353936 18 H 2.726844 1.086579 3.743855 5.507230 5.901869 19 H 4.573426 3.743856 1.086579 2.536176 4.796143 11 12 13 14 15 11 H 0.000000 12 H 2.491778 0.000000 13 H 5.514339 3.631626 0.000000 14 H 6.007527 4.966744 2.298586 0.000000 15 S 5.628436 4.336297 2.528302 2.528299 0.000000 16 O 7.008857 5.486909 2.869400 2.869395 1.438427 17 O 5.353933 4.433072 3.753401 3.753403 1.440880 18 H 4.796144 2.536177 1.779911 3.763861 2.779566 19 H 5.901868 5.507230 3.763861 1.779911 2.779561 16 17 18 19 16 O 0.000000 17 O 2.518632 0.000000 18 H 3.432231 3.430089 0.000000 19 H 3.432223 3.430094 4.784928 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292340 0.7147201 0.6655037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9312526038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.225318664723E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.71D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003808091 -0.001820921 0.007448563 2 6 -0.003808094 0.001820902 0.007448564 3 6 0.003109514 0.000716207 -0.004839231 4 6 -0.002066116 0.003915306 -0.000787663 5 6 -0.002066111 -0.003915314 -0.000787683 6 6 0.003109537 -0.000716224 -0.004839251 7 6 0.029308247 -0.021372138 0.027902546 8 6 0.029308032 0.021372002 0.027902498 9 1 0.000090192 0.000083058 -0.000088602 10 1 0.000177268 -0.000129043 0.000061827 11 1 0.000177267 0.000129044 0.000061819 12 1 0.000090193 -0.000083059 -0.000088607 13 1 -0.002087911 0.001617164 -0.000798948 14 1 -0.002087887 -0.001617178 -0.000798914 15 16 -0.045812864 0.000000532 -0.051466438 16 8 -0.008942789 -0.000000025 0.002990253 17 8 0.001062955 -0.000000295 -0.014786555 18 1 0.002123347 -0.001728420 0.002732920 19 1 0.002123310 0.001728402 0.002732901 ------------------------------------------------------------------- Cartesian Forces: Max 0.051466438 RMS 0.012940082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004355 at pt 67 Maximum DWI gradient std dev = 0.003171303 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95410 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724053 0.709373 -0.640415 2 6 0 -0.724052 -0.709374 -0.640413 3 6 0 -1.831272 -1.408382 -0.096789 4 6 0 -2.903698 -0.707634 0.424539 5 6 0 -2.903699 0.707631 0.424539 6 6 0 -1.831274 1.408380 -0.096791 7 6 0 0.561463 1.331738 -0.901207 8 6 0 0.561466 -1.331738 -0.901203 9 1 0 -1.820489 -2.496779 -0.085090 10 1 0 -3.755761 -1.236766 0.849164 11 1 0 -3.755763 1.236763 0.849164 12 1 0 -1.820493 2.496777 -0.085093 13 1 0 1.030417 1.157686 -1.872722 14 1 0 1.030419 -1.157687 -1.872719 15 16 0 1.697424 0.000000 0.274224 16 8 0 3.060615 -0.000002 -0.188659 17 8 0 1.384905 0.000007 1.682563 18 1 0 0.659020 2.383255 -0.642405 19 1 0 0.659024 -2.383254 -0.642399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418746 0.000000 3 C 2.450784 1.417771 0.000000 4 C 2.809428 2.425898 1.383086 0.000000 5 C 2.425898 2.809428 2.428867 1.415266 0.000000 6 C 1.417771 2.450784 2.816761 2.428867 1.383086 7 C 1.451862 2.426253 3.725658 4.233673 3.762241 8 C 2.426253 1.451863 2.525500 3.762241 4.233673 9 H 3.433652 2.169188 1.088514 2.152697 3.420718 10 H 3.898404 3.418807 2.151264 1.089173 2.164948 11 H 3.418807 3.898404 3.405184 2.164948 1.089173 12 H 2.169188 3.433652 3.905191 3.420718 2.152697 13 H 2.190373 2.843002 4.234136 4.922813 4.577906 14 H 2.843002 2.190373 3.377284 4.577905 4.922813 15 S 2.683902 2.683900 3.817445 4.657646 4.657647 16 O 3.876985 3.876982 5.091416 6.037365 6.037366 17 O 3.216696 3.216697 3.936171 4.524986 4.524984 18 H 2.171354 3.387808 4.569000 4.835796 4.079099 19 H 3.387809 2.171354 2.729403 4.079099 4.835796 6 7 8 9 10 6 C 0.000000 7 C 2.525500 0.000000 8 C 3.725658 2.663476 0.000000 9 H 3.905191 4.582280 2.774360 0.000000 10 H 3.405184 5.319722 4.659534 2.491133 0.000000 11 H 2.151264 4.659534 5.319722 4.307836 2.473529 12 H 1.088514 2.774360 4.582280 4.993557 4.307836 13 H 3.377285 1.092727 2.713116 4.967737 6.004129 14 H 4.234136 2.713115 1.092728 3.621665 5.506580 15 S 3.817446 2.108453 2.108448 4.328825 5.621155 16 O 5.091419 2.920106 2.920099 5.483593 7.004973 17 O 3.936168 3.021164 3.021166 4.430924 5.352627 18 H 2.729403 1.087283 3.725274 5.502118 5.900816 19 H 4.569000 3.725274 1.087283 2.543907 4.798908 11 12 13 14 15 11 H 0.000000 12 H 2.491133 0.000000 13 H 5.506580 3.621666 0.000000 14 H 6.004129 4.967738 2.315374 0.000000 15 S 5.621155 4.328828 2.528738 2.528735 0.000000 16 O 7.004974 5.483598 2.880628 2.880623 1.439635 17 O 5.352624 4.430919 3.755787 3.755789 1.442598 18 H 4.798909 2.543908 1.775848 3.766946 2.756519 19 H 5.900815 5.502118 3.766947 1.775848 2.756514 16 17 18 19 16 O 0.000000 17 O 2.511867 0.000000 18 H 3.413716 3.407676 0.000000 19 H 3.413709 3.407681 4.766509 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1458868 0.7165917 0.6668419 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2451616079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.285019218960E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.44D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002666700 -0.001091431 0.007977071 2 6 -0.002666706 0.001091411 0.007977071 3 6 0.002884752 0.000473128 -0.004838799 4 6 -0.002025682 0.003628866 -0.001069344 5 6 -0.002025677 -0.003628872 -0.001069364 6 6 0.002884775 -0.000473149 -0.004838824 7 6 0.029159872 -0.021878856 0.028907184 8 6 0.029159630 0.021878698 0.028907116 9 1 0.000067003 0.000059798 -0.000099396 10 1 0.000175240 -0.000134474 0.000051091 11 1 0.000175239 0.000134475 0.000051083 12 1 0.000067004 -0.000059799 -0.000099401 13 1 -0.001893078 0.001608235 -0.000442831 14 1 -0.001893054 -0.001608249 -0.000442801 15 16 -0.046738197 0.000000548 -0.053242132 16 8 -0.009743848 -0.000000016 0.002672565 17 8 0.000600668 -0.000000297 -0.016183516 18 1 0.002239400 -0.001783724 0.002891624 19 1 0.002239361 0.001783706 0.002891604 ------------------------------------------------------------------- Cartesian Forces: Max 0.053242132 RMS 0.013247533 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003762 at pt 67 Maximum DWI gradient std dev = 0.002670807 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.19837 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724990 0.709008 -0.636827 2 6 0 -0.724989 -0.709009 -0.636826 3 6 0 -1.830059 -1.408229 -0.098884 4 6 0 -2.904564 -0.706121 0.424008 5 6 0 -2.904565 0.706118 0.424008 6 6 0 -1.830061 1.408227 -0.098886 7 6 0 0.574051 1.322200 -0.888435 8 6 0 0.574054 -1.322200 -0.888430 9 1 0 -1.820208 -2.496533 -0.085645 10 1 0 -3.754870 -1.237464 0.849381 11 1 0 -3.754872 1.237460 0.849381 12 1 0 -1.820212 2.496531 -0.085648 13 1 0 1.021414 1.165891 -1.874629 14 1 0 1.021416 -1.165892 -1.874625 15 16 0 1.689759 0.000000 0.265432 16 8 0 3.057322 -0.000002 -0.187855 17 8 0 1.385014 0.000007 1.677073 18 1 0 0.670828 2.373955 -0.627046 19 1 0 0.670832 -2.373954 -0.627040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418017 0.000000 3 C 2.448112 1.414026 0.000000 4 C 2.806867 2.424031 1.385977 0.000000 5 C 2.424031 2.806867 2.428670 1.412239 0.000000 6 C 1.414026 2.448111 2.816455 2.428671 1.385977 7 C 1.458361 2.424174 3.722684 4.235251 3.768664 8 C 2.424175 1.458362 2.531905 3.768664 4.235251 9 H 3.432025 2.167613 1.088430 2.154333 3.419437 10 H 3.895863 3.415883 2.152503 1.089169 2.163672 11 H 3.415884 3.895863 3.406433 2.163672 1.089169 12 H 2.167613 3.432025 3.904794 3.419437 2.154333 13 H 2.188795 2.845580 4.232051 4.919498 4.572574 14 H 2.845581 2.188794 3.367921 4.572573 4.919498 15 S 2.673533 2.673531 3.808537 4.650974 4.650974 16 O 3.874294 3.874292 5.086994 6.034655 6.034656 17 O 3.210752 3.210754 3.933681 4.524297 4.524296 18 H 2.172660 3.384238 4.564899 4.834771 4.082870 19 H 3.384238 2.172660 2.732403 4.082869 4.834770 6 7 8 9 10 6 C 0.000000 7 C 2.531905 0.000000 8 C 3.722684 2.644400 0.000000 9 H 3.904794 4.578173 2.784962 0.000000 10 H 3.406433 5.320850 4.665485 2.490471 0.000000 11 H 2.152503 4.665486 5.320850 4.308121 2.474925 12 H 1.088430 2.784962 4.578173 4.993064 4.308121 13 H 3.367922 1.094141 2.713542 4.968765 6.000770 14 H 4.232051 2.713542 1.094142 3.611908 5.498932 15 S 3.808538 2.079526 2.079521 4.321551 5.613939 16 O 5.086997 2.899253 2.899247 5.480274 7.000938 17 O 3.933677 2.997946 2.997948 4.428694 5.351151 18 H 2.732404 1.088061 3.706649 5.497274 5.899915 19 H 4.564899 3.706649 1.088062 2.552139 4.801903 11 12 13 14 15 11 H 0.000000 12 H 2.490472 0.000000 13 H 5.498932 3.611910 0.000000 14 H 6.000770 4.968766 2.331783 0.000000 15 S 5.613939 4.321553 2.527024 2.527021 0.000000 16 O 7.000940 5.480279 2.889539 2.889534 1.440728 17 O 5.351149 4.428689 3.755805 3.755807 1.444160 18 H 4.801903 2.552139 1.771664 3.769600 2.733203 19 H 5.899914 5.497275 3.769600 1.771663 2.733199 16 17 18 19 16 O 0.000000 17 O 2.504909 0.000000 18 H 3.394689 3.384472 0.000000 19 H 3.394682 3.384477 4.747909 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629136 0.7185417 0.6681845 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5725890048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.345212202054E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.04D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.66D-09 Max=7.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001476055 -0.000502852 0.008403153 2 6 -0.001476064 0.000502830 0.008403157 3 6 0.002612790 0.000213823 -0.004713053 4 6 -0.001919541 0.003244168 -0.001373245 5 6 -0.001919539 -0.003244172 -0.001373266 6 6 0.002612819 -0.000213845 -0.004713079 7 6 0.028300889 -0.021715426 0.029268456 8 6 0.028300621 0.021715248 0.029268364 9 1 0.000042760 0.000035018 -0.000114537 10 1 0.000166689 -0.000134459 0.000031787 11 1 0.000166688 0.000134460 0.000031781 12 1 0.000042761 -0.000035020 -0.000114543 13 1 -0.001634919 0.001566446 -0.000084632 14 1 -0.001634898 -0.001566461 -0.000084607 15 16 -0.046511772 0.000000557 -0.053776854 16 8 -0.010317663 -0.000000004 0.002209048 17 8 0.000045752 -0.000000294 -0.017274186 18 1 0.002299360 -0.001790162 0.003003137 19 1 0.002299322 0.001790143 0.003003118 ------------------------------------------------------------------- Cartesian Forces: Max 0.053776854 RMS 0.013248734 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 = 0.002284608 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.44264 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725412 0.708871 -0.633026 2 6 0 -0.725411 -0.708872 -0.633025 3 6 0 -1.828956 -1.408188 -0.100927 4 6 0 -2.905382 -0.704773 0.423332 5 6 0 -2.905383 0.704770 0.423332 6 6 0 -1.828958 1.408186 -0.100929 7 6 0 0.586288 1.312749 -0.875474 8 6 0 0.586291 -1.312748 -0.875469 9 1 0 -1.820047 -2.496412 -0.086298 10 1 0 -3.754028 -1.238158 0.849478 11 1 0 -3.754029 1.238154 0.849477 12 1 0 -1.820051 2.496410 -0.086302 13 1 0 1.013721 1.173947 -1.874669 14 1 0 1.013723 -1.173948 -1.874665 15 16 0 1.682121 0.000000 0.256535 16 8 0 3.053836 -0.000002 -0.187217 17 8 0 1.384928 0.000007 1.671204 18 1 0 0.682954 2.364622 -0.611026 19 1 0 0.682957 -2.364621 -0.611020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417742 0.000000 3 C 2.445992 1.410668 0.000000 4 C 2.804737 2.422432 1.388644 0.000000 5 C 2.422433 2.804737 2.428607 1.409543 0.000000 6 C 1.410668 2.445992 2.816374 2.428607 1.388644 7 C 1.464243 2.422042 3.719788 4.236632 3.774692 8 C 2.422042 1.464243 2.538197 3.774692 4.236632 9 H 3.430885 2.166204 1.088359 2.155840 3.418369 10 H 3.893745 3.413279 2.153620 1.089174 2.162584 11 H 3.413279 3.893745 3.407683 2.162584 1.089174 12 H 2.166204 3.430885 3.904636 3.418369 2.155840 13 H 2.186906 2.848028 4.230176 4.916275 4.567308 14 H 2.848028 2.186905 3.358845 4.567308 4.916275 15 S 2.662712 2.662711 3.799794 4.644320 4.644320 16 O 3.870912 3.870910 5.082528 6.031728 6.031729 17 O 3.203982 3.203983 3.930968 4.523345 4.523344 18 H 2.173819 3.380878 4.561139 4.833967 4.086705 19 H 3.380879 2.173819 2.735812 4.086705 4.833966 6 7 8 9 10 6 C 0.000000 7 C 2.538197 0.000000 8 C 3.719788 2.625497 0.000000 9 H 3.904636 4.574162 2.795409 0.000000 10 H 3.407683 5.321741 4.671121 2.489812 0.000000 11 H 2.153620 4.671121 5.321740 4.308474 2.476312 12 H 1.088359 2.795409 4.574162 4.992822 4.308474 13 H 3.358846 1.095607 2.713807 4.969914 5.997554 14 H 4.230177 2.713806 1.095608 3.602419 5.491496 15 S 3.799796 2.050757 2.050752 4.314486 5.606811 16 O 5.082531 2.878507 2.878501 5.476950 6.996768 17 O 3.930965 2.974337 2.974339 4.426374 5.349500 18 H 2.735813 1.088905 3.688133 5.492723 5.899144 19 H 4.561139 3.688134 1.088905 2.560807 4.805081 11 12 13 14 15 11 H 0.000000 12 H 2.489812 0.000000 13 H 5.491497 3.602420 0.000000 14 H 5.997554 4.969914 2.347895 0.000000 15 S 5.606811 4.314488 2.523280 2.523277 0.000000 16 O 6.996770 5.476954 2.896156 2.896151 1.441706 17 O 5.349497 4.426369 3.753550 3.753552 1.445549 18 H 4.805082 2.560807 1.767458 3.771958 2.709693 19 H 5.899143 5.492723 3.771959 1.767458 2.709689 16 17 18 19 16 O 0.000000 17 O 2.497795 0.000000 18 H 3.375225 3.360468 0.000000 19 H 3.375218 3.360472 4.729243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1802942 0.7205721 0.6695287 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9130429587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.404652994647E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-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 -0.000329847 -0.000068809 0.008744229 2 6 -0.000329865 0.000068784 0.008744228 3 6 0.002330648 -0.000038733 -0.004493372 4 6 -0.001764178 0.002810352 -0.001689639 5 6 -0.001764172 -0.002810355 -0.001689661 6 6 0.002330677 0.000038711 -0.004493402 7 6 0.026877721 -0.020926672 0.029047984 8 6 0.026877434 0.020926472 0.029047869 9 1 0.000019767 0.000010813 -0.000133908 10 1 0.000152808 -0.000129484 0.000004238 11 1 0.000152807 0.000129486 0.000004232 12 1 0.000019768 -0.000010815 -0.000133914 13 1 -0.001344593 0.001509112 0.000246204 14 1 -0.001344576 -0.001509127 0.000246223 15 16 -0.045256483 0.000000563 -0.053170958 16 8 -0.010653617 0.000000006 0.001614192 17 8 -0.000580527 -0.000000287 -0.018035291 18 1 0.002303132 -0.001750333 0.003070382 19 1 0.002303095 0.001750315 0.003070365 ------------------------------------------------------------------- Cartesian Forces: Max 0.053170958 RMS 0.012978631 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= -0.0000959942 Current lowest Hessian eigenvalue = 0.0004005216 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 = 0.001994568 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.68691 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725342 0.708899 -0.628967 2 6 0 -0.725340 -0.708900 -0.628965 3 6 0 -1.827947 -1.408257 -0.102918 4 6 0 -2.906146 -0.703586 0.422489 5 6 0 -2.906147 0.703583 0.422488 6 6 0 -1.827949 1.408255 -0.102920 7 6 0 0.598159 1.303486 -0.862324 8 6 0 0.598162 -1.303485 -0.862320 9 1 0 -1.819998 -2.496413 -0.087089 10 1 0 -3.753245 -1.238835 0.849406 11 1 0 -3.753247 1.238831 0.849405 12 1 0 -1.820002 2.496411 -0.087092 13 1 0 1.007361 1.181951 -1.872973 14 1 0 1.007363 -1.181952 -1.872969 15 16 0 1.674534 0.000000 0.247549 16 8 0 3.050164 -0.000002 -0.186783 17 8 0 1.384615 0.000007 1.664945 18 1 0 0.695337 2.355323 -0.594244 19 1 0 0.695341 -2.355323 -0.594239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417799 0.000000 3 C 2.444343 1.407681 0.000000 4 C 2.802959 2.421053 1.391089 0.000000 5 C 2.421053 2.802959 2.428669 1.407168 0.000000 6 C 1.407682 2.444343 2.816512 2.428670 1.391089 7 C 1.469573 2.419877 3.717020 4.237834 3.780316 8 C 2.419877 1.469573 2.544341 3.780316 4.237834 9 H 3.430150 2.164973 1.088300 2.157224 3.417508 10 H 3.891973 3.410956 2.154623 1.089186 2.161670 11 H 3.410956 3.891972 3.408926 2.161670 1.089186 12 H 2.164973 3.430150 3.904709 3.417508 2.157225 13 H 2.184854 2.850460 4.228621 4.913240 4.562183 14 H 2.850460 2.184854 3.350116 4.562183 4.913240 15 S 2.651457 2.651455 3.791225 4.637701 4.637701 16 O 3.866848 3.866846 5.078010 6.028588 6.028589 17 O 3.196322 3.196324 3.927989 4.522098 4.522096 18 H 2.174913 3.377720 4.557730 4.833358 4.090560 19 H 3.377721 2.174914 2.739582 4.090559 4.833358 6 7 8 9 10 6 C 0.000000 7 C 2.544341 0.000000 8 C 3.717020 2.606971 0.000000 9 H 3.904709 4.570307 2.805630 0.000000 10 H 3.408926 5.322418 4.676423 2.489171 0.000000 11 H 2.154623 4.676423 5.322418 4.308888 2.477665 12 H 1.088300 2.805630 4.570307 4.992825 4.308888 13 H 3.350116 1.097099 2.714084 4.971287 5.994574 14 H 4.228622 2.714084 1.097099 3.593208 5.484337 15 S 3.791227 2.022245 2.022241 4.307646 5.599798 16 O 5.078013 2.857930 2.857924 5.473617 6.992480 17 O 3.927986 2.950366 2.950368 4.423944 5.347657 18 H 2.739582 1.089804 3.669903 5.488485 5.898473 19 H 4.557730 3.669904 1.089804 2.569832 4.808385 11 12 13 14 15 11 H 0.000000 12 H 2.489171 0.000000 13 H 5.484338 3.593210 0.000000 14 H 5.994574 4.971288 2.363903 0.000000 15 S 5.599798 4.307649 2.517685 2.517682 0.000000 16 O 6.992481 5.473622 2.900568 2.900563 1.442568 17 O 5.347655 4.423939 3.749156 3.749158 1.446744 18 H 4.808386 2.569832 1.763323 3.774230 2.686073 19 H 5.898472 5.488485 3.774231 1.763323 2.686070 16 17 18 19 16 O 0.000000 17 O 2.490573 0.000000 18 H 3.355413 3.335649 0.000000 19 H 3.355406 3.335654 4.710646 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1979983 0.7226854 0.6708710 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2657945271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.462250439883E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.01D-09 Max=7.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000713014 0.000224591 0.009008156 2 6 0.000712986 -0.000224619 0.009008155 3 6 0.002062103 -0.000268122 -0.004203317 4 6 -0.001574184 0.002363770 -0.002009878 5 6 -0.001574178 -0.002363770 -0.002009902 6 6 0.002062136 0.000268097 -0.004203347 7 6 0.024997348 -0.019557168 0.028292949 8 6 0.024997043 0.019556950 0.028292814 9 1 -0.000000531 -0.000011409 -0.000156936 10 1 0.000134543 -0.000120187 -0.000031234 11 1 0.000134543 0.000120189 -0.000031241 12 1 -0.000000529 0.000011407 -0.000156942 13 1 -0.001048134 0.001450176 0.000530941 14 1 -0.001048121 -0.001450192 0.000530955 15 16 -0.043068832 0.000000565 -0.051508520 16 8 -0.010744837 0.000000018 0.000902207 17 8 -0.001257870 -0.000000279 -0.018446501 18 1 0.002251767 -0.001667292 0.003095829 19 1 0.002251732 0.001667274 0.003095813 ------------------------------------------------------------------- Cartesian Forces: Max 0.051508520 RMS 0.012464252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002660 at pt 67 Maximum DWI gradient std dev = 0.001786427 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.93118 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724795 0.709043 -0.624591 2 6 0 -0.724793 -0.709044 -0.624590 3 6 0 -1.827010 -1.408433 -0.104858 4 6 0 -2.906852 -0.702551 0.421449 5 6 0 -2.906853 0.702548 0.421448 6 6 0 -1.827012 1.408431 -0.104860 7 6 0 0.609645 1.294531 -0.848984 8 6 0 0.609647 -1.294530 -0.848980 9 1 0 -1.820052 -2.496533 -0.088060 10 1 0 -3.752538 -1.239483 0.849105 11 1 0 -3.752540 1.239479 0.849104 12 1 0 -1.820056 2.496530 -0.088063 13 1 0 1.002312 1.190060 -1.869671 14 1 0 1.002314 -1.190062 -1.869668 15 16 0 1.667030 0.000000 0.238488 16 8 0 3.046316 -0.000002 -0.186602 17 8 0 1.384035 0.000007 1.658282 18 1 0 0.707909 2.346137 -0.576571 19 1 0 0.707913 -2.346137 -0.576566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418088 0.000000 3 C 2.443094 1.405043 0.000000 4 C 2.801459 2.419839 1.393316 0.000000 5 C 2.419839 2.801459 2.428847 1.405098 0.000000 6 C 1.405043 2.443093 2.816863 2.428847 1.393316 7 C 1.474407 2.417725 3.714434 4.238878 3.785525 8 C 2.417725 1.474407 2.550292 3.785525 4.238878 9 H 3.429748 2.163925 1.088252 2.158496 3.416848 10 H 3.890471 3.408868 2.155516 1.089206 2.160915 11 H 3.408868 3.890471 3.410153 2.160915 1.089206 12 H 2.163925 3.429748 3.905006 3.416848 2.158496 13 H 2.182773 2.853020 4.227505 4.910476 4.557244 14 H 2.853020 2.182773 3.341753 4.557243 4.910476 15 S 2.639786 2.639785 3.782840 4.631139 4.631140 16 O 3.862105 3.862103 5.073427 6.025240 6.025241 17 O 3.187696 3.187697 3.924687 4.520515 4.520513 18 H 2.176011 3.374771 4.554682 4.832913 4.094379 19 H 3.374772 2.176011 2.743652 4.094379 4.832912 6 7 8 9 10 6 C 0.000000 7 C 2.550292 0.000000 8 C 3.714434 2.589061 0.000000 9 H 3.905006 4.566683 2.815537 0.000000 10 H 3.410153 5.322910 4.681366 2.488565 0.000000 11 H 2.155516 4.681366 5.322910 4.309358 2.478961 12 H 1.088252 2.815537 4.566683 4.993063 4.309358 13 H 3.341754 1.098592 2.714625 4.973012 5.991913 14 H 4.227505 2.714624 1.098592 3.584236 5.477480 15 S 3.782841 1.994109 1.994105 4.301052 5.592932 16 O 5.073430 2.837593 2.837587 5.470276 6.988091 17 O 3.924684 2.926065 2.926067 4.421379 5.345604 18 H 2.743653 1.090753 3.652167 5.484586 5.897865 19 H 4.554682 3.652168 1.090753 2.579121 4.811740 11 12 13 14 15 11 H 0.000000 12 H 2.488565 0.000000 13 H 5.477481 3.584237 0.000000 14 H 5.991913 4.973012 2.380122 0.000000 15 S 5.592932 4.301054 2.510464 2.510461 0.000000 16 O 6.988093 5.470280 2.902916 2.902911 1.443306 17 O 5.345602 4.421374 3.742779 3.742780 1.447723 18 H 4.811741 2.579122 1.759345 3.776702 2.662441 19 H 5.897865 5.484586 3.776703 1.759345 2.662438 16 17 18 19 16 O 0.000000 17 O 2.483300 0.000000 18 H 3.335355 3.309992 0.000000 19 H 3.335348 3.309997 4.692274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2159834 0.7248850 0.6722064 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6298791221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.517029832754E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001617087 0.000402890 0.009194854 2 6 0.001617049 -0.000402922 0.009194848 3 6 0.001821036 -0.000463572 -0.003859834 4 6 -0.001363034 0.001930519 -0.002325943 5 6 -0.001363026 -0.001930518 -0.002325968 6 6 0.001821074 0.000463547 -0.003859865 7 6 0.022739711 -0.017653146 0.027041124 8 6 0.022739398 0.017652918 0.027040970 9 1 -0.000017386 -0.000030549 -0.000182660 10 1 0.000112422 -0.000107364 -0.000074227 11 1 0.000112422 0.000107366 -0.000074234 12 1 -0.000017384 0.000030548 -0.000182666 13 1 -0.000766558 0.001400130 0.000758734 14 1 -0.000766551 -0.001400147 0.000758743 15 16 -0.040028158 0.000000556 -0.048865443 16 8 -0.010586275 0.000000029 0.000087810 17 8 -0.001965674 -0.000000267 -0.018488593 18 1 0.002146938 -0.001544439 0.003081182 19 1 0.002146906 0.001544422 0.003081169 ------------------------------------------------------------------- Cartesian Forces: Max 0.048865443 RMS 0.011728336 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002476 at pt 29 Maximum DWI gradient std dev = 0.001652281 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.17545 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723779 0.709269 -0.619825 2 6 0 -0.723778 -0.709270 -0.619824 3 6 0 -1.826122 -1.408712 -0.106748 4 6 0 -2.907499 -0.701657 0.420173 5 6 0 -2.907500 0.701654 0.420173 6 6 0 -1.826124 1.408710 -0.106750 7 6 0 0.620714 1.286034 -0.835448 8 6 0 0.620716 -1.286033 -0.835443 9 1 0 -1.820203 -2.496767 -0.089264 10 1 0 -3.751927 -1.240090 0.848495 11 1 0 -3.751928 1.240086 0.848494 12 1 0 -1.820207 2.496765 -0.089268 13 1 0 0.998517 1.198504 -1.864884 14 1 0 0.998520 -1.198505 -1.864880 15 16 0 1.659647 0.000000 0.229372 16 8 0 3.042300 -0.000002 -0.186741 17 8 0 1.383136 0.000007 1.651196 18 1 0 0.720587 2.337157 -0.557834 19 1 0 0.720590 -2.337157 -0.557829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418539 0.000000 3 C 2.442181 1.402721 0.000000 4 C 2.800168 2.418737 1.395331 0.000000 5 C 2.418737 2.800168 2.429129 1.403312 0.000000 6 C 1.402721 2.442181 2.817422 2.429129 1.395331 7 C 1.478787 2.415655 3.712096 4.239785 3.790299 8 C 2.415655 1.478787 2.555985 3.790299 4.239785 9 H 3.429622 2.163050 1.088211 2.159666 3.416378 10 H 3.889170 3.406966 2.156305 1.089233 2.160298 11 H 3.406966 3.889170 3.411356 2.160298 1.089233 12 H 2.163050 3.429621 3.905520 3.416378 2.159666 13 H 2.180786 2.855885 4.226961 4.908060 4.552506 14 H 2.855885 2.180786 3.333739 4.552505 4.908060 15 S 2.627721 2.627720 3.774656 4.624667 4.624667 16 O 3.856680 3.856678 5.068766 6.021691 6.021692 17 O 3.178000 3.178001 3.920994 4.518550 4.518549 18 H 2.177167 3.372055 4.552004 4.832587 4.098094 19 H 3.372055 2.177167 2.747949 4.098094 4.832586 6 7 8 9 10 6 C 0.000000 7 C 2.555986 0.000000 8 C 3.712096 2.572067 0.000000 9 H 3.905520 4.563380 2.825021 0.000000 10 H 3.411356 5.323246 4.685911 2.488009 0.000000 11 H 2.156305 4.685912 5.323246 4.309875 2.480176 12 H 1.088211 2.825021 4.563380 4.993531 4.309875 13 H 3.333739 1.100062 2.715770 4.975242 5.989648 14 H 4.226961 2.715769 1.100062 3.575401 5.470912 15 S 3.774657 1.966495 1.966492 4.294732 5.586257 16 O 5.068769 2.817585 2.817580 5.466924 6.983627 17 O 3.920991 2.901473 2.901475 4.418649 5.343318 18 H 2.747950 1.091744 3.635182 5.481057 5.897274 19 H 4.552004 3.635183 1.091744 2.588562 4.815050 11 12 13 14 15 11 H 0.000000 12 H 2.488009 0.000000 13 H 5.470913 3.575402 0.000000 14 H 5.989648 4.975242 2.397009 0.000000 15 S 5.586257 4.294734 2.501881 2.501878 0.000000 16 O 6.983628 5.466929 2.903382 2.903376 1.443911 17 O 5.343315 4.418644 3.734587 3.734588 1.448462 18 H 4.815051 2.588563 1.755607 3.779752 2.638907 19 H 5.897273 5.481058 3.779753 1.755607 2.638904 16 17 18 19 16 O 0.000000 17 O 2.476052 0.000000 18 H 3.315174 3.283452 0.000000 19 H 3.315167 3.283457 4.674314 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2341892 0.7271756 0.6735277 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0039884040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.chk" B after Tr= 0.000194 0.000000 0.000464 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568118869043E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002361550 0.000494006 0.009297475 2 6 0.002361503 -0.000494042 0.009297464 3 6 0.001613828 -0.000618291 -0.003474662 4 6 -0.001143964 0.001528708 -0.002629783 5 6 -0.001143954 -0.001528705 -0.002629811 6 6 0.001613872 0.000618265 -0.003474695 7 6 0.020170265 -0.015268199 0.025327645 8 6 0.020169950 0.015267963 0.025327479 9 1 -0.000030569 -0.000046024 -0.000209725 10 1 0.000086721 -0.000091807 -0.000124375 11 1 0.000086722 0.000091810 -0.000124382 12 1 -0.000030566 0.000046022 -0.000209731 13 1 -0.000516412 0.001366066 0.000924372 14 1 -0.000516410 -0.001366085 0.000924377 15 16 -0.036208719 0.000000540 -0.045320403 16 8 -0.010173854 0.000000041 -0.000812746 17 8 -0.002681396 -0.000000253 -0.018142755 18 1 0.001990731 -0.001385736 0.003027133 19 1 0.001990701 0.001385720 0.003027123 ------------------------------------------------------------------- Cartesian Forces: Max 0.045320403 RMS 0.010793426 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 = 0.001592459 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.41971 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722292 0.709551 -0.614573 2 6 0 -0.722290 -0.709552 -0.614572 3 6 0 -1.825257 -1.409093 -0.108592 4 6 0 -2.908084 -0.700894 0.418609 5 6 0 -2.908085 0.700891 0.418609 6 6 0 -1.825260 1.409091 -0.108594 7 6 0 0.631316 1.278188 -0.821707 8 6 0 0.631318 -1.278188 -0.821703 9 1 0 -1.820444 -2.497114 -0.090765 10 1 0 -3.751441 -1.240644 0.847467 11 1 0 -3.751443 1.240640 0.847466 12 1 0 -1.820448 2.497112 -0.090769 13 1 0 0.995883 1.207597 -1.858708 14 1 0 0.995886 -1.207599 -1.858704 15 16 0 1.652443 0.000000 0.220223 16 8 0 3.038129 -0.000002 -0.187290 17 8 0 1.381852 0.000007 1.643664 18 1 0 0.733257 2.328502 -0.537805 19 1 0 0.733260 -2.328502 -0.537800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419102 0.000000 3 C 2.441557 1.400682 0.000000 4 C 2.799019 2.417691 1.397140 0.000000 5 C 2.417692 2.799019 2.429504 1.401785 0.000000 6 C 1.400682 2.441557 2.818184 2.429504 1.397140 7 C 1.482736 2.413765 3.710090 4.240578 3.794603 8 C 2.413766 1.482736 2.561333 3.794603 4.240578 9 H 3.429725 2.162335 1.088178 2.160747 3.416089 10 H 3.888003 3.405198 2.156990 1.089266 2.159798 11 H 3.405198 3.888003 3.412524 2.159798 1.089266 12 H 2.162335 3.429724 3.906248 3.416089 2.160747 13 H 2.179001 2.859275 4.227151 4.906065 4.547954 14 H 2.859275 2.179001 3.326010 4.547954 4.906065 15 S 2.615284 2.615283 3.766704 4.618334 4.618335 16 O 3.850558 3.850556 5.064016 6.017957 6.017958 17 O 3.167098 3.167099 3.916824 4.516145 4.516144 18 H 2.178421 3.369612 4.549707 4.832322 4.101612 19 H 3.369612 2.178422 2.752371 4.101611 4.832321 6 7 8 9 10 6 C 0.000000 7 C 2.561334 0.000000 8 C 3.710090 2.556375 0.000000 9 H 3.906248 4.560516 2.833935 0.000000 10 H 3.412524 5.323459 4.690002 2.487519 0.000000 11 H 2.156991 4.690003 5.323459 4.310434 2.481283 12 H 1.088178 2.833936 4.560516 4.994226 4.310434 13 H 3.326010 1.101482 2.717979 4.978172 5.987850 14 H 4.227151 2.717978 1.101482 3.566535 5.464574 15 S 3.766705 1.939608 1.939605 4.288733 5.579838 16 O 5.064018 2.798035 2.798030 5.463571 6.979124 17 O 3.916821 2.876648 2.876650 4.415717 5.340772 18 H 2.752372 1.092773 3.619282 5.477938 5.896635 19 H 4.549707 3.619282 1.092773 2.598014 4.818189 11 12 13 14 15 11 H 0.000000 12 H 2.487519 0.000000 13 H 5.464574 3.566536 0.000000 14 H 5.987851 4.978173 2.415195 0.000000 15 S 5.579839 4.288735 2.492250 2.492248 0.000000 16 O 6.979126 5.463576 2.902189 2.902184 1.444366 17 O 5.340769 4.415712 3.724762 3.724764 1.448932 18 H 4.818190 2.598015 1.752194 3.783881 2.615612 19 H 5.896634 5.477938 3.783882 1.752194 2.615610 16 17 18 19 16 O 0.000000 17 O 2.468936 0.000000 18 H 3.295030 3.255975 0.000000 19 H 3.295024 3.255980 4.657003 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525248 0.7295629 0.6748239 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3861785199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.614755663157E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-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 0.002933815 0.000523609 0.009303017 2 6 0.002933757 -0.000523650 0.009303000 3 6 0.001441080 -0.000728234 -0.003055732 4 6 -0.000930895 0.001170300 -0.002912859 5 6 -0.000930883 -0.001170294 -0.002912890 6 6 0.001441130 0.000728206 -0.003055765 7 6 0.017352730 -0.012473526 0.023193727 8 6 0.017352423 0.012473293 0.023193556 9 1 -0.000040178 -0.000057417 -0.000236325 10 1 0.000057437 -0.000074341 -0.000181154 11 1 0.000057438 0.000074344 -0.000181161 12 1 -0.000040174 0.000057415 -0.000236331 13 1 -0.000310328 0.001351582 0.001026758 14 1 -0.000310330 -0.001351602 0.001026759 15 16 -0.031695319 0.000000510 -0.040969251 16 8 -0.009505128 0.000000053 -0.001779879 17 8 -0.003378082 -0.000000235 -0.017391843 18 1 0.001785767 -0.001196210 0.002933191 19 1 0.001785740 0.001196197 0.002933184 ------------------------------------------------------------------- Cartesian Forces: Max 0.040969251 RMS 0.009686809 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 = 0.001615913 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66394 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720313 0.709872 -0.608714 2 6 0 -0.720312 -0.709873 -0.608712 3 6 0 -1.824389 -1.409576 -0.110385 4 6 0 -2.908612 -0.700250 0.416684 5 6 0 -2.908613 0.700247 0.416683 6 6 0 -1.824391 1.409574 -0.110387 7 6 0 0.641368 1.271256 -0.807761 8 6 0 0.641370 -1.271256 -0.807757 9 1 0 -1.820774 -2.497574 -0.092641 10 1 0 -3.751132 -1.241129 0.845861 11 1 0 -3.751133 1.241125 0.845860 12 1 0 -1.820778 2.497572 -0.092644 13 1 0 0.994273 1.217772 -1.851220 14 1 0 0.994275 -1.217773 -1.851216 15 16 0 1.645504 0.000000 0.211075 16 8 0 3.033828 -0.000002 -0.188377 17 8 0 1.380090 0.000007 1.635669 18 1 0 0.745754 2.320334 -0.516193 19 1 0 0.745756 -2.320333 -0.516188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419746 0.000000 3 C 2.441183 1.398892 0.000000 4 C 2.797952 2.416647 1.398744 0.000000 5 C 2.416648 2.797952 2.429957 1.400496 0.000000 6 C 1.398892 2.441183 2.819149 2.429957 1.398744 7 C 1.486253 2.412191 3.708524 4.241280 3.798378 8 C 2.412192 1.486253 2.566209 3.798378 4.241280 9 H 3.430023 2.161763 1.088149 2.161753 3.415971 10 H 3.886908 3.403510 2.157573 1.089304 2.159391 11 H 3.403511 3.886908 3.413644 2.159391 1.089304 12 H 2.161763 3.430023 3.907190 3.415971 2.161753 13 H 2.177519 2.863467 4.228275 4.904559 4.543537 14 H 2.863467 2.177519 3.318456 4.543537 4.904559 15 S 2.602511 2.602510 3.759042 4.612223 4.612223 16 O 3.843720 3.843718 5.059175 6.014070 6.014071 17 O 3.154815 3.154816 3.912072 4.513230 4.513228 18 H 2.179793 3.367501 4.547805 4.832036 4.104794 19 H 3.367502 2.179793 2.756773 4.104793 4.832035 6 7 8 9 10 6 C 0.000000 7 C 2.566209 0.000000 8 C 3.708524 2.542512 0.000000 9 H 3.907190 4.558248 2.842077 0.000000 10 H 3.413644 5.323589 4.693552 2.487111 0.000000 11 H 2.157573 4.693553 5.323588 4.311025 2.482254 12 H 1.088149 2.842078 4.558248 4.995146 4.311025 13 H 3.318456 1.102818 2.721877 4.982056 5.986593 14 H 4.228276 2.721876 1.102819 3.557384 5.458357 15 S 3.759043 1.913742 1.913739 4.283131 5.573781 16 O 5.059177 2.779136 2.779132 5.460237 6.974648 17 O 3.912069 2.851690 2.851692 4.412538 5.337944 18 H 2.756774 1.093834 3.604916 5.475281 5.895862 19 H 4.547805 3.604917 1.093834 2.607275 4.820981 11 12 13 14 15 11 H 0.000000 12 H 2.487111 0.000000 13 H 5.458357 3.557385 0.000000 14 H 5.986594 4.982057 2.435545 0.000000 15 S 5.573781 4.283132 2.481961 2.481959 0.000000 16 O 6.974650 5.460242 2.899621 2.899616 1.444647 17 O 5.337942 4.412534 3.713516 3.713517 1.449108 18 H 4.820983 2.607277 1.749200 3.789756 2.592762 19 H 5.895861 5.475281 3.789757 1.749200 2.592761 16 17 18 19 16 O 0.000000 17 O 2.462112 0.000000 18 H 3.275165 3.227509 0.000000 19 H 3.275159 3.227514 4.640667 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2708449 0.7320514 0.6760774 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7732929394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.656325025948E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003324895 0.000512749 0.009192662 2 6 0.003324831 -0.000512796 0.009192639 3 6 0.001298420 -0.000790949 -0.002608736 4 6 -0.000739304 0.000862608 -0.003165544 5 6 -0.000739289 -0.000862599 -0.003165578 6 6 0.001298477 0.000790921 -0.002608769 7 6 0.014363832 -0.009373761 0.020698509 8 6 0.014363545 0.009373540 0.020698346 9 1 -0.000046482 -0.000064382 -0.000260017 10 1 0.000024332 -0.000055863 -0.000243688 11 1 0.000024333 0.000055867 -0.000243695 12 1 -0.000046478 0.000064380 -0.000260023 13 1 -0.000157345 0.001356156 0.001068168 14 1 -0.000157350 -0.001356177 0.001068167 15 16 -0.026605508 0.000000468 -0.035945552 16 8 -0.008582210 0.000000063 -0.002787602 17 8 -0.004020665 -0.000000217 -0.016224883 18 1 0.001535995 -0.000983129 0.002797800 19 1 0.001535971 0.000983119 0.002797797 ------------------------------------------------------------------- Cartesian Forces: Max 0.035945552 RMS 0.008447026 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.001738186 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 3.90815 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717815 0.710226 -0.602096 2 6 0 -0.717813 -0.710227 -0.602095 3 6 0 -1.823485 -1.410161 -0.112114 4 6 0 -2.909094 -0.699712 0.414297 5 6 0 -2.909095 0.699709 0.414296 6 6 0 -1.823487 1.410158 -0.112116 7 6 0 0.650730 1.265597 -0.793627 8 6 0 0.650732 -1.265597 -0.793623 9 1 0 -1.821197 -2.498147 -0.094982 10 1 0 -3.751081 -1.241526 0.843447 11 1 0 -3.751082 1.241522 0.843446 12 1 0 -1.821201 2.498145 -0.094985 13 1 0 0.993487 1.229601 -1.842481 14 1 0 0.993490 -1.229603 -1.842478 15 16 0 1.638968 0.000001 0.201988 16 8 0 3.029448 -0.000002 -0.190185 17 8 0 1.377734 0.000007 1.627214 18 1 0 0.757802 2.312880 -0.492662 19 1 0 0.757805 -2.312880 -0.492656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420453 0.000000 3 C 2.441030 1.397318 0.000000 4 C 2.796906 2.415548 1.400140 0.000000 5 C 2.415548 2.796906 2.430474 1.399421 0.000000 6 C 1.397318 2.441030 2.820319 2.430474 1.400140 7 C 1.489307 2.411115 3.707543 4.241918 3.801534 8 C 2.411115 1.489307 2.570429 3.801533 4.241917 9 H 3.430492 2.161314 1.088124 2.162695 3.416016 10 H 3.885825 3.401850 2.158045 1.089346 2.159052 11 H 3.401850 3.885825 3.414696 2.159052 1.089346 12 H 2.161314 3.430492 3.908344 3.416016 2.162695 13 H 2.176433 2.868805 4.230584 4.903614 4.539160 14 H 2.868805 2.176433 3.310907 4.539160 4.903614 15 S 2.589477 2.589476 3.751772 4.606467 4.606467 16 O 3.836153 3.836151 5.054265 6.010097 6.010098 17 O 3.140949 3.140950 3.906614 4.509730 4.509729 18 H 2.181266 3.365798 4.546305 4.831605 4.107436 19 H 3.365798 2.181266 2.760937 4.107435 4.831605 6 7 8 9 10 6 C 0.000000 7 C 2.570429 0.000000 8 C 3.707543 2.531193 0.000000 9 H 3.908344 4.556786 2.849160 0.000000 10 H 3.414696 5.323684 4.696439 2.486804 0.000000 11 H 2.158046 4.696439 5.323684 4.311639 2.483048 12 H 1.088124 2.849161 4.556786 4.996292 4.311639 13 H 3.310908 1.104026 2.728295 4.987214 5.985951 14 H 4.230585 2.728295 1.104026 3.547592 5.452090 15 S 3.751773 1.889337 1.889335 4.278045 5.568257 16 O 5.054268 2.761192 2.761187 5.456972 6.970319 17 O 3.906611 2.826787 2.826789 4.409069 5.334832 18 H 2.760938 1.094919 3.592706 5.473150 5.894830 19 H 4.546305 3.592707 1.094919 2.616050 4.823175 11 12 13 14 15 11 H 0.000000 12 H 2.486804 0.000000 13 H 5.452090 3.547593 0.000000 14 H 5.985951 4.987215 2.459204 0.000000 15 S 5.568257 4.278047 2.471521 2.471519 0.000000 16 O 6.970320 5.456977 2.896056 2.896051 1.444727 17 O 5.334830 4.409065 3.701126 3.701127 1.448970 18 H 4.823177 2.616052 1.746727 3.798254 2.570681 19 H 5.894829 5.473150 3.798255 1.746727 2.570680 16 17 18 19 16 O 0.000000 17 O 2.455829 0.000000 18 H 3.255963 3.198058 0.000000 19 H 3.255957 3.198063 4.625760 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889094 0.7346390 0.6772590 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1599028824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.692428213579E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003526945 0.000477064 0.008942636 2 6 0.003526879 -0.000477114 0.008942610 3 6 0.001176965 -0.000804944 -0.002139357 4 6 -0.000587704 0.000609409 -0.003376368 5 6 -0.000587684 -0.000609396 -0.003376404 6 6 0.001177029 0.000804917 -0.002139389 7 6 0.011311136 -0.006130654 0.017936074 8 6 0.011310882 0.006130460 0.017935929 9 1 -0.000049771 -0.000066619 -0.000277460 10 1 -0.000012830 -0.000037393 -0.000310347 11 1 -0.000012829 0.000037397 -0.000310354 12 1 -0.000049766 0.000066617 -0.000277465 13 1 -0.000062455 0.001374046 0.001054348 14 1 -0.000062463 -0.001374066 0.001054346 15 16 -0.021121656 0.000000407 -0.030449388 16 8 -0.007419790 0.000000073 -0.003798089 17 8 -0.004560432 -0.000000194 -0.014649240 18 1 0.001248782 -0.000757483 0.002618959 19 1 0.001248763 0.000757475 0.002618959 ------------------------------------------------------------------- Cartesian Forces: Max 0.030449388 RMS 0.007132450 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001712 at pt 33 Maximum DWI gradient std dev = 0.001978681 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 = 0.24413 NET REACTION COORDINATE UP TO THIS POINT = 4.15228 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714767 0.710605 -0.594562 2 6 0 -0.714766 -0.710606 -0.594560 3 6 0 -1.822519 -1.410844 -0.113744 4 6 0 -2.909559 -0.699271 0.411316 5 6 0 -2.909560 0.699267 0.411315 6 6 0 -1.822521 1.410842 -0.113747 7 6 0 0.659185 1.261678 -0.779371 8 6 0 0.659187 -1.261678 -0.779367 9 1 0 -1.821718 -2.498827 -0.097875 10 1 0 -3.751424 -1.241812 0.839899 11 1 0 -3.751426 1.241808 0.839898 12 1 0 -1.821721 2.498825 -0.097879 13 1 0 0.993231 1.243788 -1.832564 14 1 0 0.993234 -1.243791 -1.832560 15 16 0 1.633046 0.000001 0.193066 16 8 0 3.025092 -0.000002 -0.192963 17 8 0 1.374652 0.000006 1.618362 18 1 0 0.768958 2.306456 -0.466898 19 1 0 0.768960 -2.306456 -0.466893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421211 0.000000 3 C 2.441075 1.395935 0.000000 4 C 2.795828 2.414339 1.401314 0.000000 5 C 2.414339 2.795828 2.431032 1.398538 0.000000 6 C 1.395935 2.441075 2.821686 2.431032 1.401314 7 C 1.491838 2.410768 3.707329 4.242522 3.803943 8 C 2.410768 1.491838 2.573746 3.803942 4.242521 9 H 3.431107 2.160966 1.088099 2.163580 3.416209 10 H 3.884701 3.400169 2.158398 1.089390 2.158751 11 H 3.400169 3.884700 3.415652 2.158751 1.089390 12 H 2.160966 3.431107 3.909701 3.416209 2.163580 13 H 2.175820 2.875685 4.234367 4.903290 4.534675 14 H 2.875686 2.175820 3.303135 4.534675 4.903290 15 S 2.576343 2.576342 3.745070 4.601290 4.601291 16 O 3.827897 3.827895 5.049365 6.006182 6.006183 17 O 3.125325 3.125326 3.900333 4.505598 4.505596 18 H 2.182768 3.364580 4.545194 4.830853 4.109234 19 H 3.364581 2.182769 2.764525 4.109233 4.830852 6 7 8 9 10 6 C 0.000000 7 C 2.573747 0.000000 8 C 3.707329 2.523357 0.000000 9 H 3.909701 4.556393 2.854795 0.000000 10 H 3.415652 5.323812 4.698501 2.486619 0.000000 11 H 2.158398 4.698501 5.323811 4.312255 2.483620 12 H 1.088099 2.854796 4.556393 4.997652 4.312255 13 H 3.303135 1.105044 2.738279 4.994022 5.985986 14 H 4.234368 2.738279 1.105045 3.536693 5.445532 15 S 3.745070 1.867048 1.867046 4.273661 5.563543 16 O 5.049368 2.744673 2.744669 5.453874 6.966353 17 O 3.900330 2.802290 2.802293 4.405272 5.331489 18 H 2.764526 1.096016 3.583472 5.471611 5.893367 19 H 4.545194 3.583473 1.096016 2.623888 4.824422 11 12 13 14 15 11 H 0.000000 12 H 2.486619 0.000000 13 H 5.445533 3.536695 0.000000 14 H 5.985986 4.994023 2.487579 0.000000 15 S 5.563543 4.273662 2.461615 2.461613 0.000000 16 O 6.966354 5.453878 2.892018 2.892013 1.444580 17 O 5.331486 4.405267 3.688003 3.688004 1.448529 18 H 4.824423 2.623890 1.744880 3.810458 2.549890 19 H 5.893366 5.471611 3.810458 1.744880 2.549889 16 17 18 19 16 O 0.000000 17 O 2.450480 0.000000 18 H 3.238045 3.167789 0.000000 19 H 3.238040 3.167794 4.612913 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063255 0.7373049 0.6783209 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5366328409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.chk" B after Tr= 0.000207 0.000000 0.000631 Rot= 1.000000 0.000000 0.000073 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722986521018E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.32D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003534059 0.000426547 0.008528235 2 6 0.003533992 -0.000426600 0.008528208 3 6 0.001063265 -0.000769975 -0.001656756 4 6 -0.000498225 0.000411344 -0.003531918 5 6 -0.000498202 -0.000411329 -0.003531955 6 6 0.001063334 0.000769949 -0.001656785 7 6 0.008352730 -0.002989606 0.015056827 8 6 0.008352521 0.002989448 0.015056713 9 1 -0.000050205 -0.000063924 -0.000284162 10 1 -0.000053850 -0.000020165 -0.000378043 11 1 -0.000053848 0.000020170 -0.000378051 12 1 -0.000050198 0.000063921 -0.000284166 13 1 -0.000024899 0.001392584 0.000995396 14 1 -0.000024908 -0.001392603 0.000995395 15 16 -0.015532819 0.000000334 -0.024782303 16 8 -0.006061005 0.000000082 -0.004753893 17 8 -0.004928872 -0.000000174 -0.012715187 18 1 0.000938574 -0.000536060 0.002396222 19 1 0.000938559 0.000536056 0.002396226 ------------------------------------------------------------------- Cartesian Forces: Max 0.024782303 RMS 0.005829792 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001356 at pt 33 Maximum DWI gradient std dev = 0.002349881 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 4.39630 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711182 0.711003 -0.586006 2 6 0 -0.711181 -0.711004 -0.586005 3 6 0 -1.821479 -1.411609 -0.115207 4 6 0 -2.910072 -0.698915 0.407597 5 6 0 -2.910073 0.698912 0.407596 6 6 0 -1.821481 1.411606 -0.115210 7 6 0 0.666436 1.260017 -0.765149 8 6 0 0.666437 -1.260017 -0.765146 9 1 0 -1.822336 -2.499594 -0.101348 10 1 0 -3.752368 -1.241961 0.834805 11 1 0 -3.752369 1.241957 0.834804 12 1 0 -1.822339 2.499592 -0.101352 13 1 0 0.993086 1.261025 -1.821605 14 1 0 0.993088 -1.261027 -1.821601 15 16 0 1.628044 0.000001 0.184494 16 8 0 3.020952 -0.000002 -0.197009 17 8 0 1.370746 0.000006 1.609302 18 1 0 0.778560 2.301439 -0.438809 19 1 0 0.778562 -2.301439 -0.438804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422007 0.000000 3 C 2.441289 1.394726 0.000000 4 C 2.794680 2.412988 1.402245 0.000000 5 C 2.412988 2.794679 2.431596 1.397827 0.000000 6 C 1.394726 2.441289 2.823215 2.431596 1.402245 7 C 1.493766 2.411399 3.708062 4.243130 3.805467 8 C 2.411399 1.493766 2.575874 3.805467 4.243130 9 H 3.431835 2.160697 1.088074 2.164403 3.416525 10 H 3.883502 3.398446 2.158619 1.089435 2.158461 11 H 3.398446 3.883501 3.416470 2.158461 1.089435 12 H 2.160697 3.431835 3.911225 3.416525 2.164403 13 H 2.175720 2.884464 4.239875 4.903606 4.529896 14 H 2.884465 2.175720 3.294882 4.529895 4.903606 15 S 2.563430 2.563430 3.739208 4.597038 4.597038 16 O 3.819119 3.819117 5.044647 6.002589 6.002590 17 O 3.107944 3.107946 3.893185 4.500888 4.500886 18 H 2.184144 3.363898 4.544408 4.829548 4.109806 19 H 3.363899 2.184144 2.767080 4.109805 4.829548 6 7 8 9 10 6 C 0.000000 7 C 2.575875 0.000000 8 C 3.708062 2.520034 0.000000 9 H 3.911225 4.557334 2.858526 0.000000 10 H 3.416470 5.324056 4.699575 2.486574 0.000000 11 H 2.158619 4.699576 5.324055 4.312843 2.483918 12 H 1.088074 2.858527 4.557334 4.999187 4.312843 13 H 3.294882 1.105803 2.752900 5.002813 5.986717 14 H 4.239876 2.752900 1.105803 3.524192 5.438401 15 S 3.739209 1.847743 1.847742 4.270223 5.560055 16 O 5.044650 2.730234 2.730230 5.451105 6.963114 17 O 3.893183 2.778794 2.778797 4.401148 5.328097 18 H 2.767081 1.097101 3.578133 5.470691 5.891272 19 H 4.544408 3.578134 1.097101 2.630174 4.824303 11 12 13 14 15 11 H 0.000000 12 H 2.486574 0.000000 13 H 5.438402 3.524193 0.000000 14 H 5.986717 5.002814 2.522053 0.000000 15 S 5.560055 4.270224 2.453118 2.453117 0.000000 16 O 6.963116 5.451109 2.888208 2.888203 1.444208 17 O 5.328095 4.401143 3.674768 3.674769 1.447854 18 H 4.824305 2.630175 1.743734 3.827441 2.531156 19 H 5.891271 5.470691 3.827442 1.743734 2.531155 16 17 18 19 16 O 0.000000 17 O 2.446618 0.000000 18 H 3.222331 3.137202 0.000000 19 H 3.222326 3.137207 4.602878 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225126 0.7399876 0.6791907 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8886106742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.chk" B after Tr= 0.000161 0.000000 0.000660 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748344686930E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-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=1.71D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003349224 0.000366590 0.007935920 2 6 0.003349162 -0.000366642 0.007935903 3 6 0.000940434 -0.000689151 -0.001178590 4 6 -0.000494037 0.000265839 -0.003618880 5 6 -0.000494010 -0.000265821 -0.003618915 6 6 0.000940503 0.000689127 -0.001178613 7 6 0.005702725 -0.000282373 0.012279278 8 6 0.005702574 0.000282265 0.012279211 9 1 -0.000047763 -0.000056450 -0.000274853 10 1 -0.000097290 -0.000005637 -0.000441434 11 1 -0.000097288 0.000005642 -0.000441441 12 1 -0.000047756 0.000056447 -0.000274857 13 1 -0.000035041 0.001391586 0.000906659 14 1 -0.000035050 -0.001391600 0.000906658 15 16 -0.010260499 0.000000236 -0.019361218 16 8 -0.004600715 0.000000091 -0.005572365 17 8 -0.005037826 -0.000000146 -0.010552418 18 1 0.000631330 -0.000341804 0.002134977 19 1 0.000631320 0.000341801 0.002134980 ------------------------------------------------------------------- Cartesian Forces: Max 0.019361218 RMS 0.004651093 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000902 at pt 33 Maximum DWI gradient std dev = 0.002842168 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24387 NET REACTION COORDINATE UP TO THIS POINT = 4.64017 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707173 0.711403 -0.576490 2 6 0 -0.707172 -0.711404 -0.576488 3 6 0 -1.820391 -1.412413 -0.116396 4 6 0 -2.910754 -0.698636 0.403027 5 6 0 -2.910755 0.698633 0.403026 6 6 0 -1.820393 1.412410 -0.116398 7 6 0 0.672192 1.260940 -0.751216 8 6 0 0.672193 -1.260941 -0.751212 9 1 0 -1.823031 -2.500400 -0.105265 10 1 0 -3.754172 -1.241960 0.827767 11 1 0 -3.754173 1.241956 0.827766 12 1 0 -1.823035 2.500398 -0.105269 13 1 0 0.992550 1.281607 -1.809858 14 1 0 0.992552 -1.281610 -1.809854 15 16 0 1.624305 0.000001 0.176521 16 8 0 3.017302 -0.000002 -0.202581 17 8 0 1.366071 0.000006 1.600385 18 1 0 0.785872 2.298115 -0.408799 19 1 0 0.785874 -2.298115 -0.408793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422808 0.000000 3 C 2.441625 1.393684 0.000000 4 C 2.793462 2.411511 1.402914 0.000000 5 C 2.411511 2.793462 2.432119 1.397269 0.000000 6 C 1.393684 2.441625 2.824823 2.432119 1.402914 7 C 1.495048 2.413155 3.709822 4.243786 3.806044 8 C 2.413156 1.495048 2.576609 3.806043 4.243785 9 H 3.432619 2.160486 1.088048 2.165146 3.416916 10 H 3.882237 3.396708 2.158704 1.089476 2.158160 11 H 3.396708 3.882237 3.417108 2.158160 1.089476 12 H 2.160486 3.432619 3.912827 3.416916 2.165146 13 H 2.176094 2.895229 4.247140 4.904488 4.524655 14 H 2.895229 2.176094 3.285964 4.524654 4.904488 15 S 2.551256 2.551255 3.734520 4.594144 4.594144 16 O 3.810199 3.810197 5.040397 5.999724 5.999725 17 O 3.089208 3.089210 3.885332 4.495887 4.495885 18 H 2.185168 3.363705 4.543801 4.827486 4.108827 19 H 3.363705 2.185168 2.768138 4.108825 4.827486 6 7 8 9 10 6 C 0.000000 7 C 2.576610 0.000000 8 C 3.709822 2.521881 0.000000 9 H 3.912827 4.559723 2.860009 0.000000 10 H 3.417108 5.324508 4.699600 2.486670 0.000000 11 H 2.158704 4.699601 5.324508 4.313361 2.483916 12 H 1.088048 2.860010 4.559723 5.000798 4.313361 13 H 3.285965 1.106245 2.772708 5.013653 5.988056 14 H 4.247140 2.772707 1.106245 3.509783 5.430469 15 S 3.734521 1.832261 1.832260 4.267966 5.558291 16 O 5.040399 2.718550 2.718547 5.448879 6.961101 17 O 3.885329 2.757072 2.757075 4.396776 5.325063 18 H 2.768139 1.098137 3.577297 5.470307 5.888397 19 H 4.543801 3.577297 1.098137 2.634281 4.822506 11 12 13 14 15 11 H 0.000000 12 H 2.486669 0.000000 13 H 5.430470 3.509785 0.000000 14 H 5.988056 5.013653 2.563217 0.000000 15 S 5.558291 4.267967 2.446902 2.446900 0.000000 16 O 6.961102 5.448883 2.885391 2.885387 1.443661 17 O 5.325061 4.396772 3.662209 3.662210 1.447091 18 H 4.822507 2.634282 1.743264 3.849689 2.515333 19 H 5.888396 5.470307 3.849690 1.743264 2.515332 16 17 18 19 16 O 0.000000 17 O 2.444841 0.000000 18 H 3.209851 3.107210 0.000000 19 H 3.209847 3.107215 4.596231 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368270 0.7425671 0.6797797 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1972052980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.769264072681E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002998776 0.000300846 0.007184882 2 6 0.002998725 -0.000300894 0.007184869 3 6 0.000792597 -0.000572708 -0.000733551 4 6 -0.000589181 0.000166476 -0.003630597 5 6 -0.000589154 -0.000166456 -0.003630628 6 6 0.000792666 0.000572687 -0.000733573 7 6 0.003581538 0.001657575 0.009850448 8 6 0.003581437 -0.001657646 0.009850417 9 1 -0.000042514 -0.000045332 -0.000245632 10 1 -0.000139709 0.000004862 -0.000493132 11 1 -0.000139706 -0.000004856 -0.000493138 12 1 -0.000042507 0.000045330 -0.000245636 13 1 -0.000072448 0.001348391 0.000806963 14 1 -0.000072454 -0.001348402 0.000806966 15 16 -0.005788426 0.000000157 -0.014639088 16 8 -0.003194405 0.000000096 -0.006158168 17 8 -0.004802374 -0.000000126 -0.008384202 18 1 0.000363572 -0.000197442 0.001851397 19 1 0.000363565 0.000197444 0.001851403 ------------------------------------------------------------------- Cartesian Forces: Max 0.014639088 RMS 0.003696413 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000441 at pt 33 Maximum DWI gradient std dev = 0.003448729 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24377 NET REACTION COORDINATE UP TO THIS POINT = 4.88394 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702978 0.711780 -0.566287 2 6 0 -0.702977 -0.711781 -0.566286 3 6 0 -1.819335 -1.413189 -0.117196 4 6 0 -2.911789 -0.698420 0.397580 5 6 0 -2.911790 0.698417 0.397579 6 6 0 -1.819337 1.413187 -0.117199 7 6 0 0.676369 1.264263 -0.737790 8 6 0 0.676370 -1.264264 -0.737786 9 1 0 -1.823755 -2.501171 -0.109257 10 1 0 -3.757080 -1.241826 0.818566 11 1 0 -3.757082 1.241823 0.818565 12 1 0 -1.823758 2.501169 -0.109261 13 1 0 0.991224 1.305043 -1.797632 14 1 0 0.991226 -1.305046 -1.797629 15 16 0 1.622040 0.000001 0.169357 16 8 0 3.014400 -0.000002 -0.209762 17 8 0 1.360948 0.000006 1.592021 18 1 0 0.790493 2.296424 -0.377782 19 1 0 0.790495 -2.296423 -0.377777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423561 0.000000 3 C 2.442014 1.392806 0.000000 4 C 2.792231 2.409993 1.403334 0.000000 5 C 2.409994 2.792230 2.432557 1.396837 0.000000 6 C 1.392807 2.442013 2.826377 2.432557 1.403334 7 C 1.495743 2.415938 3.712469 4.244534 3.805802 8 C 2.415939 1.495743 2.576015 3.805801 4.244533 9 H 3.433376 2.160309 1.088020 2.165783 3.417319 10 H 3.880971 3.395042 2.158674 1.089512 2.157844 11 H 3.395042 3.880971 3.417543 2.157844 1.089512 12 H 2.160309 3.433376 3.914369 3.417319 2.165783 13 H 2.176807 2.907595 4.255807 4.905745 4.518901 14 H 2.907595 2.176807 3.276400 4.518900 4.905745 15 S 2.540376 2.540375 3.731257 4.592982 4.592982 16 O 3.801663 3.801661 5.036929 5.998031 5.998031 17 O 3.069968 3.069969 3.877208 4.491188 4.491187 18 H 2.185654 3.363819 4.543163 4.824642 4.106301 19 H 3.363820 2.185654 2.767529 4.106300 4.824641 6 7 8 9 10 6 C 0.000000 7 C 2.576016 0.000000 8 C 3.712469 2.528526 0.000000 9 H 3.914369 4.563350 2.859303 0.000000 10 H 3.417543 5.325242 4.698746 2.486876 0.000000 11 H 2.158674 4.698747 5.325241 4.313770 2.483649 12 H 1.088020 2.859304 4.563350 5.002340 4.313770 13 H 3.276401 1.106374 2.797095 5.026130 5.989777 14 H 4.255807 2.797095 1.106374 3.493627 5.421705 15 S 3.731258 1.820870 1.820869 4.266965 5.558646 16 O 5.036932 2.709902 2.709899 5.447356 6.960785 17 O 3.877205 2.737702 2.737704 4.392330 5.323024 18 H 2.767530 1.099084 3.580659 5.470221 5.884801 19 H 4.543163 3.580659 1.099084 2.635968 4.819113 11 12 13 14 15 11 H 0.000000 12 H 2.486876 0.000000 13 H 5.421705 3.493628 0.000000 14 H 5.989777 5.026131 2.610088 0.000000 15 S 5.558646 4.266965 2.443381 2.443380 0.000000 16 O 6.960786 5.447360 2.884045 2.884041 1.443051 17 O 5.323022 4.392326 3.650968 3.650969 1.446424 18 H 4.819114 2.635969 1.743302 3.876447 2.502876 19 H 5.884800 5.470221 3.876447 1.743302 2.502876 16 17 18 19 16 O 0.000000 17 O 2.445471 0.000000 18 H 3.201182 3.078811 0.000000 19 H 3.201177 3.078816 4.592847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489421 0.7448871 0.6800153 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4482387137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.chk" B after Tr= -0.000015 0.000000 0.000655 Rot= 1.000000 0.000000 0.000111 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786688225621E-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 0.002540119 0.000234932 0.006339561 2 6 0.002540079 -0.000234974 0.006339555 3 6 0.000613127 -0.000438904 -0.000353670 4 6 -0.000773672 0.000103131 -0.003575040 5 6 -0.000773646 -0.000103107 -0.003575067 6 6 0.000613187 0.000438887 -0.000353688 7 6 0.002098115 0.002681912 0.007929268 8 6 0.002098055 -0.002681957 0.007929270 9 1 -0.000035260 -0.000032923 -0.000197610 10 1 -0.000176404 0.000010820 -0.000526615 11 1 -0.000176400 -0.000010815 -0.000526620 12 1 -0.000035253 0.000032921 -0.000197613 13 1 -0.000111935 0.001250852 0.000712147 14 1 -0.000111939 -0.001250861 0.000712151 15 16 -0.002443182 0.000000103 -0.010899511 16 8 -0.002008752 0.000000095 -0.006447235 17 8 -0.004190418 -0.000000115 -0.006450166 18 1 0.000167091 -0.000112020 0.001570438 19 1 0.000167088 0.000112023 0.001570444 ------------------------------------------------------------------- Cartesian Forces: Max 0.010899511 RMS 0.002990966 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 = 0.004195796 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 = 0.24383 NET REACTION COORDINATE UP TO THIS POINT = 5.12777 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698875 0.712112 -0.555745 2 6 0 -0.698874 -0.712113 -0.555743 3 6 0 -1.818429 -1.413873 -0.117543 4 6 0 -2.913400 -0.698252 0.391279 5 6 0 -2.913401 0.698249 0.391278 6 6 0 -1.818430 1.413871 -0.117545 7 6 0 0.679185 1.269268 -0.724884 8 6 0 0.679186 -1.269269 -0.724881 9 1 0 -1.824452 -2.501839 -0.112816 10 1 0 -3.761255 -1.241610 0.807216 11 1 0 -3.761257 1.241607 0.807214 12 1 0 -1.824455 2.501837 -0.112820 13 1 0 0.988993 1.330178 -1.785132 14 1 0 0.988995 -1.330181 -1.785128 15 16 0 1.621216 0.000001 0.163055 16 8 0 3.012347 -0.000002 -0.218443 17 8 0 1.355941 0.000006 1.584477 18 1 0 0.792681 2.295882 -0.346714 19 1 0 0.792683 -2.295882 -0.346708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424225 0.000000 3 C 2.442383 1.392081 0.000000 4 C 2.791075 2.408562 1.403558 0.000000 5 C 2.408562 2.791075 2.432884 1.396501 0.000000 6 C 1.392081 2.442383 2.827744 2.432884 1.403558 7 C 1.496021 2.419406 3.715667 4.245423 3.805069 8 C 2.419406 1.496021 2.574461 3.805068 4.245423 9 H 3.434034 2.160146 1.087993 2.166298 3.417672 10 H 3.879802 3.393554 2.158571 1.089542 2.157525 11 H 3.393554 3.879802 3.417796 2.157525 1.089542 12 H 2.160146 3.434034 3.915718 3.417672 2.166298 13 H 2.177681 2.920829 4.265241 4.907133 4.512734 14 H 2.920829 2.177681 3.266415 4.512734 4.907133 15 S 2.531126 2.531125 3.729468 4.593734 4.593734 16 O 3.793948 3.793947 5.034442 5.997815 5.997816 17 O 3.051215 3.051216 3.869438 4.487601 4.487599 18 H 2.185581 3.363995 4.542323 4.821256 4.102695 19 H 3.363996 2.185581 2.765567 4.102694 4.821255 6 7 8 9 10 6 C 0.000000 7 C 2.574462 0.000000 8 C 3.715667 2.538537 0.000000 9 H 3.915718 4.567721 2.856931 0.000000 10 H 3.417796 5.326289 4.697404 2.487136 0.000000 11 H 2.158571 4.697405 5.326288 4.314053 2.483217 12 H 1.087993 2.856932 4.567721 5.003676 4.314053 13 H 3.266416 1.106262 2.824400 5.039491 5.991596 14 H 4.265242 2.824399 1.106262 3.476333 5.412298 15 S 3.729468 1.812980 1.812980 4.267076 5.561254 16 O 5.034444 2.703918 2.703915 5.446556 6.962417 17 O 3.869435 2.720694 2.720696 4.388044 5.322729 18 H 2.765568 1.099923 3.586948 5.470121 5.880795 19 H 4.542323 3.586948 1.099923 2.635625 4.814705 11 12 13 14 15 11 H 0.000000 12 H 2.487136 0.000000 13 H 5.412298 3.476334 0.000000 14 H 5.991596 5.039491 2.660358 0.000000 15 S 5.561254 4.267077 2.442234 2.442233 0.000000 16 O 6.962418 5.446559 2.884069 2.884065 1.442492 17 O 5.322727 4.388040 3.641191 3.641193 1.445964 18 H 4.814707 2.635626 1.743608 3.905881 2.493473 19 H 5.880794 5.470121 3.905882 1.743608 2.493473 16 17 18 19 16 O 0.000000 17 O 2.448305 0.000000 18 H 3.196006 3.052509 0.000000 19 H 3.196002 3.052513 4.591765 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591337 0.7468147 0.6798694 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6397614376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.801413658909E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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 0.002043522 0.000176417 0.005486639 2 6 0.002043493 -0.000176454 0.005486638 3 6 0.000409215 -0.000307597 -0.000058959 4 6 -0.001011199 0.000064631 -0.003473199 5 6 -0.001011177 -0.000064607 -0.003473221 6 6 0.000409267 0.000307587 -0.000058975 7 6 0.001181440 0.002928426 0.006500911 8 6 0.001181410 -0.002928452 0.006500931 9 1 -0.000027864 -0.000021704 -0.000138356 10 1 -0.000203886 0.000012960 -0.000540074 11 1 -0.000203883 -0.000012955 -0.000540078 12 1 -0.000027857 0.000021703 -0.000138358 13 1 -0.000136836 0.001106768 0.000629007 14 1 -0.000136837 -0.001106775 0.000629012 15 16 -0.000220395 0.000000056 -0.008119947 16 8 -0.001133916 0.000000096 -0.006446407 17 8 -0.003252342 -0.000000105 -0.004871670 18 1 0.000048923 -0.000075158 0.001313049 19 1 0.000048921 0.000075161 0.001313056 ------------------------------------------------------------------- Cartesian Forces: Max 0.008119947 RMS 0.002479332 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 = 0.005017156 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 = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 5.37175 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695090 0.712390 -0.545108 2 6 0 -0.695089 -0.712392 -0.545107 3 6 0 -1.817802 -1.414421 -0.117430 4 6 0 -2.915802 -0.698116 0.384131 5 6 0 -2.915803 0.698113 0.384130 6 6 0 -1.817803 1.414419 -0.117432 7 6 0 0.681010 1.275081 -0.712336 8 6 0 0.681012 -1.275082 -0.712332 9 1 0 -1.825104 -2.502365 -0.115483 10 1 0 -3.766784 -1.241371 0.793829 11 1 0 -3.766785 1.241368 0.793827 12 1 0 -1.825107 2.502363 -0.115487 13 1 0 0.985990 1.355725 -1.772406 14 1 0 0.985992 -1.355728 -1.772402 15 16 0 1.621629 0.000001 0.157538 16 8 0 3.011068 -0.000002 -0.228431 17 8 0 1.351738 0.000006 1.577836 18 1 0 0.793148 2.295852 -0.316216 19 1 0 0.793149 -2.295852 -0.316210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424782 0.000000 3 C 2.442686 1.391487 0.000000 4 C 2.790085 2.407333 1.403660 0.000000 5 C 2.407333 2.790085 2.433098 1.396228 0.000000 6 C 1.391487 2.442686 2.828840 2.433098 1.403660 7 C 1.496074 2.423152 3.719058 4.246505 3.804234 8 C 2.423152 1.496074 2.572429 3.804233 4.246504 9 H 3.434554 2.159980 1.087970 2.166692 3.417937 10 H 3.878820 3.392326 2.158442 1.089564 2.157225 11 H 3.392327 3.878819 3.417915 2.157225 1.089564 12 H 2.159980 3.434554 3.916791 3.417937 2.166692 13 H 2.178570 2.934177 4.274798 4.908451 4.506339 14 H 2.934177 2.178570 3.256322 4.506338 4.908451 15 S 2.523569 2.523569 3.729059 4.596411 4.596411 16 O 3.787267 3.787266 5.032980 5.999199 5.999199 17 O 3.033791 3.033792 3.862707 4.486000 4.485999 18 H 2.185084 3.364041 4.541222 4.817742 4.098728 19 H 3.364041 2.185084 2.762879 4.098726 4.817741 6 7 8 9 10 6 C 0.000000 7 C 2.572430 0.000000 8 C 3.719058 2.550163 0.000000 9 H 3.916791 4.572301 2.853606 0.000000 10 H 3.417915 5.327658 4.696014 2.487384 0.000000 11 H 2.158442 4.696014 5.327657 4.314222 2.482738 12 H 1.087970 2.853607 4.572301 5.004728 4.314222 13 H 3.256323 1.106013 2.852703 5.052969 5.993274 14 H 4.274799 2.852702 1.106013 3.458672 5.402545 15 S 3.729059 1.807560 1.807560 4.268061 5.566046 16 O 5.032982 2.699846 2.699843 5.446388 6.966010 17 O 3.862705 2.705656 2.705659 4.384234 5.324937 18 H 2.762879 1.100663 3.594586 5.469773 5.876829 19 H 4.541222 3.594586 1.100663 2.634044 4.810105 11 12 13 14 15 11 H 0.000000 12 H 2.487384 0.000000 13 H 5.402546 3.458673 0.000000 14 H 5.993274 5.052970 2.711453 0.000000 15 S 5.566046 4.268061 2.442685 2.442684 0.000000 16 O 6.966011 5.446391 2.884926 2.884922 1.442051 17 O 5.324935 4.384230 3.632611 3.632613 1.445713 18 H 4.810106 2.634045 1.743994 3.935950 2.486314 19 H 5.876828 5.469773 3.935950 1.743994 2.486314 16 17 18 19 16 O 0.000000 17 O 2.452749 0.000000 18 H 3.193403 3.028261 0.000000 19 H 3.193399 3.028266 4.591704 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680553 0.7482659 0.6793457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7789534038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.813972266439E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-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 0.001565282 0.000130393 0.004697337 2 6 0.001565263 -0.000130424 0.004697341 3 6 0.000196661 -0.000192799 0.000147959 4 6 -0.001255214 0.000041612 -0.003347360 5 6 -0.001255195 -0.000041587 -0.003347376 6 6 0.000196703 0.000192795 0.000147944 7 6 0.000656288 0.002692465 0.005437616 8 6 0.000656276 -0.002692484 0.005437645 9 1 -0.000022556 -0.000012932 -0.000078624 10 1 -0.000221250 0.000012730 -0.000536880 11 1 -0.000221248 -0.000012726 -0.000536884 12 1 -0.000022550 0.000012931 -0.000078626 13 1 -0.000144669 0.000937722 0.000556281 14 1 -0.000144670 -0.000937727 0.000556287 15 16 0.001121727 0.000000030 -0.006082730 16 8 -0.000558547 0.000000093 -0.006221117 17 8 -0.002095638 -0.000000095 -0.003623841 18 1 -0.000008331 -0.000066989 0.001087511 19 1 -0.000008332 0.000066992 0.001087517 ------------------------------------------------------------------- Cartesian Forces: Max 0.006221117 RMS 0.002092586 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 = 0.005771077 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 5.61580 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691781 0.712619 -0.534502 2 6 0 -0.691781 -0.712621 -0.534500 3 6 0 -1.817576 -1.414815 -0.116897 4 6 0 -2.919168 -0.697999 0.376111 5 6 0 -2.919169 0.697996 0.376110 6 6 0 -1.817577 1.414813 -0.116900 7 6 0 0.682162 1.280985 -0.699987 8 6 0 0.682163 -1.280986 -0.699984 9 1 0 -1.825752 -2.502740 -0.116974 10 1 0 -3.773702 -1.241156 0.778524 11 1 0 -3.773703 1.241153 0.778522 12 1 0 -1.825755 2.502737 -0.116978 13 1 0 0.982422 1.380573 -1.759482 14 1 0 0.982424 -1.380576 -1.759478 15 16 0 1.623044 0.000001 0.152717 16 8 0 3.010404 -0.000002 -0.239531 17 8 0 1.349064 0.000006 1.572131 18 1 0 0.792621 2.295817 -0.286693 19 1 0 0.792623 -2.295817 -0.286687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425240 0.000000 3 C 2.442904 1.391001 0.000000 4 C 2.789321 2.406384 1.403706 0.000000 5 C 2.406384 2.789321 2.433214 1.395994 0.000000 6 C 1.391001 2.442904 2.829627 2.433215 1.403706 7 C 1.496044 2.426843 3.722368 4.247817 3.803610 8 C 2.426843 1.496043 2.570330 3.803610 4.247816 9 H 3.434931 2.159802 1.087956 2.166976 3.418099 10 H 3.878080 3.391404 2.158325 1.089579 2.156959 11 H 3.391404 3.878080 3.417949 2.156959 1.089579 12 H 2.159802 3.434931 3.917561 3.418099 2.166976 13 H 2.179380 2.947031 4.283955 4.909545 4.499898 14 H 2.947032 2.179380 3.246420 4.499898 4.909544 15 S 2.517639 2.517639 3.729914 4.600957 4.600956 16 O 3.781667 3.781666 5.032507 6.002170 6.002170 17 O 3.018405 3.018406 3.857738 4.487258 4.487257 18 H 2.184348 3.363860 4.539906 4.814522 4.095086 19 H 3.363860 2.184348 2.760096 4.095085 4.814521 6 7 8 9 10 6 C 0.000000 7 C 2.570331 0.000000 8 C 3.722367 2.561970 0.000000 9 H 3.917561 4.576692 2.849952 0.000000 10 H 3.417949 5.329345 4.694923 2.487573 0.000000 11 H 2.158325 4.694924 5.329344 4.314297 2.482309 12 H 1.087956 2.849953 4.576692 5.005477 4.314297 13 H 3.246421 1.105713 2.880379 5.065944 5.994635 14 H 4.283955 2.880379 1.105713 3.441355 5.392738 15 S 3.729914 1.803686 1.803685 4.269735 5.572878 16 O 5.032508 2.696971 2.696969 5.446753 6.971441 17 O 3.857735 2.692246 2.692248 4.381355 5.330387 18 H 2.760097 1.101317 3.602295 5.469080 5.873344 19 H 4.539906 3.602295 1.101317 2.632016 4.806070 11 12 13 14 15 11 H 0.000000 12 H 2.487572 0.000000 13 H 5.392739 3.441356 0.000000 14 H 5.994635 5.065945 2.761149 0.000000 15 S 5.572878 4.269735 2.443947 2.443947 0.000000 16 O 6.971442 5.446756 2.885991 2.885988 1.441744 17 O 5.330385 4.381351 3.624919 3.624920 1.445614 18 H 4.806071 2.632017 1.744364 3.964970 2.480616 19 H 5.873343 5.469079 3.964971 1.744364 2.480616 16 17 18 19 16 O 0.000000 17 O 2.458082 0.000000 18 H 3.192424 3.005928 0.000000 19 H 3.192420 3.005933 4.591634 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763108 0.7491866 0.6784556 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8737881501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.chk" B after Tr= -0.000256 0.000000 0.000566 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824734851321E-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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001139007 0.000096919 0.004012448 2 6 0.001138995 -0.000096944 0.004012455 3 6 -0.000008137 -0.000101441 0.000275268 4 6 -0.001466231 0.000027490 -0.003212697 5 6 -0.001466217 -0.000027465 -0.003212708 6 6 -0.000008104 0.000101440 0.000275253 7 6 0.000354609 0.002247252 0.004610796 8 6 0.000354606 -0.002247270 0.004610828 9 1 -0.000020891 -0.000006597 -0.000027872 10 1 -0.000229425 0.000011558 -0.000522750 11 1 -0.000229423 -0.000011555 -0.000522752 12 1 -0.000020886 0.000006597 -0.000027875 13 1 -0.000141013 0.000766438 0.000489892 14 1 -0.000141012 -0.000766443 0.000489897 15 16 0.001865502 0.000000018 -0.004557806 16 8 -0.000217553 0.000000089 -0.005856727 17 8 -0.000844853 -0.000000090 -0.002623215 18 1 -0.000029487 -0.000069491 0.000893778 19 1 -0.000029488 0.000069494 0.000893785 ------------------------------------------------------------------- Cartesian Forces: Max 0.005856727 RMS 0.001791578 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 = 0.006346962 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 = 5.85983 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689058 0.712804 -0.523992 2 6 0 -0.689058 -0.712806 -0.523990 3 6 0 -1.817857 -1.415058 -0.116026 4 6 0 -2.923587 -0.697893 0.367213 5 6 0 -2.923588 0.697890 0.367212 6 6 0 -1.817859 1.415055 -0.116029 7 6 0 0.682825 1.286497 -0.687808 8 6 0 0.682826 -1.286498 -0.687804 9 1 0 -1.826501 -2.502973 -0.117234 10 1 0 -3.781972 -1.240993 0.761449 11 1 0 -3.781973 1.240990 0.761447 12 1 0 -1.826504 2.502971 -0.117238 13 1 0 0.978457 1.403818 -1.746483 14 1 0 0.978459 -1.403822 -1.746479 15 16 0 1.625249 0.000001 0.148557 16 8 0 3.010176 -0.000001 -0.251530 17 8 0 1.348619 0.000005 1.567448 18 1 0 0.791617 2.295496 -0.258561 19 1 0 0.791619 -2.295496 -0.258555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425610 0.000000 3 C 2.443035 1.390604 0.000000 4 C 2.788805 2.405740 1.403739 0.000000 5 C 2.405741 2.788804 2.433250 1.395783 0.000000 6 C 1.390604 2.443035 2.830113 2.433250 1.403739 7 C 1.496002 2.430249 3.725419 4.249362 3.803385 8 C 2.430249 1.496002 2.568438 3.803384 4.249362 9 H 3.435179 2.159613 1.087951 2.167165 3.418159 10 H 3.877602 3.390789 2.158241 1.089589 2.156737 11 H 3.390789 3.877601 3.417937 2.156736 1.089589 12 H 2.159613 3.435178 3.918038 3.418159 2.167165 13 H 2.180045 2.958918 4.292299 4.910280 4.493551 14 H 2.958918 2.180044 3.236957 4.493550 4.910280 15 S 2.513251 2.513251 3.731940 4.607253 4.607253 16 O 3.777123 3.777122 5.032956 6.006616 6.006616 17 O 3.005716 3.005718 3.855264 4.492146 4.492144 18 H 2.183521 3.363440 4.538489 4.811934 4.092271 19 H 3.363440 2.183521 2.757689 4.092270 4.811933 6 7 8 9 10 6 C 0.000000 7 C 2.568439 0.000000 8 C 3.725418 2.572995 0.000000 9 H 3.918038 4.580650 2.846416 0.000000 10 H 3.417938 5.331319 4.694339 2.487679 0.000000 11 H 2.158241 4.694340 5.331318 4.314303 2.481983 12 H 1.087951 2.846417 4.580650 5.005944 4.314303 13 H 3.236957 1.105421 2.906201 5.077919 5.995534 14 H 4.292299 2.906200 1.105421 3.424963 5.383114 15 S 3.731940 1.800761 1.800761 4.272014 5.581553 16 O 5.032958 2.694806 2.694803 5.447600 6.978499 17 O 3.855261 2.680396 2.680398 4.380005 5.339726 18 H 2.757690 1.101893 3.609261 5.468073 5.870680 19 H 4.538488 3.609262 1.101893 2.630127 4.803136 11 12 13 14 15 11 H 0.000000 12 H 2.487678 0.000000 13 H 5.383114 3.424964 0.000000 14 H 5.995534 5.077920 2.807640 0.000000 15 S 5.581553 4.272014 2.445449 2.445448 0.000000 16 O 6.978500 5.447602 2.886776 2.886773 1.441558 17 O 5.339724 4.380001 3.617990 3.617991 1.445606 18 H 4.803137 2.630128 1.744681 3.991712 2.475881 19 H 5.870679 5.468073 3.991712 1.744680 2.475881 16 17 18 19 16 O 0.000000 17 O 2.463625 0.000000 18 H 3.192391 2.985605 0.000000 19 H 3.192388 2.985609 4.590992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842338 0.7495386 0.6772138 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9289942511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.834029111265E-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 0.000780180 0.000072891 0.003446636 2 6 0.000780173 -0.000072911 0.003446649 3 6 -0.000192565 -0.000035172 0.000335391 4 6 -0.001620337 0.000018009 -0.003076956 5 6 -0.001620326 -0.000017985 -0.003076966 6 6 -0.000192540 0.000035173 0.000335377 7 6 0.000165101 0.001769153 0.003942821 8 6 0.000165103 -0.001769170 0.003942851 9 1 -0.000023130 -0.000002150 0.000008475 10 1 -0.000230076 0.000010397 -0.000502853 11 1 -0.000230075 -0.000010394 -0.000502855 12 1 -0.000023125 0.000002151 0.000008473 13 1 -0.000132118 0.000609657 0.000427260 14 1 -0.000132118 -0.000609661 0.000427266 15 16 0.002233295 0.000000006 -0.003384825 16 8 -0.000040514 0.000000087 -0.005432924 17 8 0.000380819 -0.000000083 -0.001804820 18 1 -0.000033873 -0.000071383 0.000730498 19 1 -0.000033873 0.000071385 0.000730503 ------------------------------------------------------------------- Cartesian Forces: Max 0.005432924 RMS 0.001562067 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 = 0.006618477 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.10381 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686989 0.712950 -0.513650 2 6 0 -0.686988 -0.712952 -0.513649 3 6 0 -1.818715 -1.415169 -0.114936 4 6 0 -2.929018 -0.697795 0.357511 5 6 0 -2.929018 0.697792 0.357510 6 6 0 -1.818717 1.415167 -0.114939 7 6 0 0.683076 1.291339 -0.675893 8 6 0 0.683077 -1.291340 -0.675889 9 1 0 -1.827483 -2.503088 -0.116445 10 1 0 -3.791435 -1.240889 0.742868 11 1 0 -3.791436 1.240886 0.742867 12 1 0 -1.827486 2.503085 -0.116449 13 1 0 0.974208 1.424767 -1.733646 14 1 0 0.974210 -1.424771 -1.733642 15 16 0 1.628052 0.000001 0.145069 16 8 0 3.010211 -0.000001 -0.264174 17 8 0 1.350938 0.000005 1.563902 18 1 0 0.790419 2.294816 -0.232300 19 1 0 0.790421 -2.294816 -0.232293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425902 0.000000 3 C 2.443086 1.390283 0.000000 4 C 2.788516 2.405379 1.403782 0.000000 5 C 2.405379 2.788515 2.433225 1.395588 0.000000 6 C 1.390283 2.443086 2.830336 2.433226 1.403782 7 C 1.495972 2.433224 3.728112 4.251094 3.803609 8 C 2.433224 1.495972 2.566898 3.803609 4.251093 9 H 3.435317 2.159418 1.087955 2.167278 3.418135 10 H 3.877359 3.390449 2.158199 1.089593 2.156559 11 H 3.390449 3.877359 3.417906 2.156559 1.089593 12 H 2.159418 3.435316 3.918265 3.418135 2.167278 13 H 2.180515 2.969479 4.299521 4.910538 4.487383 14 H 2.969480 2.180515 3.228115 4.487382 4.910538 15 S 2.510303 2.510303 3.735039 4.615077 4.615077 16 O 3.773569 3.773568 5.034233 6.012308 6.012309 17 O 2.996274 2.996275 3.855894 4.501147 4.501146 18 H 2.182703 3.362820 4.537108 4.810178 4.090547 19 H 3.362820 2.182703 2.755929 4.090546 4.810177 6 7 8 9 10 6 C 0.000000 7 C 2.566898 0.000000 8 C 3.728111 2.582679 0.000000 9 H 3.918265 4.584055 2.843276 0.000000 10 H 3.417906 5.333508 4.694323 2.487704 0.000000 11 H 2.158199 4.694324 5.333507 4.314263 2.481775 12 H 1.087955 2.843277 4.584055 5.006173 4.314263 13 H 3.228116 1.105171 2.929308 5.088502 5.995848 14 H 4.299521 2.929308 1.105171 3.409923 5.373852 15 S 3.735039 1.798475 1.798475 4.274876 5.591781 16 O 5.034234 2.693071 2.693069 5.448904 6.986868 17 O 3.855891 2.670255 2.670257 4.380799 5.353308 18 H 2.755929 1.102390 3.615081 5.466875 5.869033 19 H 4.537107 3.615081 1.102390 2.628730 4.801573 11 12 13 14 15 11 H 0.000000 12 H 2.487704 0.000000 13 H 5.373852 3.409924 0.000000 14 H 5.995848 5.088503 2.849538 0.000000 15 S 5.591780 4.274876 2.446843 2.446843 0.000000 16 O 6.986869 5.448906 2.886974 2.886972 1.441473 17 O 5.353306 4.380795 3.611883 3.611884 1.445641 18 H 4.801574 2.628730 1.744937 4.015362 2.471885 19 H 5.869032 5.466874 4.015362 1.744937 2.471885 16 17 18 19 16 O 0.000000 17 O 2.468816 0.000000 18 H 3.192911 2.967605 0.000000 19 H 3.192908 2.967609 4.589632 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3918890 0.7493133 0.6756508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9470444548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.842181172141E-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=1.15D-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 0.000492359 0.000054969 0.002996441 2 6 0.000492355 -0.000054985 0.002996448 3 6 -0.000348548 0.000008121 0.000342769 4 6 -0.001710840 0.000010868 -0.002943649 5 6 -0.001710830 -0.000010847 -0.002943656 6 6 -0.000348529 -0.000008116 0.000342752 7 6 0.000031590 0.001345112 0.003401817 8 6 0.000031594 -0.001345127 0.003401843 9 1 -0.000028312 0.000000918 0.000029611 10 1 -0.000225170 0.000009587 -0.000480547 11 1 -0.000225169 -0.000009584 -0.000480548 12 1 -0.000028308 -0.000000918 0.000029608 13 1 -0.000121875 0.000476916 0.000368841 14 1 -0.000121875 -0.000476921 0.000368846 15 16 0.002376379 -0.000000004 -0.002471644 16 8 0.000028949 0.000000083 -0.005013061 17 8 0.001480987 -0.000000074 -0.001140420 18 1 -0.000032378 -0.000068467 0.000597271 19 1 -0.000032378 0.000068470 0.000597276 ------------------------------------------------------------------- Cartesian Forces: Max 0.005013061 RMS 0.001397406 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 = 0.006471723 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24395 NET REACTION COORDINATE UP TO THIS POINT = 6.34776 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685583 0.713059 -0.503565 2 6 0 -0.685583 -0.713061 -0.503563 3 6 0 -1.820159 -1.415181 -0.113774 4 6 0 -2.935287 -0.697706 0.347184 5 6 0 -2.935287 0.697704 0.347183 6 6 0 -1.820161 1.415179 -0.113776 7 6 0 0.682949 1.295394 -0.664381 8 6 0 0.682950 -1.295394 -0.664377 9 1 0 -1.828815 -2.503112 -0.114957 10 1 0 -3.801795 -1.240837 0.723198 11 1 0 -3.801796 1.240834 0.723196 12 1 0 -1.828818 2.503110 -0.114962 13 1 0 0.969768 1.443018 -1.721230 14 1 0 0.969770 -1.443022 -1.721225 15 16 0 1.631264 0.000001 0.142268 16 8 0 3.010352 -0.000001 -0.277180 17 8 0 1.356224 0.000005 1.561553 18 1 0 0.789154 2.293836 -0.208286 19 1 0 0.789156 -2.293836 -0.208280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426120 0.000000 3 C 2.443073 1.390026 0.000000 4 C 2.788404 2.405239 1.403838 0.000000 5 C 2.405239 2.788404 2.433161 1.395410 0.000000 6 C 1.390026 2.443073 2.830361 2.433162 1.403838 7 C 1.495946 2.435699 3.730407 4.252921 3.804225 8 C 2.435699 1.495946 2.565749 3.804224 4.252921 9 H 3.435368 2.159231 1.087966 2.167336 3.418052 10 H 3.877297 3.390320 2.158193 1.089594 2.156424 11 H 3.390320 3.877297 3.417868 2.156424 1.089594 12 H 2.159231 3.435368 3.918301 3.418052 2.167336 13 H 2.180765 2.978519 4.305452 4.910244 4.481438 14 H 2.978519 2.180765 3.219997 4.481438 4.910244 15 S 2.508652 2.508653 3.739068 4.624087 4.624086 16 O 3.770894 3.770894 5.036197 6.018907 6.018908 17 O 2.990341 2.990342 3.859907 4.514262 4.514260 18 H 2.181948 3.362063 4.535886 4.809296 4.089945 19 H 3.362063 2.181948 2.754903 4.089944 4.809295 6 7 8 9 10 6 C 0.000000 7 C 2.565749 0.000000 8 C 3.730406 2.590788 0.000000 9 H 3.918301 4.586880 2.840670 0.000000 10 H 3.417868 5.335801 4.694814 2.487668 0.000000 11 H 2.158193 4.694814 5.335800 4.314197 2.481672 12 H 1.087966 2.840671 4.586880 5.006222 4.314197 13 H 3.219998 1.104983 2.949255 5.097463 5.995509 14 H 4.305452 2.949255 1.104983 3.396464 5.365065 15 S 3.739067 1.796671 1.796671 4.278305 5.603150 16 O 5.036198 2.691612 2.691610 5.450635 6.996126 17 O 3.859905 2.661976 2.661978 4.384148 5.371004 18 H 2.754903 1.102810 3.619651 5.465637 5.868423 19 H 4.535885 3.619651 1.102810 2.627980 4.801384 11 12 13 14 15 11 H 0.000000 12 H 2.487668 0.000000 13 H 5.365065 3.396465 0.000000 14 H 5.995509 5.097463 2.886040 0.000000 15 S 5.603150 4.278304 2.447958 2.447958 0.000000 16 O 6.996126 5.450637 2.886445 2.886442 1.441464 17 O 5.371003 4.384145 3.606702 3.606703 1.445689 18 H 4.801385 2.627980 1.745139 4.035556 2.468545 19 H 5.868422 5.465636 4.035556 1.745139 2.468546 16 17 18 19 16 O 0.000000 17 O 2.473273 0.000000 18 H 3.193768 2.952213 0.000000 19 H 3.193765 2.952216 4.587671 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3991903 0.7485504 0.6738222 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9309260625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.chk" B after Tr= -0.000377 0.000000 0.000410 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849499573600E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.47D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000271533 0.000040978 0.002646930 2 6 0.000271531 -0.000040992 0.002646943 3 6 -0.000472249 0.000033174 0.000313348 4 6 -0.001744867 0.000005194 -0.002814914 5 6 -0.001744861 -0.000005175 -0.002814921 6 6 -0.000472234 -0.000033170 0.000313333 7 6 -0.000067996 0.001004984 0.002976043 8 6 -0.000067990 -0.001004998 0.002976066 9 1 -0.000034853 0.000002910 0.000038194 10 1 -0.000216803 0.000009054 -0.000457576 11 1 -0.000216802 -0.000009051 -0.000457577 12 1 -0.000034850 -0.000002909 0.000038191 13 1 -0.000112021 0.000371593 0.000317252 14 1 -0.000112022 -0.000371597 0.000317256 15 16 0.002392949 -0.000000003 -0.001765712 16 8 0.000032049 0.000000075 -0.004638617 17 8 0.002389071 -0.000000068 -0.000620640 18 1 -0.000029793 -0.000061582 0.000493198 19 1 -0.000029793 0.000061584 0.000493202 ------------------------------------------------------------------- Cartesian Forces: Max 0.004638617 RMS 0.001287313 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 = 0.005934284 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 6.59173 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684791 0.713133 -0.493814 2 6 0 -0.684791 -0.713135 -0.493813 3 6 0 -1.822136 -1.415129 -0.112676 4 6 0 -2.942139 -0.697628 0.336465 5 6 0 -2.942140 0.697625 0.336464 6 6 0 -1.822137 1.415126 -0.112678 7 6 0 0.682484 1.298677 -0.653362 8 6 0 0.682485 -1.298678 -0.653358 9 1 0 -1.830552 -2.503076 -0.113165 10 1 0 -3.812685 -1.240824 0.702929 11 1 0 -3.812686 1.240821 0.702927 12 1 0 -1.830554 2.503074 -0.113169 13 1 0 0.965234 1.458554 -1.709399 14 1 0 0.965235 -1.458558 -1.709395 15 16 0 1.634716 0.000001 0.140124 16 8 0 3.010466 -0.000001 -0.290301 17 8 0 1.364293 0.000005 1.560337 18 1 0 0.787863 2.292657 -0.186612 19 1 0 0.787864 -2.292656 -0.186605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426268 0.000000 3 C 2.443014 1.389825 0.000000 4 C 2.788410 2.405249 1.403903 0.000000 5 C 2.405249 2.788410 2.433077 1.395253 0.000000 6 C 1.389825 2.443014 2.830255 2.433077 1.403903 7 C 1.495914 2.437680 3.732318 4.254748 3.805117 8 C 2.437680 1.495914 2.564961 3.805116 4.254748 9 H 3.435355 2.159063 1.087980 2.167357 3.417935 10 H 3.877352 3.390334 2.158212 1.089590 2.156323 11 H 3.390335 3.877352 3.417831 2.156323 1.089590 12 H 2.159063 3.435355 3.918212 3.417935 2.167357 13 H 2.180798 2.986045 4.310105 4.909404 4.475728 14 H 2.986045 2.180798 3.212606 4.475727 4.909404 15 S 2.508097 2.508097 3.743838 4.633880 4.633879 16 O 3.768939 3.768938 5.038668 6.026029 6.026029 17 O 2.987781 2.987782 3.867157 4.530995 4.530993 18 H 2.181279 3.361229 4.534890 4.809192 4.090312 19 H 3.361229 2.181279 2.754564 4.090311 4.809191 6 7 8 9 10 6 C 0.000000 7 C 2.564961 0.000000 8 C 3.732318 2.597355 0.000000 9 H 3.918212 4.589171 2.838616 0.000000 10 H 3.417831 5.338083 4.695680 2.487597 0.000000 11 H 2.158212 4.695681 5.338082 4.314119 2.481645 12 H 1.087980 2.838616 4.589170 5.006150 4.314119 13 H 3.212606 1.104864 2.966058 5.104792 5.994537 14 H 4.310106 2.966058 1.104864 3.384582 5.356793 15 S 3.743838 1.795251 1.795250 4.282246 5.615209 16 O 5.038669 2.690330 2.690328 5.452725 7.005821 17 O 3.867155 2.655537 2.655538 4.390109 5.392208 18 H 2.754564 1.103157 3.623070 5.464480 5.868714 19 H 4.534890 3.623070 1.103157 2.627884 4.802362 11 12 13 14 15 11 H 0.000000 12 H 2.487597 0.000000 13 H 5.356794 3.384583 0.000000 14 H 5.994537 5.104792 2.917112 0.000000 15 S 5.615209 4.282246 2.448739 2.448738 0.000000 16 O 7.005822 5.452727 2.885168 2.885166 1.441510 17 O 5.392206 4.390105 3.602471 3.602472 1.445730 18 H 4.802362 2.627885 1.745299 4.052399 2.465803 19 H 5.868713 5.464479 4.052400 1.745299 2.465804 16 17 18 19 16 O 0.000000 17 O 2.476842 0.000000 18 H 3.194839 2.939448 0.000000 19 H 3.194836 2.939451 4.585313 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060337 0.7473373 0.6718019 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8856459551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.856240192768E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.67D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108717 0.000029930 0.002377973 2 6 0.000108716 -0.000029941 0.002377982 3 6 -0.000563762 0.000045791 0.000262691 4 6 -0.001736526 0.000000920 -0.002692563 5 6 -0.001736521 -0.000000905 -0.002692569 6 6 -0.000563750 -0.000045787 0.000262674 7 6 -0.000141593 0.000749106 0.002653492 8 6 -0.000141588 -0.000749119 0.002653510 9 1 -0.000041273 0.000004033 0.000038328 10 1 -0.000206791 0.000008594 -0.000434899 11 1 -0.000206790 -0.000008592 -0.000434900 12 1 -0.000041270 -0.000004033 0.000038325 13 1 -0.000103169 0.000292409 0.000275103 14 1 -0.000103169 -0.000292412 0.000275106 15 16 0.002344140 -0.000000004 -0.001228869 16 8 -0.000002192 0.000000068 -0.004327488 17 8 0.003082382 -0.000000060 -0.000234552 18 1 -0.000027781 -0.000053540 0.000415326 19 1 -0.000027781 0.000053541 0.000415330 ------------------------------------------------------------------- Cartesian Forces: Max 0.004327488 RMS 0.001216429 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 = 0.005224315 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 6.83578 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684515 0.713176 -0.484435 2 6 0 -0.684514 -0.713178 -0.484433 3 6 0 -1.824549 -1.415038 -0.111740 4 6 0 -2.949324 -0.697560 0.325567 5 6 0 -2.949324 0.697558 0.325566 6 6 0 -1.824551 1.415036 -0.111743 7 6 0 0.681738 1.301294 -0.642827 8 6 0 0.681739 -1.301295 -0.642822 9 1 0 -1.832684 -2.503003 -0.111385 10 1 0 -3.823771 -1.240835 0.682484 11 1 0 -3.823772 1.240833 0.682482 12 1 0 -1.832686 2.503001 -0.111390 13 1 0 0.960691 1.471695 -1.698170 14 1 0 0.960693 -1.471699 -1.698166 15 16 0 1.638276 0.000001 0.138560 16 8 0 3.010458 -0.000001 -0.303380 17 8 0 1.374693 0.000005 1.560082 18 1 0 0.786546 2.291364 -0.167045 19 1 0 0.786548 -2.291364 -0.167038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426354 0.000000 3 C 2.442924 1.389672 0.000000 4 C 2.788483 2.405349 1.403969 0.000000 5 C 2.405349 2.788483 2.432985 1.395118 0.000000 6 C 1.389672 2.442923 2.830074 2.432985 1.403969 7 C 1.495867 2.439228 3.733898 4.256503 3.806165 8 C 2.439228 1.495867 2.564463 3.806165 4.256502 9 H 3.435297 2.158919 1.087995 2.167356 3.417806 10 H 3.877472 3.390435 2.158246 1.089585 2.156250 11 H 3.390435 3.877471 3.417796 2.156250 1.089585 12 H 2.158919 3.435297 3.918047 3.417806 2.167356 13 H 2.180644 2.992245 4.313648 4.908095 4.470237 14 H 2.992245 2.180644 3.205859 4.470237 4.908095 15 S 2.508406 2.508406 3.749153 4.644097 4.644097 16 O 3.767523 3.767522 5.041464 6.033338 6.033338 17 O 2.988144 2.988145 3.877176 4.550577 4.550576 18 H 2.180696 3.360361 4.534126 4.809684 4.091407 19 H 3.360361 2.180696 2.754784 4.091406 4.809683 6 7 8 9 10 6 C 0.000000 7 C 2.564463 0.000000 8 C 3.733897 2.602590 0.000000 9 H 3.918047 4.591016 2.837049 0.000000 10 H 3.417796 5.340270 4.696777 2.487513 0.000000 11 H 2.158246 4.696777 5.340269 4.314042 2.481668 12 H 1.087995 2.837050 4.591015 5.006003 4.314042 13 H 3.205859 1.104808 2.980109 5.110681 5.993030 14 H 4.313648 2.980109 1.104809 3.374080 5.349008 15 S 3.749153 1.794128 1.794128 4.286615 5.627565 16 O 5.041464 2.689150 2.689149 5.455081 7.015574 17 O 3.877174 2.650726 2.650727 4.398422 5.416077 18 H 2.754784 1.103445 3.625541 5.463462 5.869681 19 H 4.534125 3.625542 1.103445 2.628357 4.804200 11 12 13 14 15 11 H 0.000000 12 H 2.487513 0.000000 13 H 5.349008 3.374081 0.000000 14 H 5.993030 5.110681 2.943394 0.000000 15 S 5.627565 4.286614 2.449200 2.449200 0.000000 16 O 7.015575 5.455082 2.883205 2.883203 1.441594 17 O 5.416076 4.398419 3.599094 3.599095 1.445753 18 H 4.804200 2.628358 1.745431 4.066362 2.463571 19 H 5.869680 5.463461 4.066362 1.745430 2.463571 16 17 18 19 16 O 0.000000 17 O 2.479560 0.000000 18 H 3.196048 2.929030 0.000000 19 H 3.196046 2.929032 4.582728 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123736 0.7457845 0.6696629 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8175899249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.862585258991E-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 -0.000007428 0.000021231 0.002169341 2 6 -0.000007429 -0.000021240 0.002169350 3 6 -0.000626610 0.000051131 0.000203661 4 6 -0.001700055 -0.000002213 -0.002578058 5 6 -0.001700051 0.000002226 -0.002578063 6 6 -0.000626602 -0.000051128 0.000203644 7 6 -0.000193916 0.000564974 0.002416529 8 6 -0.000193911 -0.000564984 0.002416543 9 1 -0.000046661 0.000004540 0.000033803 10 1 -0.000196299 0.000008093 -0.000413180 11 1 -0.000196298 -0.000008092 -0.000413181 12 1 -0.000046659 -0.000004540 0.000033800 13 1 -0.000095440 0.000235261 0.000243165 14 1 -0.000095441 -0.000235263 0.000243168 15 16 0.002265606 -0.000000005 -0.000827988 16 8 -0.000055239 0.000000059 -0.004078566 17 8 0.003575781 -0.000000052 0.000038099 18 1 -0.000026675 -0.000046553 0.000358965 19 1 -0.000026675 0.000046554 0.000358968 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078566 RMS 0.001169289 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 = 0.004583533 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 7.07991 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684644 0.713192 -0.475420 2 6 0 -0.684643 -0.713194 -0.475419 3 6 0 -1.827296 -1.414927 -0.111017 4 6 0 -2.956645 -0.697504 0.314636 5 6 0 -2.956646 0.697502 0.314635 6 6 0 -1.827297 1.414925 -0.111020 7 6 0 0.680774 1.303388 -0.632693 8 6 0 0.680775 -1.303389 -0.632689 9 1 0 -1.835158 -2.502908 -0.109817 10 1 0 -3.834814 -1.240862 0.662144 11 1 0 -3.834815 1.240859 0.662143 12 1 0 -1.835160 2.502906 -0.109821 13 1 0 0.956208 1.482933 -1.687443 14 1 0 0.956210 -1.482937 -1.687438 15 16 0 1.641861 0.000001 0.137474 16 8 0 3.010272 0.000000 -0.316353 17 8 0 1.386900 0.000004 1.560571 18 1 0 0.785190 2.290008 -0.149165 19 1 0 0.785191 -2.290008 -0.149158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426387 0.000000 3 C 2.442813 1.389559 0.000000 4 C 2.788592 2.405499 1.404032 0.000000 5 C 2.405499 2.788592 2.432893 1.395006 0.000000 6 C 1.389559 2.442813 2.829853 2.432893 1.404032 7 C 1.495804 2.440431 3.735211 4.258147 3.807276 8 C 2.440431 1.495804 2.564176 3.807275 4.258147 9 H 3.435208 2.158802 1.088010 2.167343 3.417677 10 H 3.877622 3.390584 2.158288 1.089578 2.156199 11 H 3.390584 3.877622 3.417764 2.156199 1.089578 12 H 2.158802 3.435207 3.917841 3.417677 2.167343 13 H 2.180342 2.997394 4.316319 4.906429 4.464935 14 H 2.997394 2.180342 3.199630 4.464934 4.906429 15 S 2.509364 2.509364 3.754840 4.654478 4.654477 16 O 3.766477 3.766476 5.044427 6.040592 6.040593 17 O 2.990852 2.990853 3.889383 4.572227 4.572226 18 H 2.180184 3.359476 4.533551 4.810579 4.092984 19 H 3.359475 2.180184 2.755415 4.092984 4.810578 6 7 8 9 10 6 C 0.000000 7 C 2.564177 0.000000 8 C 3.735211 2.606778 0.000000 9 H 3.917841 4.592516 2.835870 0.000000 10 H 3.417764 5.342317 4.697983 2.487431 0.000000 11 H 2.158288 4.697984 5.342316 4.313971 2.481721 12 H 1.088010 2.835870 4.592516 5.005814 4.313971 13 H 3.199630 1.104807 2.991983 5.115423 5.991119 14 H 4.316319 2.991983 1.104807 3.364664 5.341633 15 S 3.754839 1.793228 1.793228 4.291313 5.639946 16 O 5.044427 2.688021 2.688019 5.457599 7.025126 17 O 3.889381 2.647231 2.647232 4.408676 5.441803 18 H 2.755415 1.103685 3.627286 5.462583 5.871090 19 H 4.533550 3.627286 1.103685 2.629278 4.806597 11 12 13 14 15 11 H 0.000000 12 H 2.487430 0.000000 13 H 5.341634 3.364665 0.000000 14 H 5.991119 5.115424 2.965870 0.000000 15 S 5.639946 4.291313 2.449394 2.449394 0.000000 16 O 7.025126 5.457600 2.880652 2.880651 1.441703 17 O 5.441802 4.408673 3.596411 3.596411 1.445756 18 H 4.806597 2.629279 1.745542 4.078069 2.461744 19 H 5.871089 5.462583 4.078070 1.745542 2.461744 16 17 18 19 16 O 0.000000 17 O 2.481568 0.000000 18 H 3.197355 2.920509 0.000000 19 H 3.197354 2.920511 4.580016 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182264 0.7439962 0.6674631 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7330354631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.868648317018E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.19D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088235 0.000014495 0.002004299 2 6 -0.000088235 -0.000014502 0.002004307 3 6 -0.000665941 0.000052788 0.000144826 4 6 -0.001646536 -0.000004479 -0.002472056 5 6 -0.001646533 0.000004488 -0.002472062 6 6 -0.000665935 -0.000052785 0.000144810 7 6 -0.000229458 0.000436416 0.002245160 8 6 -0.000229455 -0.000436424 0.002245171 9 1 -0.000050677 0.000004684 0.000027307 10 1 -0.000185860 0.000007556 -0.000392875 11 1 -0.000185859 -0.000007555 -0.000392876 12 1 -0.000050675 -0.000004684 0.000027305 13 1 -0.000088707 0.000195181 0.000220287 14 1 -0.000088707 -0.000195183 0.000220289 15 16 0.002175763 -0.000000004 -0.000532827 16 8 -0.000116337 0.000000050 -0.003880849 17 8 0.003904058 -0.000000045 0.000221685 18 1 -0.000026336 -0.000041428 0.000319050 19 1 -0.000026336 0.000041429 0.000319052 ------------------------------------------------------------------- Cartesian Forces: Max 0.003904058 RMS 0.001134485 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004116929 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 7.32412 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685077 0.713187 -0.466735 2 6 0 -0.685077 -0.713189 -0.466733 3 6 0 -1.830283 -1.414806 -0.110519 4 6 0 -2.963975 -0.697458 0.303752 5 6 0 -2.963976 0.697456 0.303751 6 6 0 -1.830284 1.414803 -0.110522 7 6 0 0.679646 1.305097 -0.622851 8 6 0 0.679648 -1.305098 -0.622846 9 1 0 -1.837906 -2.502801 -0.108552 10 1 0 -3.845673 -1.240897 0.642054 11 1 0 -3.845674 1.240895 0.642052 12 1 0 -1.837908 2.502798 -0.108556 13 1 0 0.951824 1.492772 -1.677071 14 1 0 0.951826 -1.492776 -1.677066 15 16 0 1.645423 0.000001 0.136766 16 8 0 3.009874 0.000000 -0.329217 17 8 0 1.400445 0.000004 1.561600 18 1 0 0.783778 2.288610 -0.132512 19 1 0 0.783780 -2.288610 -0.132504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426376 0.000000 3 C 2.442691 1.389478 0.000000 4 C 2.788718 2.405675 1.404089 0.000000 5 C 2.405675 2.788717 2.432802 1.394914 0.000000 6 C 1.389478 2.442691 2.829609 2.432802 1.404090 7 C 1.495727 2.441377 3.736321 4.259671 3.808386 8 C 2.441377 1.495727 2.564033 3.808385 4.259671 9 H 3.435096 2.158707 1.088024 2.167323 3.417553 10 H 3.877786 3.390760 2.158335 1.089571 2.156166 11 H 3.390760 3.877786 3.417734 2.156166 1.089571 12 H 2.158707 3.435096 3.917612 3.417553 2.167323 13 H 2.179934 3.001771 4.318357 4.904513 4.459784 14 H 3.001771 2.179934 3.193787 4.459784 4.904514 15 S 2.510793 2.510793 3.760766 4.664857 4.664856 16 O 3.765663 3.765662 5.047437 6.047642 6.047642 17 O 2.995359 2.995360 3.903238 4.595302 4.595301 18 H 2.179725 3.358577 4.533110 4.811713 4.094845 19 H 3.358577 2.179725 2.756327 4.094845 4.811713 6 7 8 9 10 6 C 0.000000 7 C 2.564033 0.000000 8 C 3.736321 2.610195 0.000000 9 H 3.917612 4.593763 2.834972 0.000000 10 H 3.417735 5.344210 4.699215 2.487356 0.000000 11 H 2.158335 4.699215 5.344210 4.313907 2.481792 12 H 1.088024 2.834972 4.593762 5.005599 4.313907 13 H 3.193787 1.104845 3.002257 5.119321 5.988929 14 H 4.318358 3.002257 1.104845 3.356038 5.334581 15 S 3.760765 1.792489 1.792489 4.296251 5.652192 16 O 5.047438 2.686906 2.686904 5.460190 7.034324 17 O 3.903237 2.644738 2.644739 4.420447 5.468743 18 H 2.756328 1.103890 3.628500 5.461815 5.872750 19 H 4.533109 3.628500 1.103890 2.630530 4.809311 11 12 13 14 15 11 H 0.000000 12 H 2.487356 0.000000 13 H 5.334581 3.356039 0.000000 14 H 5.988929 5.119322 2.985549 0.000000 15 S 5.652192 4.296251 2.449378 2.449377 0.000000 16 O 7.034325 5.460191 2.877612 2.877611 1.441828 17 O 5.468742 4.420444 3.594246 3.594247 1.445741 18 H 4.809312 2.630530 1.745640 4.088126 2.460218 19 H 5.872749 5.461814 4.088126 1.745640 2.460218 16 17 18 19 16 O 0.000000 17 O 2.483033 0.000000 18 H 3.198740 2.913419 0.000000 19 H 3.198738 2.913421 4.577220 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236435 0.7420561 0.6652426 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6372038274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.874493738461E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.97D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143337 0.000009359 0.001870421 2 6 -0.000143337 -0.000009364 0.001870430 3 6 -0.000687037 0.000052800 0.000090852 4 6 -0.001583495 -0.000006144 -0.002374440 5 6 -0.001583494 0.000006151 -0.002374446 6 6 -0.000687033 -0.000052798 0.000090837 7 6 -0.000252407 0.000348394 0.002121187 8 6 -0.000252404 -0.000348400 0.002121195 9 1 -0.000053335 0.000004654 0.000020435 10 1 -0.000175678 0.000007032 -0.000374195 11 1 -0.000175678 -0.000007032 -0.000374196 12 1 -0.000053335 -0.000004654 0.000020433 13 1 -0.000082777 0.000167598 0.000204434 14 1 -0.000082778 -0.000167599 0.000204435 15 16 0.002083150 -0.000000004 -0.000317550 16 8 -0.000179761 0.000000043 -0.003721058 17 8 0.004105747 -0.000000039 0.000339019 18 1 -0.000026506 -0.000038049 0.000291103 19 1 -0.000026505 0.000038050 0.000291104 ------------------------------------------------------------------- Cartesian Forces: Max 0.004105747 RMS 0.001105259 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 = 0.003814755 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 7.56837 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685735 0.713165 -0.458334 2 6 0 -0.685734 -0.713167 -0.458332 3 6 0 -1.833435 -1.414677 -0.110238 4 6 0 -2.971236 -0.697421 0.292948 5 6 0 -2.971236 0.697418 0.292947 6 6 0 -1.833437 1.414675 -0.110241 7 6 0 0.678401 1.306534 -0.613192 8 6 0 0.678402 -1.306535 -0.613188 9 1 0 -1.840861 -2.502686 -0.107615 10 1 0 -3.856273 -1.240938 0.622263 11 1 0 -3.856274 1.240936 0.622261 12 1 0 -1.840863 2.502683 -0.107619 13 1 0 0.947562 1.501644 -1.666909 14 1 0 0.947563 -1.501648 -1.666904 15 16 0 1.648937 0.000001 0.136349 16 8 0 3.009250 0.000000 -0.341993 17 8 0 1.414958 0.000004 1.563001 18 1 0 0.782299 2.287173 -0.116682 19 1 0 0.782301 -2.287173 -0.116674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426332 0.000000 3 C 2.442560 1.389426 0.000000 4 C 2.788851 2.405865 1.404139 0.000000 5 C 2.405865 2.788851 2.432714 1.394839 0.000000 6 C 1.389426 2.442560 2.829353 2.432714 1.404139 7 C 1.495638 2.442137 3.737281 4.261076 3.809457 8 C 2.442137 1.495638 2.563977 3.809456 4.261076 9 H 3.434969 2.158633 1.088037 2.167298 3.417435 10 H 3.877953 3.390950 2.158383 1.089564 2.156146 11 H 3.390950 3.877953 3.417706 2.156146 1.089564 12 H 2.158633 3.434969 3.917369 3.417435 2.167298 13 H 2.179452 3.005611 4.319965 4.902438 4.454749 14 H 3.005612 2.179452 3.188217 4.454749 4.902438 15 S 2.512557 2.512557 3.766834 4.675139 4.675138 16 O 3.764977 3.764977 5.050408 6.054400 6.054400 17 O 3.001217 3.001218 3.918305 4.619321 4.619321 18 H 2.179301 3.357661 4.532748 4.812964 4.096846 19 H 3.357661 2.179301 2.757420 4.096846 4.812963 6 7 8 9 10 6 C 0.000000 7 C 2.563977 0.000000 8 C 3.737281 2.613068 0.000000 9 H 3.917369 4.594827 2.834266 0.000000 10 H 3.417706 5.345954 4.700417 2.487291 0.000000 11 H 2.158383 4.700417 5.345954 4.313851 2.481874 12 H 1.088037 2.834266 4.594827 5.005369 4.313851 13 H 3.188217 1.104914 3.011419 5.122631 5.986559 14 H 4.319966 3.011419 1.104914 3.347950 5.327767 15 S 3.766834 1.791865 1.791865 4.301354 5.664220 16 O 5.050409 2.685784 2.685783 5.462778 7.043091 17 O 3.918303 2.642981 2.642982 4.433370 5.496435 18 H 2.757421 1.104070 3.629332 5.461117 5.874518 19 H 4.532748 3.629332 1.104070 2.632016 4.812173 11 12 13 14 15 11 H 0.000000 12 H 2.487291 0.000000 13 H 5.327767 3.347951 0.000000 14 H 5.986559 5.122632 3.003292 0.000000 15 S 5.664219 4.301354 2.449203 2.449203 0.000000 16 O 7.043091 5.462779 2.874177 2.874176 1.441965 17 O 5.496434 4.433367 3.592450 3.592451 1.445712 18 H 4.812173 2.632016 1.745730 4.097032 2.458911 19 H 5.874517 5.461116 4.097032 1.745730 2.458911 16 17 18 19 16 O 0.000000 17 O 2.484103 0.000000 18 H 3.200193 2.907358 0.000000 19 H 3.200192 2.907360 4.574346 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286854 0.7400257 0.6630268 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5340449085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.880156341050E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000180149 0.000005503 0.001758987 2 6 -0.000180148 -0.000005506 0.001758992 3 6 -0.000694464 0.000052163 0.000043697 4 6 -0.001515763 -0.000007372 -0.002284575 5 6 -0.001515763 0.000007377 -0.002284581 6 6 -0.000694461 -0.000052161 0.000043682 7 6 -0.000266260 0.000288820 0.002030047 8 6 -0.000266257 -0.000288823 0.002030052 9 1 -0.000054818 0.000004553 0.000014005 10 1 -0.000165831 0.000006557 -0.000357138 11 1 -0.000165831 -0.000006557 -0.000357139 12 1 -0.000054818 -0.000004552 0.000014003 13 1 -0.000077493 0.000148839 0.000193598 14 1 -0.000077493 -0.000148840 0.000193600 15 16 0.001991368 -0.000000004 -0.000161425 16 8 -0.000242502 0.000000036 -0.003587584 17 8 0.004214571 -0.000000033 0.000408649 18 1 -0.000026944 -0.000036004 0.000271564 19 1 -0.000026944 0.000036005 0.000271565 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214571 RMS 0.001078186 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003630809 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 7.81264 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686556 0.713129 -0.450172 2 6 0 -0.686555 -0.713131 -0.450170 3 6 0 -1.836698 -1.414545 -0.110153 4 6 0 -2.978383 -0.697391 0.282234 5 6 0 -2.978383 0.697388 0.282232 6 6 0 -1.836699 1.414543 -0.110156 7 6 0 0.677069 1.307786 -0.603630 8 6 0 0.677070 -1.307787 -0.603625 9 1 0 -1.843966 -2.502565 -0.106993 10 1 0 -3.866583 -1.240982 0.602773 11 1 0 -3.866584 1.240980 0.602770 12 1 0 -1.843968 2.502563 -0.106998 13 1 0 0.943428 1.509882 -1.656836 14 1 0 0.943429 -1.509886 -1.656831 15 16 0 1.652392 0.000001 0.136152 16 8 0 3.008391 0.000000 -0.354710 17 8 0 1.430168 0.000004 1.564644 18 1 0 0.780746 2.285693 -0.101356 19 1 0 0.780748 -2.285692 -0.101349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426259 0.000000 3 C 2.442424 1.389396 0.000000 4 C 2.788988 2.406063 1.404181 0.000000 5 C 2.406063 2.788988 2.432627 1.394779 0.000000 6 C 1.389396 2.442424 2.829088 2.432627 1.404181 7 C 1.495539 2.442769 3.738132 4.262372 3.810468 8 C 2.442769 1.495539 2.563970 3.810468 4.262372 9 H 3.434830 2.158575 1.088049 2.167269 3.417324 10 H 3.878120 3.391149 2.158430 1.089558 2.156137 11 H 3.391149 3.878120 3.417676 2.156137 1.089558 12 H 2.158575 3.434830 3.917116 3.417324 2.167269 13 H 2.178922 3.009098 4.321296 4.900269 4.449802 14 H 3.009099 2.178922 3.182830 4.449801 4.900270 15 S 2.514558 2.514558 3.772977 4.685272 4.685271 16 O 3.764345 3.764345 5.053279 6.060817 6.060817 17 O 3.008081 3.008081 3.934248 4.643949 4.643948 18 H 2.178900 3.356723 4.532423 4.814248 4.098891 19 H 3.356722 2.178900 2.758623 4.098891 4.814247 6 7 8 9 10 6 C 0.000000 7 C 2.563970 0.000000 8 C 3.738131 2.615572 0.000000 9 H 3.917116 4.595763 2.833683 0.000000 10 H 3.417676 5.347560 4.701557 2.487235 0.000000 11 H 2.158430 4.701558 5.347559 4.313801 2.481962 12 H 1.088049 2.833684 4.595763 5.005128 4.313801 13 H 3.182831 1.105004 3.019844 5.125555 5.984086 14 H 4.321297 3.019844 1.105004 3.340207 5.321122 15 S 3.772976 1.791321 1.791321 4.306562 5.675989 16 O 5.053279 2.684646 2.684645 5.465305 7.051388 17 O 3.934247 2.641754 2.641754 4.447154 5.524565 18 H 2.758623 1.104233 3.629893 5.460454 5.876300 19 H 4.532422 3.629893 1.104233 2.633665 4.815069 11 12 13 14 15 11 H 0.000000 12 H 2.487235 0.000000 13 H 5.321122 3.340208 0.000000 14 H 5.984086 5.125555 3.019769 0.000000 15 S 5.675989 4.306561 2.448913 2.448913 0.000000 16 O 7.051388 5.465306 2.870427 2.870425 1.442109 17 O 5.524564 4.447151 3.590903 3.590903 1.445674 18 H 4.815070 2.633665 1.745813 4.105166 2.457756 19 H 5.876299 5.460454 4.105166 1.745813 2.457756 16 17 18 19 16 O 0.000000 17 O 2.484895 0.000000 18 H 3.201715 2.902013 0.000000 19 H 3.201714 2.902014 4.571385 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334083 0.7379482 0.6608318 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4264062405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.885654833260E-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 -0.000204113 0.000002633 0.001663983 2 6 -0.000204112 -0.000002635 0.001663989 3 6 -0.000691934 0.000051303 0.000003784 4 6 -0.001446301 -0.000008336 -0.002201565 5 6 -0.001446302 0.000008340 -0.002201572 6 6 -0.000691933 -0.000051302 0.000003769 7 6 -0.000273637 0.000248771 0.001960932 8 6 -0.000273634 -0.000248773 0.001960936 9 1 -0.000055349 0.000004438 0.000008353 10 1 -0.000156371 0.000006143 -0.000341604 11 1 -0.000156371 -0.000006143 -0.000341605 12 1 -0.000055349 -0.000004438 0.000008351 13 1 -0.000072725 0.000136122 0.000186182 14 1 -0.000072725 -0.000136123 0.000186183 15 16 0.001901921 -0.000000003 -0.000048630 16 8 -0.000303071 0.000000030 -0.003471560 17 8 0.004256996 -0.000000029 0.000444561 18 1 -0.000027495 -0.000034908 0.000257757 19 1 -0.000027494 0.000034909 0.000257758 ------------------------------------------------------------------- Cartesian Forces: Max 0.004256996 RMS 0.001051739 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003529156 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.05693 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687495 0.713082 -0.442209 2 6 0 -0.687494 -0.713084 -0.442208 3 6 0 -1.840028 -1.414410 -0.110243 4 6 0 -2.985392 -0.697367 0.271603 5 6 0 -2.985393 0.697365 0.271601 6 6 0 -1.840029 1.414408 -0.110246 7 6 0 0.675675 1.308916 -0.594098 8 6 0 0.675676 -1.308917 -0.594094 9 1 0 -1.847174 -2.502441 -0.106657 10 1 0 -3.876593 -1.241028 0.583559 11 1 0 -3.876594 1.241026 0.583557 12 1 0 -1.847176 2.502439 -0.106663 13 1 0 0.939422 1.517732 -1.646761 14 1 0 0.939423 -1.517736 -1.646756 15 16 0 1.655781 0.000001 0.136122 16 8 0 3.007293 0.000000 -0.367389 17 8 0 1.445881 0.000004 1.566433 18 1 0 0.779116 2.284163 -0.086303 19 1 0 0.779118 -2.284162 -0.086295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426165 0.000000 3 C 2.442285 1.389386 0.000000 4 C 2.789126 2.406264 1.404213 0.000000 5 C 2.406264 2.789126 2.432541 1.394732 0.000000 6 C 1.389386 2.442285 2.828818 2.432541 1.404214 7 C 1.495433 2.443314 3.738901 4.263569 3.811410 8 C 2.443314 1.495433 2.563983 3.811410 4.263569 9 H 3.434682 2.158530 1.088061 2.167237 3.417218 10 H 3.878285 3.391353 2.158476 1.089552 2.156136 11 H 3.391353 3.878285 3.417645 2.156136 1.089552 12 H 2.158530 3.434682 3.916857 3.417218 2.167237 13 H 2.178362 3.012364 4.322463 4.898055 4.444916 14 H 3.012365 2.178362 3.177562 4.444916 4.898055 15 S 2.516723 2.516723 3.779145 4.695228 4.695228 16 O 3.763713 3.763713 5.056006 6.066869 6.066869 17 O 3.015695 3.015696 3.950823 4.668950 4.668949 18 H 2.178512 3.355756 4.532100 4.815510 4.100921 19 H 3.355756 2.178512 2.759886 4.100920 4.815510 6 7 8 9 10 6 C 0.000000 7 C 2.563983 0.000000 8 C 3.738901 2.617833 0.000000 9 H 3.916857 4.596608 2.833173 0.000000 10 H 3.417645 5.349041 4.702619 2.487188 0.000000 11 H 2.158476 4.702620 5.349040 4.313756 2.482054 12 H 1.088061 2.833173 4.596608 5.004880 4.313756 13 H 3.177562 1.105108 3.027806 5.128238 5.981562 14 H 4.322463 3.027807 1.105108 3.332667 5.314591 15 S 3.779145 1.790834 1.790834 4.311827 5.687488 16 O 5.056007 2.683486 2.683486 5.467727 7.059202 17 O 3.950822 2.640902 2.640903 4.461577 5.552921 18 H 2.759886 1.104384 3.630258 5.459798 5.878037 19 H 4.532100 3.630258 1.104384 2.635426 4.817933 11 12 13 14 15 11 H 0.000000 12 H 2.487188 0.000000 13 H 5.314592 3.332668 0.000000 14 H 5.981562 5.128239 3.035468 0.000000 15 S 5.687488 4.311827 2.448540 2.448540 0.000000 16 O 7.059202 5.467728 2.866425 2.866424 1.442258 17 O 5.552920 4.461575 3.589514 3.589515 1.445630 18 H 4.817933 2.635426 1.745893 4.112803 2.456707 19 H 5.878036 5.459797 4.112803 1.745893 2.456707 16 17 18 19 16 O 0.000000 17 O 2.485493 0.000000 18 H 3.203308 2.897152 0.000000 19 H 3.203307 2.897154 4.568325 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378592 0.7358532 0.6586671 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3162965842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.890999613925E-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 -0.000219084 0.000000530 0.001581259 2 6 -0.000219083 -0.000000531 0.001581264 3 6 -0.000682257 0.000050385 -0.000029299 4 6 -0.001376971 -0.000009093 -0.002124479 5 6 -0.001376972 0.000009095 -0.002124486 6 6 -0.000682256 -0.000050384 -0.000029312 7 6 -0.000276480 0.000221841 0.001906162 8 6 -0.000276478 -0.000221841 0.001906164 9 1 -0.000055143 0.000004326 0.000003577 10 1 -0.000147316 0.000005794 -0.000327414 11 1 -0.000147316 -0.000005794 -0.000327415 12 1 -0.000055142 -0.000004325 0.000003575 13 1 -0.000068406 0.000127467 0.000181017 14 1 -0.000068406 -0.000127467 0.000181018 15 16 0.001815330 -0.000000002 0.000032673 16 8 -0.000360590 0.000000024 -0.003366765 17 8 0.004252646 -0.000000024 0.000456947 18 1 -0.000028038 -0.000034456 0.000247757 19 1 -0.000028038 0.000034457 0.000247758 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252646 RMS 0.001025340 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003483951 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.30122 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688520 0.713026 -0.434414 2 6 0 -0.688519 -0.713028 -0.434412 3 6 0 -1.843395 -1.414273 -0.110485 4 6 0 -2.992250 -0.697349 0.261046 5 6 0 -2.992251 0.697346 0.261045 6 6 0 -1.843396 1.414270 -0.110488 7 6 0 0.674236 1.309968 -0.584552 8 6 0 0.674237 -1.309969 -0.584547 9 1 0 -1.850448 -2.502315 -0.106573 10 1 0 -3.886305 -1.241075 0.564590 11 1 0 -3.886306 1.241073 0.564588 12 1 0 -1.850450 2.502312 -0.106579 13 1 0 0.935539 1.525365 -1.636618 14 1 0 0.935540 -1.525370 -1.636613 15 16 0 1.659104 0.000001 0.136220 16 8 0 3.005956 0.000000 -0.380049 17 8 0 1.461957 0.000004 1.568297 18 1 0 0.777410 2.282575 -0.071356 19 1 0 0.777412 -2.282575 -0.071349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426054 0.000000 3 C 2.442143 1.389392 0.000000 4 C 2.789264 2.406467 1.404238 0.000000 5 C 2.406467 2.789264 2.432455 1.394695 0.000000 6 C 1.389392 2.442143 2.828543 2.432456 1.404238 7 C 1.495321 2.443800 3.739611 4.264678 3.812278 8 C 2.443800 1.495321 2.563998 3.812278 4.264678 9 H 3.434526 2.158495 1.088072 2.167201 3.417117 10 H 3.878447 3.391559 2.158520 1.089547 2.156143 11 H 3.391559 3.878447 3.417612 2.156143 1.089547 12 H 2.158495 3.434526 3.916593 3.417117 2.167201 13 H 2.177787 3.015504 4.323543 4.895826 4.440075 14 H 3.015505 2.177787 3.172363 4.440075 4.895826 15 S 2.519001 2.519001 3.785304 4.704994 4.704994 16 O 3.763046 3.763046 5.058561 6.072544 6.072544 17 O 3.023872 3.023873 3.967850 4.694163 4.694163 18 H 2.178129 3.354758 4.531758 4.816719 4.102900 19 H 3.354757 2.178129 2.761179 4.102900 4.816718 6 7 8 9 10 6 C 0.000000 7 C 2.563998 0.000000 8 C 3.739611 2.619938 0.000000 9 H 3.916593 4.597390 2.832698 0.000000 10 H 3.417612 5.350410 4.703596 2.487147 0.000000 11 H 2.158520 4.703596 5.350410 4.313714 2.482148 12 H 1.088072 2.832699 4.597390 5.004627 4.313714 13 H 3.172364 1.105223 3.035499 5.130786 5.979021 14 H 4.323543 3.035499 1.105223 3.325232 5.308136 15 S 3.785304 1.790388 1.790388 4.317115 5.698713 16 O 5.058561 2.682305 2.682304 5.470012 7.066533 17 O 3.967849 2.640316 2.640317 4.476473 5.581363 18 H 2.761179 1.104527 3.630480 5.459125 5.879693 19 H 4.531758 3.630480 1.104527 2.637267 4.820726 11 12 13 14 15 11 H 0.000000 12 H 2.487147 0.000000 13 H 5.308137 3.325233 0.000000 14 H 5.979021 5.130786 3.050735 0.000000 15 S 5.698713 4.317114 2.448108 2.448108 0.000000 16 O 7.066533 5.470012 2.862225 2.862224 1.442410 17 O 5.581362 4.476471 3.588220 3.588220 1.445584 18 H 4.820726 2.637266 1.745971 4.120131 2.455731 19 H 5.879692 5.459125 4.120131 1.745971 2.455731 16 17 18 19 16 O 0.000000 17 O 2.485958 0.000000 18 H 3.204974 2.892611 0.000000 19 H 3.204973 2.892612 4.565150 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420758 0.7337607 0.6565387 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2051189917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.896196901383E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227775 -0.000000981 0.001507904 2 6 -0.000227774 0.000000981 0.001507909 3 6 -0.000667554 0.000049460 -0.000056294 4 6 -0.001308884 -0.000009689 -0.002052427 5 6 -0.001308885 0.000009690 -0.002052434 6 6 -0.000667555 -0.000049459 -0.000056307 7 6 -0.000276164 0.000203589 0.001860457 8 6 -0.000276162 -0.000203588 0.001860458 9 1 -0.000054383 0.000004221 -0.000000359 10 1 -0.000138674 0.000005504 -0.000314386 11 1 -0.000138674 -0.000005504 -0.000314387 12 1 -0.000054383 -0.000004221 -0.000000361 13 1 -0.000064478 0.000121475 0.000177297 14 1 -0.000064479 -0.000121475 0.000177298 15 16 0.001731789 -0.000000002 0.000091113 16 8 -0.000414615 0.000000020 -0.003268994 17 8 0.004215668 -0.000000021 0.000453083 18 1 -0.000028509 -0.000034437 0.000240214 19 1 -0.000028508 0.000034438 0.000240215 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215668 RMS 0.000998845 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003479478 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54552 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689608 0.712963 -0.426759 2 6 0 -0.689608 -0.712965 -0.426757 3 6 0 -1.846774 -1.414133 -0.110858 4 6 0 -2.998953 -0.697335 0.250553 5 6 0 -2.998953 0.697332 0.250552 6 6 0 -1.846775 1.414131 -0.110861 7 6 0 0.672764 1.310973 -0.574959 8 6 0 0.672765 -1.310974 -0.574954 9 1 0 -1.853758 -2.502186 -0.106706 10 1 0 -3.895727 -1.241123 0.545833 11 1 0 -3.895728 1.241120 0.545831 12 1 0 -1.853760 2.502184 -0.106711 13 1 0 0.931772 1.532901 -1.626362 14 1 0 0.931773 -1.532906 -1.626357 15 16 0 1.662358 0.000001 0.136414 16 8 0 3.004382 0.000000 -0.392698 17 8 0 1.478298 0.000004 1.570184 18 1 0 0.775632 2.280924 -0.056405 19 1 0 0.775634 -2.280923 -0.056397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425929 0.000000 3 C 2.442001 1.389411 0.000000 4 C 2.789402 2.406671 1.404255 0.000000 5 C 2.406671 2.789402 2.432369 1.394667 0.000000 6 C 1.389411 2.442001 2.828265 2.432369 1.404255 7 C 1.495205 2.444248 3.740277 4.265709 3.813074 8 C 2.444248 1.495205 2.564002 3.813073 4.265709 9 H 3.434365 2.158469 1.088083 2.167162 3.417019 10 H 3.878606 3.391767 2.158561 1.089541 2.156155 11 H 3.391767 3.878606 3.417576 2.156155 1.089541 12 H 2.158469 3.434365 3.916325 3.417019 2.167162 13 H 2.177204 3.018582 4.324590 4.893603 4.435265 14 H 3.018583 2.177204 3.167203 4.435265 4.893604 15 S 2.521354 2.521354 3.791429 4.714565 4.714565 16 O 3.762319 3.762319 5.060922 6.077835 6.077835 17 O 3.032476 3.032477 3.985197 4.719479 4.719478 18 H 2.177749 3.353723 4.531383 4.817856 4.104812 19 H 3.353723 2.177749 2.762484 4.104811 4.817856 6 7 8 9 10 6 C 0.000000 7 C 2.564002 0.000000 8 C 3.740276 2.621947 0.000000 9 H 3.916325 4.598125 2.832236 0.000000 10 H 3.417576 5.351680 4.704484 2.487112 0.000000 11 H 2.158561 4.704484 5.351680 4.313674 2.482243 12 H 1.088083 2.832237 4.598125 5.004369 4.313674 13 H 3.167203 1.105345 3.043053 5.133270 5.976486 14 H 4.324591 3.043053 1.105345 3.317835 5.301727 15 S 3.791428 1.789971 1.789971 4.322398 5.709670 16 O 5.060922 2.681103 2.681102 5.472135 7.073383 17 O 3.985195 2.639917 2.639918 4.491716 5.609798 18 H 2.762484 1.104665 3.630593 5.458421 5.881250 19 H 4.531382 3.630593 1.104665 2.639165 4.823431 11 12 13 14 15 11 H 0.000000 12 H 2.487112 0.000000 13 H 5.301727 3.317836 0.000000 14 H 5.976486 5.133270 3.065807 0.000000 15 S 5.709669 4.322397 2.447636 2.447636 0.000000 16 O 7.073383 5.472135 2.857871 2.857870 1.442563 17 O 5.609797 4.491714 3.586973 3.586973 1.445536 18 H 4.823431 2.639165 1.746048 4.127278 2.454806 19 H 5.881249 5.458421 4.127278 1.746048 2.454806 16 17 18 19 16 O 0.000000 17 O 2.486331 0.000000 18 H 3.206717 2.888274 0.000000 19 H 3.206716 2.888275 4.561847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460876 0.7316843 0.6544500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0938491316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.chk" B after Tr= -0.000394 0.000000 0.000155 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901250825029E-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 -0.000232077 -0.000002048 0.001441835 2 6 -0.000232077 0.000002049 0.001441839 3 6 -0.000649419 0.000048545 -0.000078041 4 6 -0.001242676 -0.000010175 -0.001984621 5 6 -0.001242677 0.000010175 -0.001984628 6 6 -0.000649420 -0.000048544 -0.000078053 7 6 -0.000273650 0.000190981 0.001820270 8 6 -0.000273649 -0.000190979 0.001820270 9 1 -0.000053221 0.000004125 -0.000003543 10 1 -0.000130442 0.000005263 -0.000302347 11 1 -0.000130442 -0.000005263 -0.000302348 12 1 -0.000053221 -0.000004125 -0.000003545 13 1 -0.000060898 0.000117189 0.000174477 14 1 -0.000060898 -0.000117189 0.000174477 15 16 0.001651352 -0.000000002 0.000132951 16 8 -0.000464938 0.000000016 -0.003175518 17 8 0.004156093 -0.000000018 0.000438113 18 1 -0.000028870 -0.000034704 0.000234206 19 1 -0.000028870 0.000034705 0.000234206 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156093 RMS 0.000972278 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003506223 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.78982 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690743 0.712895 -0.419221 2 6 0 -0.690743 -0.712897 -0.419220 3 6 0 -1.850150 -1.413993 -0.111344 4 6 0 -3.005497 -0.697325 0.240113 5 6 0 -3.005497 0.697322 0.240111 6 6 0 -1.850151 1.413991 -0.111347 7 6 0 0.671268 1.311950 -0.565299 8 6 0 0.671269 -1.311951 -0.565294 9 1 0 -1.857083 -2.502055 -0.107023 10 1 0 -3.904869 -1.241170 0.527258 11 1 0 -3.904869 1.241168 0.527255 12 1 0 -1.857085 2.502053 -0.107029 13 1 0 0.928112 1.540418 -1.615965 14 1 0 0.928114 -1.540422 -1.615960 15 16 0 1.665545 0.000001 0.136684 16 8 0 3.002573 0.000000 -0.405342 17 8 0 1.494833 0.000004 1.572057 18 1 0 0.773786 2.279203 -0.041375 19 1 0 0.773788 -2.279202 -0.041368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425793 0.000000 3 C 2.441857 1.389442 0.000000 4 C 2.789539 2.406875 1.404265 0.000000 5 C 2.406875 2.789539 2.432283 1.394647 0.000000 6 C 1.389442 2.441857 2.827984 2.432283 1.404265 7 C 1.495085 2.444672 3.740908 4.266670 3.813798 8 C 2.444672 1.495085 2.563989 3.813798 4.266670 9 H 3.434199 2.158449 1.088093 2.167120 3.416925 10 H 3.878762 3.391975 2.158599 1.089537 2.156172 11 H 3.391975 3.878762 3.417537 2.156172 1.089537 12 H 2.158449 3.434199 3.916055 3.416925 2.167120 13 H 2.176621 3.021642 4.325641 4.891400 4.430475 14 H 3.021642 2.176621 3.162057 4.430475 4.891400 15 S 2.523756 2.523756 3.797501 4.723938 4.723938 16 O 3.761515 3.761515 5.063075 6.082744 6.082744 17 O 3.041406 3.041407 4.002767 4.744820 4.744819 18 H 2.177368 3.352652 4.530964 4.818914 4.106649 19 H 3.352652 2.177368 2.763790 4.106648 4.818913 6 7 8 9 10 6 C 0.000000 7 C 2.563989 0.000000 8 C 3.740908 2.623902 0.000000 9 H 3.916055 4.598828 2.831771 0.000000 10 H 3.417537 5.352862 4.705286 2.487081 0.000000 11 H 2.158599 4.705286 5.352862 4.313636 2.482338 12 H 1.088093 2.831771 4.598828 5.004109 4.313636 13 H 3.162057 1.105471 3.050555 5.135738 5.973972 14 H 4.325641 3.050555 1.105471 3.310430 5.295343 15 S 3.797500 1.789575 1.789575 4.327654 5.720364 16 O 5.063075 2.679885 2.679884 5.474078 7.079759 17 O 4.002765 2.639650 2.639651 4.507211 5.638165 18 H 2.763790 1.104800 3.630618 5.457674 5.882702 19 H 4.530963 3.630618 1.104800 2.641109 4.826041 11 12 13 14 15 11 H 0.000000 12 H 2.487080 0.000000 13 H 5.295343 3.310431 0.000000 14 H 5.973972 5.135739 3.080840 0.000000 15 S 5.720364 4.327654 2.447135 2.447135 0.000000 16 O 7.079759 5.474078 2.853398 2.853398 1.442718 17 O 5.638164 4.507209 3.585740 3.585741 1.445489 18 H 4.826041 2.641109 1.746125 4.134328 2.453915 19 H 5.882701 5.457674 4.134328 1.746125 2.453915 16 17 18 19 16 O 0.000000 17 O 2.486641 0.000000 18 H 3.208539 2.884063 0.000000 19 H 3.208539 2.884064 4.558405 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499179 0.7296331 0.6524032 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9831634989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.906164463358E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000233321 -0.000002762 0.001381532 2 6 -0.000233320 0.000002763 0.001381536 3 6 -0.000628990 0.000047637 -0.000095367 4 6 -0.001178700 -0.000010559 -0.001920379 5 6 -0.001178701 0.000010557 -0.001920384 6 6 -0.000628991 -0.000047637 -0.000095378 7 6 -0.000269617 0.000181975 0.001783275 8 6 -0.000269616 -0.000181972 0.001783274 9 1 -0.000051774 0.000004035 -0.000006081 10 1 -0.000122605 0.000005065 -0.000291144 11 1 -0.000122606 -0.000005065 -0.000291145 12 1 -0.000051774 -0.000004035 -0.000006083 13 1 -0.000057624 0.000113960 0.000172190 14 1 -0.000057624 -0.000113960 0.000172191 15 16 0.001573995 -0.000000001 0.000162701 16 8 -0.000511491 0.000000012 -0.003084623 17 8 0.004080980 -0.000000015 0.000415662 18 1 -0.000029111 -0.000035157 0.000229112 19 1 -0.000029111 0.000035157 0.000229112 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080980 RMS 0.000945723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003555770 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03412 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691912 0.712823 -0.411785 2 6 0 -0.691912 -0.712825 -0.411783 3 6 0 -1.853509 -1.413851 -0.111928 4 6 0 -3.011883 -0.697318 0.229716 5 6 0 -3.011883 0.697316 0.229715 6 6 0 -1.853510 1.413849 -0.111931 7 6 0 0.669754 1.312913 -0.555560 8 6 0 0.669755 -1.312914 -0.555556 9 1 0 -1.860405 -2.501924 -0.107497 10 1 0 -3.913739 -1.241218 0.508837 11 1 0 -3.913740 1.241215 0.508834 12 1 0 -1.860407 2.501922 -0.107503 13 1 0 0.924552 1.547967 -1.605407 14 1 0 0.924554 -1.547972 -1.605402 15 16 0 1.668666 0.000001 0.137011 16 8 0 3.000530 0.000000 -0.417981 17 8 0 1.511513 0.000004 1.573887 18 1 0 0.771878 2.277407 -0.026220 19 1 0 0.771880 -2.277406 -0.026213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425648 0.000000 3 C 2.441714 1.389482 0.000000 4 C 2.789675 2.407079 1.404268 0.000000 5 C 2.407079 2.789674 2.432195 1.394633 0.000000 6 C 1.389482 2.441714 2.827700 2.432196 1.404268 7 C 1.494963 2.445081 3.741512 4.267568 3.814455 8 C 2.445081 1.494963 2.563954 3.814455 4.267568 9 H 3.434030 2.158435 1.088104 2.167076 3.416833 10 H 3.878916 3.392184 2.158634 1.089532 2.156192 11 H 3.392184 3.878916 3.417495 2.156192 1.089532 12 H 2.158435 3.434030 3.915782 3.416833 2.167076 13 H 2.176042 3.024711 4.326717 4.889223 4.425698 14 H 3.024711 2.176042 3.156912 4.425698 4.889224 15 S 2.526187 2.526187 3.803507 4.733116 4.733116 16 O 3.760623 3.760623 5.065012 6.087271 6.087271 17 O 3.050588 3.050588 4.020489 4.770132 4.770131 18 H 2.176985 3.351541 4.530496 4.819889 4.108411 19 H 3.351541 2.176985 2.765093 4.108410 4.819889 6 7 8 9 10 6 C 0.000000 7 C 2.563954 0.000000 8 C 3.741512 2.625828 0.000000 9 H 3.915782 4.599505 2.831291 0.000000 10 H 3.417495 5.353965 4.706006 2.487053 0.000000 11 H 2.158634 4.706006 5.353964 4.313600 2.482433 12 H 1.088104 2.831291 4.599505 5.003846 4.313600 13 H 3.156912 1.105600 3.058064 5.138224 5.971486 14 H 4.326717 3.058064 1.105600 3.302989 5.288969 15 S 3.803507 1.789195 1.789195 4.332869 5.730805 16 O 5.065012 2.678654 2.678653 5.475830 7.085671 17 O 4.020488 2.639476 2.639476 4.522889 5.666421 18 H 2.765093 1.104933 3.630569 5.456878 5.884047 19 H 4.530495 3.630569 1.104933 2.643092 4.828560 11 12 13 14 15 11 H 0.000000 12 H 2.487053 0.000000 13 H 5.288969 3.302990 0.000000 14 H 5.971487 5.138224 3.095939 0.000000 15 S 5.730805 4.332868 2.446615 2.446615 0.000000 16 O 7.085671 5.475830 2.848836 2.848835 1.442872 17 O 5.666420 4.522887 3.584498 3.584498 1.445444 18 H 4.828560 2.643092 1.746202 4.141334 2.453049 19 H 5.884047 5.456878 4.141334 1.746202 2.453049 16 17 18 19 16 O 0.000000 17 O 2.486908 0.000000 18 H 3.210444 2.879925 0.000000 19 H 3.210443 2.879926 4.554813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535847 0.7276130 0.6503991 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8735295868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.910940356871E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000232423 -0.000003211 0.001325863 2 6 -0.000232422 0.000003213 0.001325865 3 6 -0.000607115 0.000046738 -0.000109013 4 6 -0.001117109 -0.000010868 -0.001859132 5 6 -0.001117111 0.000010867 -0.001859139 6 6 -0.000607116 -0.000046738 -0.000109024 7 6 -0.000264530 0.000175209 0.001747980 8 6 -0.000264529 -0.000175206 0.001747979 9 1 -0.000050133 0.000003951 -0.000008080 10 1 -0.000115147 0.000004900 -0.000280644 11 1 -0.000115147 -0.000004900 -0.000280645 12 1 -0.000050133 -0.000003951 -0.000008082 13 1 -0.000054620 0.000111361 0.000170202 14 1 -0.000054621 -0.000111360 0.000170202 15 16 0.001499655 -0.000000002 0.000183615 16 8 -0.000554316 0.000000010 -0.002995281 17 8 0.003995273 -0.000000013 0.000388270 18 1 -0.000029228 -0.000035726 0.000224532 19 1 -0.000029228 0.000035726 0.000224532 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995273 RMS 0.000919267 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 = 0.003627689 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.27842 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693107 0.712747 -0.404435 2 6 0 -0.693106 -0.712749 -0.404433 3 6 0 -1.856842 -1.413709 -0.112596 4 6 0 -3.018112 -0.697314 0.219355 5 6 0 -3.018113 0.697312 0.219354 6 6 0 -1.856844 1.413707 -0.112599 7 6 0 0.668227 1.313870 -0.545735 8 6 0 0.668228 -1.313871 -0.545731 9 1 0 -1.863710 -2.501792 -0.108104 10 1 0 -3.922349 -1.241264 0.490547 11 1 0 -3.922350 1.241262 0.490545 12 1 0 -1.863712 2.501790 -0.108109 13 1 0 0.921085 1.555582 -1.594677 14 1 0 0.921086 -1.555586 -1.594672 15 16 0 1.671721 0.000001 0.137385 16 8 0 2.998257 0.000000 -0.430615 17 8 0 1.528299 0.000004 1.575653 18 1 0 0.769912 2.275533 -0.010912 19 1 0 0.769914 -2.275532 -0.010904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425496 0.000000 3 C 2.441571 1.389531 0.000000 4 C 2.789809 2.407281 1.404265 0.000000 5 C 2.407281 2.789809 2.432108 1.394625 0.000000 6 C 1.389531 2.441571 2.827416 2.432108 1.404265 7 C 1.494839 2.445481 3.742095 4.268409 3.815050 8 C 2.445481 1.494839 2.563894 3.815050 4.268409 9 H 3.433859 2.158425 1.088114 2.167029 3.416744 10 H 3.879067 3.392393 2.158666 1.089528 2.156216 11 H 3.392393 3.879067 3.417451 2.156216 1.089528 12 H 2.158425 3.433859 3.915508 3.416744 2.167029 13 H 2.175468 3.027808 4.327832 4.887078 4.420929 14 H 3.027808 2.175468 3.151756 4.420929 4.887078 15 S 2.528633 2.528634 3.809439 4.742099 4.742099 16 O 3.759635 3.759635 5.066725 6.091421 6.091421 17 O 3.059966 3.059967 4.038310 4.795378 4.795377 18 H 2.176599 3.350390 4.529976 4.820785 4.110102 19 H 3.350389 2.176599 2.766393 4.110102 4.820785 6 7 8 9 10 6 C 0.000000 7 C 2.563894 0.000000 8 C 3.742094 2.627741 0.000000 9 H 3.915508 4.600163 2.830792 0.000000 10 H 3.417451 5.354996 4.706649 2.487028 0.000000 11 H 2.158666 4.706649 5.354996 4.313564 2.482526 12 H 1.088114 2.830792 4.600163 5.003582 4.313564 13 H 3.151757 1.105731 3.065613 5.140746 5.969034 14 H 4.327833 3.065614 1.105731 3.295494 5.282595 15 S 3.809439 1.788828 1.788828 4.338030 5.741001 16 O 5.066725 2.677414 2.677414 5.477381 7.091126 17 O 4.038309 2.639366 2.639367 4.538694 5.694538 18 H 2.766393 1.105066 3.630453 5.456028 5.885290 19 H 4.529976 3.630453 1.105066 2.645112 4.830994 11 12 13 14 15 11 H 0.000000 12 H 2.487028 0.000000 13 H 5.282595 3.295495 0.000000 14 H 5.969034 5.140746 3.111168 0.000000 15 S 5.741000 4.338030 2.446084 2.446084 0.000000 16 O 7.091126 5.477381 2.844208 2.844207 1.443025 17 O 5.694537 4.538692 3.583228 3.583228 1.445401 18 H 4.830994 2.645112 1.746280 4.148328 2.452202 19 H 5.885290 5.456028 4.148328 1.746280 2.452202 16 17 18 19 16 O 0.000000 17 O 2.487144 0.000000 18 H 3.212432 2.875825 0.000000 19 H 3.212431 2.875825 4.551064 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571026 0.7256279 0.6484384 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7652697179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.915580763420E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230026 -0.000003454 0.001273967 2 6 -0.000230025 0.000003457 0.001273970 3 6 -0.000584396 0.000045845 -0.000119630 4 6 -0.001057944 -0.000011116 -0.001800412 5 6 -0.001057946 0.000011113 -0.001800419 6 6 -0.000584398 -0.000045845 -0.000119641 7 6 -0.000258720 0.000169797 0.001713463 8 6 -0.000258719 -0.000169793 0.001713461 9 1 -0.000048362 0.000003871 -0.000009633 10 1 -0.000108046 0.000004763 -0.000270735 11 1 -0.000108046 -0.000004764 -0.000270736 12 1 -0.000048362 -0.000003871 -0.000009635 13 1 -0.000051854 0.000109112 0.000168358 14 1 -0.000051854 -0.000109111 0.000168358 15 16 0.001428237 -0.000000001 0.000198028 16 8 -0.000593505 0.000000008 -0.002906916 17 8 0.003902428 -0.000000012 0.000357741 18 1 -0.000029231 -0.000036362 0.000220206 19 1 -0.000029231 0.000036363 0.000220206 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902428 RMS 0.000892988 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 = 0.003716852 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52272 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694321 0.712669 -0.397160 2 6 0 -0.694320 -0.712671 -0.397158 3 6 0 -1.860142 -1.413566 -0.113337 4 6 0 -3.024188 -0.697312 0.209024 5 6 0 -3.024188 0.697310 0.209022 6 6 0 -1.860144 1.413564 -0.113340 7 6 0 0.666689 1.314826 -0.535821 8 6 0 0.666690 -1.314827 -0.535816 9 1 0 -1.866990 -2.501660 -0.108822 10 1 0 -3.930707 -1.241310 0.472370 11 1 0 -3.930708 1.241308 0.472367 12 1 0 -1.866992 2.501657 -0.108828 13 1 0 0.917701 1.563281 -1.583770 14 1 0 0.917703 -1.563285 -1.583765 15 16 0 1.674711 0.000001 0.137794 16 8 0 2.995755 0.000000 -0.443241 17 8 0 1.545165 0.000004 1.577338 18 1 0 0.767895 2.273576 0.004566 19 1 0 0.767897 -2.273575 0.004574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425339 0.000000 3 C 2.441428 1.389587 0.000000 4 C 2.789943 2.407483 1.404257 0.000000 5 C 2.407483 2.789943 2.432019 1.394622 0.000000 6 C 1.389587 2.441428 2.827131 2.432019 1.404257 7 C 1.494713 2.445877 3.742659 4.269199 3.815585 8 C 2.445877 1.494713 2.563810 3.815585 4.269199 9 H 3.433685 2.158419 1.088124 2.166980 3.416656 10 H 3.879216 3.392601 2.158695 1.089524 2.156242 11 H 3.392601 3.879216 3.417404 2.156242 1.089524 12 H 2.158419 3.433685 3.915232 3.416656 2.166980 13 H 2.174902 3.030943 4.328996 4.884965 4.416164 14 H 3.030943 2.174902 3.146585 4.416164 4.884965 15 S 2.531084 2.531084 3.815289 4.750892 4.750892 16 O 3.758548 3.758548 5.068210 6.095196 6.095196 17 O 3.069500 3.069500 4.056190 4.820531 4.820531 18 H 2.176210 3.349197 4.529404 4.821605 4.111728 19 H 3.349197 2.176210 2.767690 4.111728 4.821604 6 7 8 9 10 6 C 0.000000 7 C 2.563810 0.000000 8 C 3.742659 2.629652 0.000000 9 H 3.915232 4.600806 2.830270 0.000000 10 H 3.417404 5.355963 4.707219 2.487005 0.000000 11 H 2.158695 4.707219 5.355962 4.313528 2.482618 12 H 1.088124 2.830270 4.600806 5.003317 4.313528 13 H 3.146586 1.105864 3.073226 5.143317 5.966616 14 H 4.328997 3.073226 1.105864 3.287935 5.276215 15 S 3.815289 1.788471 1.788471 4.343129 5.750958 16 O 5.068210 2.676170 2.676170 5.478725 7.096132 17 O 4.056190 2.639302 2.639303 4.554586 5.722499 18 H 2.767690 1.105198 3.630274 5.455121 5.886436 19 H 4.529404 3.630274 1.105198 2.647170 4.833351 11 12 13 14 15 11 H 0.000000 12 H 2.487005 0.000000 13 H 5.276215 3.287935 0.000000 14 H 5.966617 5.143318 3.126566 0.000000 15 S 5.750957 4.343129 2.445545 2.445545 0.000000 16 O 7.096132 5.478725 2.839535 2.839535 1.443177 17 O 5.722498 4.554585 3.581920 3.581920 1.445361 18 H 4.833352 2.647169 1.746360 4.155327 2.451369 19 H 5.886436 5.455121 4.155327 1.746360 2.451369 16 17 18 19 16 O 0.000000 17 O 2.487358 0.000000 18 H 3.214505 2.871740 0.000000 19 H 3.214504 2.871741 4.547151 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604831 0.7236801 0.6465208 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6586051855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.920087788497E-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 -0.000226562 -0.000003556 0.001225183 2 6 -0.000226561 0.000003559 0.001225185 3 6 -0.000561287 0.000044961 -0.000127765 4 6 -0.001001161 -0.000011332 -0.001743837 5 6 -0.001001163 0.000011329 -0.001743843 6 6 -0.000561288 -0.000044961 -0.000127775 7 6 -0.000252419 0.000165163 0.001679170 8 6 -0.000252418 -0.000165158 0.001679168 9 1 -0.000046515 0.000003794 -0.000010824 10 1 -0.000101280 0.000004648 -0.000261324 11 1 -0.000101281 -0.000004649 -0.000261325 12 1 -0.000046515 -0.000003794 -0.000010826 13 1 -0.000049293 0.000107036 0.000166563 14 1 -0.000049293 -0.000107036 0.000166563 15 16 0.001359630 -0.000000001 0.000207625 16 8 -0.000629199 0.000000005 -0.002819234 17 8 0.003804861 -0.000000009 0.000325343 18 1 -0.000029128 -0.000037033 0.000215976 19 1 -0.000029128 0.000037033 0.000215976 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804861 RMS 0.000866946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003821519 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.76703 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695549 0.712588 -0.389951 2 6 0 -0.695548 -0.712590 -0.389949 3 6 0 -1.863404 -1.413424 -0.114141 4 6 0 -3.030111 -0.697313 0.198716 5 6 0 -3.030111 0.697311 0.198715 6 6 0 -1.863405 1.413422 -0.114145 7 6 0 0.665144 1.315783 -0.525815 8 6 0 0.665145 -1.315784 -0.525811 9 1 0 -1.870235 -2.501527 -0.109637 10 1 0 -3.938821 -1.241356 0.454289 11 1 0 -3.938822 1.241353 0.454286 12 1 0 -1.870237 2.501525 -0.109643 13 1 0 0.914396 1.571075 -1.572681 14 1 0 0.914398 -1.571079 -1.572676 15 16 0 1.677638 0.000001 0.138233 16 8 0 2.993029 0.000000 -0.455856 17 8 0 1.562092 0.000004 1.578931 18 1 0 0.765830 2.271534 0.020222 19 1 0 0.765832 -2.271533 0.020229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425177 0.000000 3 C 2.441287 1.389649 0.000000 4 C 2.790076 2.407684 1.404243 0.000000 5 C 2.407684 2.790076 2.431930 1.394624 0.000000 6 C 1.389649 2.441287 2.826845 2.431930 1.404243 7 C 1.494587 2.446271 3.743207 4.269943 3.816067 8 C 2.446271 1.494587 2.563702 3.816067 4.269943 9 H 3.433511 2.158416 1.088134 2.166929 3.416571 10 H 3.879362 3.392808 2.158721 1.089521 2.156270 11 H 3.392808 3.879362 3.417355 2.156270 1.089521 12 H 2.158416 3.433511 3.914957 3.416571 2.166929 13 H 2.174345 3.034123 4.330213 4.882885 4.411400 14 H 3.034124 2.174345 3.141395 4.411400 4.882886 15 S 2.533530 2.533530 3.821052 4.759496 4.759496 16 O 3.757357 3.757357 5.069465 6.098600 6.098600 17 O 3.079158 3.079158 4.074100 4.845572 4.845571 18 H 2.175818 3.347964 4.528779 4.822352 4.113297 19 H 3.347964 2.175818 2.768987 4.113297 4.822352 6 7 8 9 10 6 C 0.000000 7 C 2.563702 0.000000 8 C 3.743207 2.631567 0.000000 9 H 3.914957 4.601435 2.829725 0.000000 10 H 3.417355 5.356870 4.707722 2.486985 0.000000 11 H 2.158721 4.707722 5.356870 4.313492 2.482709 12 H 1.088134 2.829725 4.601435 5.003052 4.313492 13 H 3.141395 1.105997 3.080912 5.145946 5.964235 14 H 4.330214 3.080912 1.105997 3.280305 5.269824 15 S 3.821052 1.788124 1.788124 4.348159 5.760684 16 O 5.069465 2.674925 2.674925 5.479858 7.100695 17 O 4.074099 2.639270 2.639270 4.570534 5.750290 18 H 2.768987 1.105330 3.630033 5.454156 5.887492 19 H 4.528779 3.630033 1.105330 2.649267 4.835643 11 12 13 14 15 11 H 0.000000 12 H 2.486984 0.000000 13 H 5.269824 3.280305 0.000000 14 H 5.964235 5.145946 3.142155 0.000000 15 S 5.760683 4.348158 2.445003 2.445003 0.000000 16 O 7.100695 5.479858 2.834835 2.834834 1.443327 17 O 5.750289 4.570533 3.580563 3.580563 1.445324 18 H 4.835643 2.649266 1.746441 4.162340 2.450547 19 H 5.887491 5.454155 4.162340 1.746441 2.450547 16 17 18 19 16 O 0.000000 17 O 2.487556 0.000000 18 H 3.216664 2.867657 0.000000 19 H 3.216664 2.867657 4.543067 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637356 0.7217712 0.6446463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5536878281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.chk" B after Tr= -0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924463453656E-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 -0.000222396 -0.000003461 0.001179003 2 6 -0.000222395 0.000003464 0.001179005 3 6 -0.000537987 0.000044082 -0.000133895 4 6 -0.000946746 -0.000011431 -0.001689092 5 6 -0.000946747 0.000011428 -0.001689097 6 6 -0.000537989 -0.000044082 -0.000133903 7 6 -0.000245781 0.000160946 0.001644794 8 6 -0.000245780 -0.000160941 0.001644792 9 1 -0.000044625 0.000003719 -0.000011720 10 1 -0.000094829 0.000004551 -0.000252333 11 1 -0.000094829 -0.000004551 -0.000252334 12 1 -0.000044625 -0.000003719 -0.000011721 13 1 -0.000046913 0.000105025 0.000164759 14 1 -0.000046913 -0.000105024 0.000164759 15 16 0.001293709 -0.000000001 0.000213649 16 8 -0.000661554 0.000000004 -0.002732132 17 8 0.003704269 -0.000000008 0.000291970 18 1 -0.000028934 -0.000037714 0.000211747 19 1 -0.000028934 0.000037715 0.000211747 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704269 RMS 0.000841187 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 = 0.003939835 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01133 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696788 0.712505 -0.382800 2 6 0 -0.696788 -0.712507 -0.382798 3 6 0 -1.866622 -1.413281 -0.115002 4 6 0 -3.035884 -0.697315 0.188428 5 6 0 -3.035884 0.697313 0.188426 6 6 0 -1.866623 1.413279 -0.115006 7 6 0 0.663594 1.316743 -0.515719 8 6 0 0.663595 -1.316744 -0.515715 9 1 0 -1.873441 -2.501394 -0.110533 10 1 0 -3.946698 -1.241401 0.436291 11 1 0 -3.946699 1.241398 0.436289 12 1 0 -1.873443 2.501392 -0.110539 13 1 0 0.911164 1.578970 -1.561410 14 1 0 0.911166 -1.578974 -1.561405 15 16 0 1.680502 0.000001 0.138695 16 8 0 2.990079 0.000000 -0.468454 17 8 0 1.579063 0.000004 1.580421 18 1 0 0.763723 2.269404 0.036058 19 1 0 0.763725 -2.269403 0.036065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425012 0.000000 3 C 2.441146 1.389717 0.000000 4 C 2.790209 2.407883 1.404225 0.000000 5 C 2.407883 2.790209 2.431841 1.394628 0.000000 6 C 1.389717 2.441146 2.826560 2.431841 1.404225 7 C 1.494460 2.446664 3.743742 4.270643 3.816497 8 C 2.446664 1.494460 2.563570 3.816497 4.270643 9 H 3.433335 2.158416 1.088144 2.166876 3.416487 10 H 3.879507 3.393015 2.158745 1.089517 2.156300 11 H 3.393015 3.879507 3.417303 2.156300 1.089517 12 H 2.158416 3.433335 3.914682 3.416487 2.166876 13 H 2.173797 3.037351 4.331485 4.880840 4.406636 14 H 3.037352 2.173797 3.136183 4.406636 4.880840 15 S 2.535967 2.535967 3.826725 4.767916 4.767916 16 O 3.756061 3.756061 5.070488 6.101637 6.101637 17 O 3.088915 3.088915 4.092014 4.870486 4.870486 18 H 2.175424 3.346689 4.528102 4.823034 4.114815 19 H 3.346689 2.175424 2.770288 4.114815 4.823033 6 7 8 9 10 6 C 0.000000 7 C 2.563570 0.000000 8 C 3.743741 2.633488 0.000000 9 H 3.914682 4.602053 2.829155 0.000000 10 H 3.417303 5.357725 4.708162 2.486965 0.000000 11 H 2.158745 4.708162 5.357725 4.313457 2.482799 12 H 1.088144 2.829155 4.602053 5.002786 4.313457 13 H 3.136183 1.106130 3.088678 5.148635 5.961890 14 H 4.331485 3.088678 1.106130 3.272602 5.263420 15 S 3.826724 1.787784 1.787784 4.353114 5.770184 16 O 5.070488 2.673683 2.673683 5.480776 7.104824 17 O 4.092014 2.639260 2.639260 4.586513 5.777902 18 H 2.770288 1.105462 3.629730 5.453131 5.888464 19 H 4.528101 3.629730 1.105462 2.651406 4.837877 11 12 13 14 15 11 H 0.000000 12 H 2.486965 0.000000 13 H 5.263420 3.272602 0.000000 14 H 5.961890 5.148636 3.157945 0.000000 15 S 5.770184 4.353114 2.444459 2.444459 0.000000 16 O 7.104824 5.480777 2.830121 2.830121 1.443476 17 O 5.777901 4.586512 3.579152 3.579152 1.445290 18 H 4.837877 2.651406 1.746523 4.169370 2.449736 19 H 5.888463 5.453131 4.169369 1.746523 2.449736 16 17 18 19 16 O 0.000000 17 O 2.487742 0.000000 18 H 3.218911 2.863567 0.000000 19 H 3.218911 2.863567 4.538807 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668677 0.7199020 0.6428146 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4506214126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.928709733803E-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 -0.000217666 -0.000003330 0.001135014 2 6 -0.000217665 0.000003333 0.001135015 3 6 -0.000514862 0.000043211 -0.000138364 4 6 -0.000894530 -0.000011555 -0.001635941 5 6 -0.000894532 0.000011551 -0.001635946 6 6 -0.000514863 -0.000043211 -0.000138372 7 6 -0.000238923 0.000156922 0.001610173 8 6 -0.000238922 -0.000156917 0.001610171 9 1 -0.000042721 0.000003646 -0.000012379 10 1 -0.000088674 0.000004467 -0.000243702 11 1 -0.000088675 -0.000004468 -0.000243703 12 1 -0.000042721 -0.000003646 -0.000012380 13 1 -0.000044689 0.000103014 0.000162915 14 1 -0.000044689 -0.000103013 0.000162915 15 16 0.001230351 -0.000000001 0.000216979 16 8 -0.000690739 0.000000002 -0.002645600 17 8 0.003601845 -0.000000007 0.000258270 18 1 -0.000028662 -0.000038391 0.000207467 19 1 -0.000028662 0.000038392 0.000207466 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601845 RMS 0.000815746 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 = 0.004071630 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25563 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698035 0.712421 -0.375702 2 6 0 -0.698035 -0.712423 -0.375700 3 6 0 -1.869795 -1.413139 -0.115913 4 6 0 -3.041509 -0.697320 0.178156 5 6 0 -3.041509 0.697317 0.178154 6 6 0 -1.869796 1.413136 -0.115916 7 6 0 0.662039 1.317707 -0.505533 8 6 0 0.662040 -1.317708 -0.505529 9 1 0 -1.876602 -2.501262 -0.111499 10 1 0 -3.954343 -1.241445 0.418367 11 1 0 -3.954344 1.241442 0.418364 12 1 0 -1.876604 2.501260 -0.111505 13 1 0 0.908000 1.586968 -1.549956 14 1 0 0.908002 -1.586972 -1.549951 15 16 0 1.683305 0.000001 0.139177 16 8 0 2.986909 0.000000 -0.481033 17 8 0 1.596068 0.000004 1.581802 18 1 0 0.761577 2.267183 0.052074 19 1 0 0.761579 -2.267182 0.052082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424844 0.000000 3 C 2.441007 1.389789 0.000000 4 C 2.790340 2.408081 1.404203 0.000000 5 C 2.408081 2.790340 2.431751 1.394637 0.000000 6 C 1.389789 2.441007 2.826275 2.431751 1.404203 7 C 1.494333 2.447057 3.744263 4.271303 3.816881 8 C 2.447057 1.494333 2.563415 3.816881 4.271303 9 H 3.433159 2.158418 1.088154 2.166822 3.416404 10 H 3.879649 3.393221 2.158767 1.089514 2.156331 11 H 3.393221 3.879649 3.417250 2.156331 1.089514 12 H 2.158418 3.433159 3.914407 3.416404 2.166822 13 H 2.173259 3.040629 4.332813 4.878828 4.401871 14 H 3.040629 2.173259 3.130949 4.401871 4.878828 15 S 2.538390 2.538390 3.832303 4.776153 4.776153 16 O 3.754658 3.754658 5.071277 6.104311 6.104311 17 O 3.098753 3.098753 4.109916 4.895263 4.895262 18 H 2.175028 3.345371 4.527373 4.823653 4.116290 19 H 3.345371 2.175027 2.771595 4.116290 4.823653 6 7 8 9 10 6 C 0.000000 7 C 2.563415 0.000000 8 C 3.744263 2.635416 0.000000 9 H 3.914407 4.602661 2.828562 0.000000 10 H 3.417250 5.358529 4.708545 2.486947 0.000000 11 H 2.158767 4.708545 5.358529 4.313421 2.482887 12 H 1.088154 2.828562 4.602661 5.002522 4.313421 13 H 3.130949 1.106263 3.096525 5.151387 5.959580 14 H 4.332813 3.096525 1.106263 3.264826 5.257002 15 S 3.832303 1.787452 1.787452 4.357991 5.779464 16 O 5.071277 2.672447 2.672447 5.481478 7.108522 17 O 4.109915 2.639265 2.639265 4.602503 5.805328 18 H 2.771595 1.105594 3.629363 5.452046 5.889358 19 H 4.527372 3.629363 1.105594 2.653592 4.840064 11 12 13 14 15 11 H 0.000000 12 H 2.486947 0.000000 13 H 5.257002 3.264826 0.000000 14 H 5.959581 5.151388 3.173940 0.000000 15 S 5.779464 4.357991 2.443917 2.443917 0.000000 16 O 7.108522 5.481479 2.825407 2.825406 1.443622 17 O 5.805328 4.602502 3.577681 3.577681 1.445260 18 H 4.840065 2.653592 1.746606 4.176414 2.448935 19 H 5.889358 5.452046 4.176414 1.746606 2.448935 16 17 18 19 16 O 0.000000 17 O 2.487917 0.000000 18 H 3.221245 2.859465 0.000000 19 H 3.221245 2.859466 4.534364 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698858 0.7180730 0.6410251 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3494776043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.932828578836E-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 -0.000212549 -0.000003141 0.001092901 2 6 -0.000212548 0.000003144 0.001092904 3 6 -0.000492015 0.000042347 -0.000141495 4 6 -0.000844444 -0.000011678 -0.001584181 5 6 -0.000844445 0.000011675 -0.001584186 6 6 -0.000492017 -0.000042347 -0.000141502 7 6 -0.000231928 0.000152964 0.001575249 8 6 -0.000231927 -0.000152960 0.001575247 9 1 -0.000040821 0.000003575 -0.000012850 10 1 -0.000082798 0.000004395 -0.000235380 11 1 -0.000082798 -0.000004395 -0.000235380 12 1 -0.000040821 -0.000003575 -0.000012850 13 1 -0.000042603 0.000100964 0.000161011 14 1 -0.000042603 -0.000100963 0.000161011 15 16 0.001169441 0.000000000 0.000218273 16 8 -0.000716912 0.000000000 -0.002559700 17 8 0.003498434 -0.000000005 0.000224712 18 1 -0.000028322 -0.000039054 0.000203108 19 1 -0.000028322 0.000039054 0.000203108 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498434 RMS 0.000790647 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 = 0.004215955 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.49993 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699288 0.712336 -0.368652 2 6 0 -0.699288 -0.712338 -0.368650 3 6 0 -1.872919 -1.412997 -0.116868 4 6 0 -3.046988 -0.697325 0.167898 5 6 0 -3.046988 0.697323 0.167896 6 6 0 -1.872920 1.412994 -0.116872 7 6 0 0.660482 1.318675 -0.495259 8 6 0 0.660483 -1.318676 -0.495254 9 1 0 -1.879715 -2.501130 -0.112527 10 1 0 -3.961762 -1.241488 0.400507 11 1 0 -3.961763 1.241485 0.400504 12 1 0 -1.879717 2.501128 -0.112533 13 1 0 0.904901 1.595068 -1.538320 14 1 0 0.904902 -1.595072 -1.538315 15 16 0 1.686046 0.000001 0.139675 16 8 0 2.983520 0.000000 -0.493589 17 8 0 1.613096 0.000003 1.583066 18 1 0 0.759395 2.264868 0.068269 19 1 0 0.759397 -2.264867 0.068277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424674 0.000000 3 C 2.440869 1.389866 0.000000 4 C 2.790470 2.408278 1.404177 0.000000 5 C 2.408278 2.790470 2.431661 1.394648 0.000000 6 C 1.389866 2.440869 2.825991 2.431661 1.404177 7 C 1.494205 2.447451 3.744773 4.271927 3.817222 8 C 2.447451 1.494205 2.563240 3.817222 4.271927 9 H 3.432983 2.158422 1.088163 2.166766 3.416323 10 H 3.879790 3.393426 2.158786 1.089510 2.156364 11 H 3.393426 3.879790 3.417194 2.156364 1.089510 12 H 2.158422 3.432983 3.914133 3.416323 2.166766 13 H 2.172731 3.043956 4.334196 4.876850 4.397106 14 H 3.043956 2.172731 3.125692 4.397106 4.876850 15 S 2.540794 2.540794 3.837786 4.784210 4.784210 16 O 3.753146 3.753146 5.071832 6.106623 6.106623 17 O 3.108656 3.108657 4.127790 4.919893 4.919893 18 H 2.174629 3.344011 4.526593 4.824216 4.117727 19 H 3.344011 2.174629 2.772914 4.117727 4.824216 6 7 8 9 10 6 C 0.000000 7 C 2.563240 0.000000 8 C 3.744773 2.637350 0.000000 9 H 3.914133 4.603258 2.827947 0.000000 10 H 3.417194 5.359288 4.708874 2.486930 0.000000 11 H 2.158786 4.708874 5.359288 4.313385 2.482973 12 H 1.088163 2.827947 4.603258 5.002257 4.313385 13 H 3.125693 1.106395 3.104453 5.154203 5.957307 14 H 4.334197 3.104453 1.106395 3.256978 5.250569 15 S 3.837786 1.787127 1.787127 4.362787 5.788528 16 O 5.071832 2.671219 2.671219 5.481962 7.111796 17 O 4.127789 2.639281 2.639281 4.618488 5.832563 18 H 2.772914 1.105726 3.628929 5.450901 5.890182 19 H 4.526592 3.628929 1.105726 2.655828 4.842213 11 12 13 14 15 11 H 0.000000 12 H 2.486930 0.000000 13 H 5.250569 3.256978 0.000000 14 H 5.957307 5.154203 3.190140 0.000000 15 S 5.788528 4.362786 2.443377 2.443377 0.000000 16 O 7.111796 5.481962 2.820702 2.820702 1.443767 17 O 5.832563 4.618487 3.576146 3.576146 1.445234 18 H 4.842213 2.655828 1.746692 4.183470 2.448142 19 H 5.890181 5.450901 4.183470 1.746692 2.448142 16 17 18 19 16 O 0.000000 17 O 2.488083 0.000000 18 H 3.223669 2.855350 0.000000 19 H 3.223668 2.855351 4.529735 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727951 0.7162844 0.6392775 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2503052374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.936821926342E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207139 -0.000002935 0.001052413 2 6 -0.000207139 0.000002938 0.001052413 3 6 -0.000469578 0.000041492 -0.000143529 4 6 -0.000796380 -0.000011805 -0.001533662 5 6 -0.000796381 0.000011801 -0.001533667 6 6 -0.000469579 -0.000041492 -0.000143536 7 6 -0.000224855 0.000149005 0.001540012 8 6 -0.000224854 -0.000149000 0.001540010 9 1 -0.000038940 0.000003504 -0.000013167 10 1 -0.000077186 0.000004332 -0.000227327 11 1 -0.000077187 -0.000004332 -0.000227328 12 1 -0.000038941 -0.000003505 -0.000013168 13 1 -0.000040637 0.000098855 0.000159041 14 1 -0.000040637 -0.000098854 0.000159041 15 16 0.001110865 -0.000000001 0.000218019 16 8 -0.000740229 0.000000001 -0.002474518 17 8 0.003394649 -0.000000005 0.000191635 18 1 -0.000027926 -0.000039693 0.000198660 19 1 -0.000027926 0.000039694 0.000198659 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394649 RMS 0.000765911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004372348 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74423 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700545 0.712250 -0.361647 2 6 0 -0.700545 -0.712252 -0.361645 3 6 0 -1.875993 -1.412855 -0.117864 4 6 0 -3.052321 -0.697332 0.157651 5 6 0 -3.052322 0.697330 0.157650 6 6 0 -1.875994 1.412853 -0.117868 7 6 0 0.658922 1.319645 -0.484897 8 6 0 0.658923 -1.319646 -0.484892 9 1 0 -1.882777 -2.500998 -0.113607 10 1 0 -3.968959 -1.241530 0.382705 11 1 0 -3.968960 1.241528 0.382702 12 1 0 -1.882779 2.500996 -0.113614 13 1 0 0.901862 1.603268 -1.526502 14 1 0 0.901863 -1.603272 -1.526496 15 16 0 1.688726 0.000001 0.140186 16 8 0 2.979913 0.000000 -0.506117 17 8 0 1.630141 0.000003 1.584209 18 1 0 0.757181 2.262457 0.084639 19 1 0 0.757183 -2.262456 0.084646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424502 0.000000 3 C 2.440733 1.389947 0.000000 4 C 2.790599 2.408473 1.404148 0.000000 5 C 2.408473 2.790599 2.431571 1.394662 0.000000 6 C 1.389947 2.440733 2.825708 2.431571 1.404148 7 C 1.494079 2.447845 3.745272 4.272516 3.817522 8 C 2.447845 1.494079 2.563044 3.817522 4.272516 9 H 3.432807 2.158427 1.088173 2.166709 3.416244 10 H 3.879929 3.393630 2.158803 1.089507 2.156398 11 H 3.393630 3.879929 3.417137 2.156398 1.089507 12 H 2.158427 3.432806 3.913860 3.416244 2.166709 13 H 2.172213 3.047332 4.335635 4.874905 4.392341 14 H 3.047332 2.172213 3.120414 4.392341 4.874905 15 S 2.543178 2.543178 3.843172 4.792088 4.792088 16 O 3.751526 3.751526 5.072152 6.108577 6.108577 17 O 3.118613 3.118613 4.145623 4.944370 4.944370 18 H 2.174230 3.342608 4.525763 4.824727 4.119134 19 H 3.342607 2.174230 2.774246 4.119134 4.824726 6 7 8 9 10 6 C 0.000000 7 C 2.563044 0.000000 8 C 3.745272 2.639291 0.000000 9 H 3.913860 4.603847 2.827311 0.000000 10 H 3.417137 5.360004 4.709154 2.486915 0.000000 11 H 2.158803 4.709154 5.360004 4.313350 2.483058 12 H 1.088173 2.827311 4.603847 5.001995 4.313350 13 H 3.120415 1.106527 3.112458 5.157081 5.955069 14 H 4.335636 3.112458 1.106527 3.249059 5.244123 15 S 3.843172 1.786808 1.786808 4.367498 5.797380 16 O 5.072152 2.670002 2.670002 5.482227 7.114649 17 O 4.145623 2.639302 2.639302 4.634456 5.859602 18 H 2.774246 1.105857 3.628427 5.449696 5.890940 19 H 4.525762 3.628427 1.105857 2.658118 4.844331 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 5.244123 3.249060 0.000000 14 H 5.955069 5.157082 3.206541 0.000000 15 S 5.797380 4.367498 2.442840 2.442840 0.000000 16 O 7.114649 5.482227 2.816017 2.816016 1.443909 17 O 5.859602 4.634455 3.574544 3.574545 1.445211 18 H 4.844331 2.658118 1.746779 4.190532 2.447360 19 H 5.890939 5.449695 4.190531 1.746779 2.447360 16 17 18 19 16 O 0.000000 17 O 2.488242 0.000000 18 H 3.226181 2.851222 0.000000 19 H 3.226181 2.851222 4.524913 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756000 0.7145362 0.6375713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1531381594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.940691708986E-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 -0.000201586 -0.000002587 0.001013370 2 6 -0.000201585 0.000002590 0.001013372 3 6 -0.000447473 0.000040643 -0.000144705 4 6 -0.000750327 -0.000011814 -0.001484241 5 6 -0.000750328 0.000011811 -0.001484245 6 6 -0.000447475 -0.000040643 -0.000144712 7 6 -0.000217741 0.000144989 0.001504482 8 6 -0.000217741 -0.000144984 0.001504480 9 1 -0.000037088 0.000003436 -0.000013365 10 1 -0.000071825 0.000004275 -0.000219512 11 1 -0.000071825 -0.000004276 -0.000219513 12 1 -0.000037088 -0.000003436 -0.000013365 13 1 -0.000038776 0.000096683 0.000157004 14 1 -0.000038776 -0.000096683 0.000157004 15 16 0.001054521 0.000000000 0.000216568 16 8 -0.000760848 0.000000000 -0.002390144 17 8 0.003290926 -0.000000004 0.000159277 18 1 -0.000027483 -0.000040307 0.000194122 19 1 -0.000027483 0.000040308 0.000194122 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290926 RMS 0.000741548 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 = 0.004541059 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.98854 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701805 0.712164 -0.354682 2 6 0 -0.701804 -0.712165 -0.354680 3 6 0 -1.879014 -1.412714 -0.118897 4 6 0 -3.057512 -0.697341 0.147415 5 6 0 -3.057512 0.697338 0.147413 6 6 0 -1.879015 1.412712 -0.118901 7 6 0 0.657362 1.320617 -0.474449 8 6 0 0.657363 -1.320618 -0.474445 9 1 0 -1.885785 -2.500868 -0.114735 10 1 0 -3.975938 -1.241572 0.364957 11 1 0 -3.975939 1.241569 0.364954 12 1 0 -1.885787 2.500865 -0.114742 13 1 0 0.898881 1.611567 -1.514502 14 1 0 0.898882 -1.611571 -1.514497 15 16 0 1.691346 0.000001 0.140709 16 8 0 2.976090 0.000000 -0.518614 17 8 0 1.647195 0.000003 1.585226 18 1 0 0.754936 2.259947 0.101180 19 1 0 0.754938 -2.259946 0.101188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424329 0.000000 3 C 2.440599 1.390030 0.000000 4 C 2.790727 2.408667 1.404115 0.000000 5 C 2.408667 2.790727 2.431481 1.394679 0.000000 6 C 1.390030 2.440599 2.825427 2.431481 1.404115 7 C 1.493952 2.448241 3.745760 4.273073 3.817785 8 C 2.448241 1.493952 2.562831 3.817785 4.273073 9 H 3.432631 2.158435 1.088182 2.166651 3.416165 10 H 3.880066 3.393833 2.158819 1.089504 2.156433 11 H 3.393833 3.880066 3.417079 2.156433 1.089504 12 H 2.158435 3.432631 3.913588 3.416165 2.166651 13 H 2.171705 3.050756 4.337129 4.872993 4.387576 14 H 3.050756 2.171705 3.115116 4.387576 4.872994 15 S 2.545537 2.545537 3.848458 4.799790 4.799790 16 O 3.749795 3.749795 5.072235 6.110175 6.110175 17 O 3.128612 3.128613 4.163407 4.968688 4.968687 18 H 2.173830 3.341161 4.524883 4.825189 4.120515 19 H 3.341160 2.173830 2.775597 4.120515 4.825188 6 7 8 9 10 6 C 0.000000 7 C 2.562831 0.000000 8 C 3.745760 2.641235 0.000000 9 H 3.913588 4.604426 2.826656 0.000000 10 H 3.417079 5.360679 4.709387 2.486900 0.000000 11 H 2.158819 4.709387 5.360679 4.313314 2.483141 12 H 1.088182 2.826656 4.604426 5.001733 4.313314 13 H 3.115116 1.106659 3.120538 5.160022 5.952867 14 H 4.337129 3.120538 1.106659 3.241073 5.237664 15 S 3.848458 1.786497 1.786497 4.372124 5.806023 16 O 5.072236 2.668798 2.668798 5.482271 7.117085 17 O 4.163406 2.639328 2.639328 4.650395 5.886442 18 H 2.775597 1.105989 3.627853 5.448430 5.891637 19 H 4.524883 3.627853 1.105989 2.660466 4.846426 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 5.237664 3.241073 0.000000 14 H 5.952867 5.160023 3.223138 0.000000 15 S 5.806023 4.372123 2.442308 2.442308 0.000000 16 O 7.117085 5.482271 2.811359 2.811359 1.444048 17 O 5.886441 4.650394 3.572873 3.572873 1.445192 18 H 4.846426 2.660466 1.746868 4.197593 2.446586 19 H 5.891636 5.448429 4.197593 1.746868 2.446586 16 17 18 19 16 O 0.000000 17 O 2.488394 0.000000 18 H 3.228782 2.847080 0.000000 19 H 3.228782 2.847080 4.519894 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783044 0.7128283 0.6359061 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0580002881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.944439859155E-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 -0.000195870 -0.000002242 0.000975602 2 6 -0.000195870 0.000002245 0.000975603 3 6 -0.000425902 0.000039803 -0.000145147 4 6 -0.000706128 -0.000011846 -0.001435848 5 6 -0.000706129 0.000011842 -0.001435852 6 6 -0.000425903 -0.000039803 -0.000145152 7 6 -0.000210622 0.000140912 0.001468707 8 6 -0.000210621 -0.000140908 0.001468705 9 1 -0.000035272 0.000003368 -0.000013464 10 1 -0.000066701 0.000004223 -0.000211909 11 1 -0.000066701 -0.000004224 -0.000211909 12 1 -0.000035272 -0.000003368 -0.000013465 13 1 -0.000037009 0.000094441 0.000154902 14 1 -0.000037009 -0.000094441 0.000154902 15 16 0.001000321 0.000000000 0.000214186 16 8 -0.000778906 -0.000000001 -0.002306673 17 8 0.003187595 -0.000000003 0.000127820 18 1 -0.000027002 -0.000040891 0.000189496 19 1 -0.000027002 0.000040892 0.000189496 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187595 RMS 0.000717571 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 = 0.004722619 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23284 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703065 0.712077 -0.347756 2 6 0 -0.703065 -0.712078 -0.347754 3 6 0 -1.881981 -1.412575 -0.119965 4 6 0 -3.062560 -0.697350 0.137188 5 6 0 -3.062560 0.697347 0.137187 6 6 0 -1.881982 1.412572 -0.119968 7 6 0 0.655801 1.321591 -0.463917 8 6 0 0.655802 -1.321592 -0.463913 9 1 0 -1.888738 -2.500738 -0.115905 10 1 0 -3.982702 -1.241613 0.347257 11 1 0 -3.982703 1.241610 0.347254 12 1 0 -1.888740 2.500735 -0.115912 13 1 0 0.895956 1.619961 -1.502321 14 1 0 0.895957 -1.619965 -1.502316 15 16 0 1.693907 0.000001 0.141241 16 8 0 2.972053 0.000000 -0.531077 17 8 0 1.664254 0.000003 1.586113 18 1 0 0.752662 2.257337 0.117889 19 1 0 0.752664 -2.257336 0.117897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424155 0.000000 3 C 2.440466 1.390117 0.000000 4 C 2.790855 2.408859 1.404080 0.000000 5 C 2.408859 2.790855 2.431392 1.394697 0.000000 6 C 1.390117 2.440466 2.825147 2.431392 1.404080 7 C 1.493827 2.448636 3.746238 4.273600 3.818012 8 C 2.448636 1.493827 2.562600 3.818012 4.273600 9 H 3.432455 2.158443 1.088192 2.166592 3.416089 10 H 3.880201 3.394034 2.158832 1.089501 2.156469 11 H 3.394034 3.880201 3.417020 2.156469 1.089501 12 H 2.158443 3.432455 3.913318 3.416089 2.166592 13 H 2.171207 3.054226 4.338676 4.871115 4.382813 14 H 3.054226 2.171207 3.109798 4.382813 4.871115 15 S 2.547871 2.547871 3.853644 4.807316 4.807316 16 O 3.747953 3.747953 5.072083 6.111418 6.111418 17 O 3.138646 3.138646 4.181132 4.992840 4.992840 18 H 2.173430 3.339669 4.523955 4.825605 4.121876 19 H 3.339669 2.173430 2.776968 4.121876 4.825605 6 7 8 9 10 6 C 0.000000 7 C 2.562600 0.000000 8 C 3.746238 2.643183 0.000000 9 H 3.913318 4.604996 2.825983 0.000000 10 H 3.417020 5.361318 4.709577 2.486886 0.000000 11 H 2.158832 4.709577 5.361317 4.313278 2.483222 12 H 1.088192 2.825983 4.604996 5.001473 4.313278 13 H 3.109799 1.106789 3.128689 5.163025 5.950701 14 H 4.338676 3.128689 1.106789 3.233021 5.231194 15 S 3.853644 1.786191 1.786191 4.376661 5.814459 16 O 5.072083 2.667609 2.667608 5.482093 7.119107 17 O 4.181131 2.639355 2.639355 4.666297 5.913078 18 H 2.776968 1.106120 3.627204 5.447103 5.892277 19 H 4.523955 3.627204 1.106120 2.662877 4.848504 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 5.231194 3.233021 0.000000 14 H 5.950701 5.163025 3.239925 0.000000 15 S 5.814459 4.376661 2.441780 2.441780 0.000000 16 O 7.119107 5.482093 2.806736 2.806736 1.444185 17 O 5.913078 4.666296 3.571130 3.571130 1.445176 18 H 4.848504 2.662877 1.746958 4.204648 2.445823 19 H 5.892277 5.447102 4.204648 1.746958 2.445823 16 17 18 19 16 O 0.000000 17 O 2.488539 0.000000 18 H 3.231473 2.842927 0.000000 19 H 3.231473 2.842927 4.514673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809115 0.7111608 0.6342815 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9649096946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.948068311764E-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 -0.000190075 -0.000001839 0.000938997 2 6 -0.000190075 0.000001843 0.000938998 3 6 -0.000404815 0.000038968 -0.000145003 4 6 -0.000663752 -0.000011824 -0.001388397 5 6 -0.000663753 0.000011820 -0.001388400 6 6 -0.000404816 -0.000038968 -0.000145007 7 6 -0.000203518 0.000136772 0.001432721 8 6 -0.000203517 -0.000136768 0.001432719 9 1 -0.000033497 0.000003300 -0.000013486 10 1 -0.000061806 0.000004177 -0.000204500 11 1 -0.000061806 -0.000004177 -0.000204501 12 1 -0.000033497 -0.000003300 -0.000013487 13 1 -0.000035331 0.000092137 0.000152735 14 1 -0.000035331 -0.000092136 0.000152735 15 16 0.000948164 0.000000000 0.000211111 16 8 -0.000794497 -0.000000002 -0.002224218 17 8 0.003084899 -0.000000002 0.000097404 18 1 -0.000026489 -0.000041443 0.000184790 19 1 -0.000026489 0.000041444 0.000184789 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084899 RMS 0.000693986 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 = 0.004916107 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.47714 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704326 0.711990 -0.340868 2 6 0 -0.704325 -0.711991 -0.340865 3 6 0 -1.884893 -1.412436 -0.121064 4 6 0 -3.067466 -0.697360 0.126970 5 6 0 -3.067467 0.697358 0.126968 6 6 0 -1.884894 1.412434 -0.121068 7 6 0 0.654240 1.322565 -0.453302 8 6 0 0.654242 -1.322566 -0.453298 9 1 0 -1.891634 -2.500609 -0.117114 10 1 0 -3.989254 -1.241652 0.329605 11 1 0 -3.989255 1.241650 0.329602 12 1 0 -1.891636 2.500606 -0.117120 13 1 0 0.893085 1.628446 -1.489959 14 1 0 0.893086 -1.628450 -1.489954 15 16 0 1.696408 0.000001 0.141782 16 8 0 2.967801 0.000000 -0.543501 17 8 0 1.681313 0.000003 1.586867 18 1 0 0.750362 2.254623 0.134762 19 1 0 0.750364 -2.254622 0.134769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423981 0.000000 3 C 2.440335 1.390207 0.000000 4 C 2.790981 2.409050 1.404042 0.000000 5 C 2.409050 2.790981 2.431302 1.394718 0.000000 6 C 1.390207 2.440335 2.824869 2.431302 1.404042 7 C 1.493702 2.449033 3.746706 4.274098 3.818207 8 C 2.449033 1.493702 2.562354 3.818207 4.274098 9 H 3.432281 2.158453 1.088201 2.166532 3.416013 10 H 3.880335 3.394234 2.158843 1.089498 2.156505 11 H 3.394234 3.880335 3.416959 2.156505 1.089498 12 H 2.158453 3.432281 3.913050 3.416013 2.166532 13 H 2.170720 3.057742 4.340276 4.869271 4.378053 14 H 3.057742 2.170720 3.104463 4.378053 4.869271 15 S 2.550176 2.550176 3.858728 4.814668 4.814668 16 O 3.745999 3.745999 5.071693 6.112307 6.112307 17 O 3.148707 3.148707 4.198790 5.016824 5.016823 18 H 2.173030 3.338134 4.522979 4.825980 4.123221 19 H 3.338133 2.173030 2.778364 4.123221 4.825980 6 7 8 9 10 6 C 0.000000 7 C 2.562354 0.000000 8 C 3.746706 2.645131 0.000000 9 H 3.913050 4.605557 2.825294 0.000000 10 H 3.416959 5.361920 4.709727 2.486873 0.000000 11 H 2.158843 4.709727 5.361920 4.313243 2.483302 12 H 1.088201 2.825294 4.605557 5.001215 4.313243 13 H 3.104463 1.106918 3.136907 5.166087 5.948572 14 H 4.340277 3.136907 1.106918 3.224906 5.224715 15 S 3.858728 1.785893 1.785893 4.381109 5.822691 16 O 5.071693 2.666435 2.666435 5.481694 7.120718 17 O 4.198789 2.639382 2.639382 4.682153 5.939507 18 H 2.778364 1.106251 3.626476 5.445715 5.892866 19 H 4.522978 3.626476 1.106251 2.665354 4.850572 11 12 13 14 15 11 H 0.000000 12 H 2.486873 0.000000 13 H 5.224715 3.224907 0.000000 14 H 5.948572 5.166088 3.256897 0.000000 15 S 5.822690 4.381109 2.441259 2.441259 0.000000 16 O 7.120718 5.481694 2.802154 2.802154 1.444318 17 O 5.939506 4.682153 3.569312 3.569312 1.445163 18 H 4.850572 2.665354 1.747050 4.211690 2.445071 19 H 5.892865 5.445715 4.211690 1.747050 2.445071 16 17 18 19 16 O 0.000000 17 O 2.488679 0.000000 18 H 3.234254 2.838765 0.000000 19 H 3.234254 2.838765 4.509245 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834242 0.7095334 0.6326972 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8738782028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.951579005015E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184193 -0.000001446 0.000903448 2 6 -0.000184193 0.000001449 0.000903448 3 6 -0.000384316 0.000038142 -0.000144356 4 6 -0.000623095 -0.000011825 -0.001341853 5 6 -0.000623096 0.000011821 -0.001341855 6 6 -0.000384317 -0.000038142 -0.000144360 7 6 -0.000196445 0.000132560 0.001396582 8 6 -0.000196445 -0.000132556 0.001396581 9 1 -0.000031765 0.000003234 -0.000013442 10 1 -0.000057130 0.000004133 -0.000197265 11 1 -0.000057130 -0.000004134 -0.000197265 12 1 -0.000031765 -0.000003234 -0.000013443 13 1 -0.000033730 0.000089769 0.000150511 14 1 -0.000033730 -0.000089768 0.000150511 15 16 0.000897992 0.000000000 0.000207462 16 8 -0.000807774 -0.000000002 -0.002142834 17 8 0.002983031 -0.000000002 0.000068111 18 1 -0.000025950 -0.000041962 0.000180009 19 1 -0.000025950 0.000041962 0.000180009 ------------------------------------------------------------------- Cartesian Forces: Max 0.002983031 RMS 0.000670799 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 = 0.005124149 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72144 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705585 0.711902 -0.334014 2 6 0 -0.705584 -0.711904 -0.334012 3 6 0 -1.887748 -1.412298 -0.122194 4 6 0 -3.072232 -0.697372 0.116760 5 6 0 -3.072232 0.697369 0.116758 6 6 0 -1.887749 1.412296 -0.122197 7 6 0 0.652681 1.323538 -0.442606 8 6 0 0.652682 -1.323539 -0.442602 9 1 0 -1.894472 -2.500481 -0.118357 10 1 0 -3.995595 -1.241691 0.311997 11 1 0 -3.995596 1.241688 0.311994 12 1 0 -1.894474 2.500478 -0.118363 13 1 0 0.890266 1.637021 -1.477417 14 1 0 0.890268 -1.637025 -1.477412 15 16 0 1.698849 0.000001 0.142331 16 8 0 2.963337 0.000000 -0.555885 17 8 0 1.698367 0.000003 1.587485 18 1 0 0.748038 2.251803 0.151793 19 1 0 0.748040 -2.251802 0.151801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423806 0.000000 3 C 2.440206 1.390299 0.000000 4 C 2.791105 2.409238 1.404001 0.000000 5 C 2.409238 2.791105 2.431213 1.394741 0.000000 6 C 1.390299 2.440206 2.824594 2.431213 1.404001 7 C 1.493578 2.449429 3.747165 4.274569 3.818370 8 C 2.449429 1.493578 2.562094 3.818370 4.274569 9 H 3.432108 2.158464 1.088210 2.166472 3.415940 10 H 3.880467 3.394433 2.158853 1.089495 2.156542 11 H 3.394433 3.880467 3.416897 2.156542 1.089495 12 H 2.158464 3.432108 3.912784 3.415940 2.166472 13 H 2.170243 3.061301 4.341928 4.867462 4.373298 14 H 3.061301 2.170243 3.099112 4.373298 4.867462 15 S 2.552452 2.552452 3.863709 4.821846 4.821846 16 O 3.743931 3.743931 5.071065 6.112845 6.112845 17 O 3.158788 3.158788 4.216375 5.040632 5.040632 18 H 2.172630 3.336552 4.521955 4.826315 4.124555 19 H 3.336552 2.172630 2.779787 4.124555 4.826315 6 7 8 9 10 6 C 0.000000 7 C 2.562094 0.000000 8 C 3.747165 2.647077 0.000000 9 H 3.912784 4.606109 2.824591 0.000000 10 H 3.416897 5.362489 4.709840 2.486860 0.000000 11 H 2.158853 4.709840 5.362489 4.313207 2.483380 12 H 1.088210 2.824591 4.606109 5.000959 4.313207 13 H 3.099112 1.107047 3.145188 5.169210 5.946480 14 H 4.341929 3.145188 1.107047 3.216731 5.218230 15 S 3.863708 1.785601 1.785601 4.385467 5.830719 16 O 5.071065 2.665280 2.665280 5.481071 7.121920 17 O 4.216374 2.639408 2.639408 4.697957 5.965725 18 H 2.779787 1.106381 3.625668 5.444266 5.893405 19 H 4.521954 3.625668 1.106381 2.667901 4.852634 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 5.218230 3.216732 0.000000 14 H 5.946480 5.169210 3.274046 0.000000 15 S 5.830719 4.385467 2.440743 2.440742 0.000000 16 O 7.121920 5.481071 2.797621 2.797620 1.444449 17 O 5.965725 4.697957 3.567419 3.567419 1.445155 18 H 4.852634 2.667900 1.747144 4.218711 2.444329 19 H 5.893404 5.444266 4.218711 1.747144 2.444329 16 17 18 19 16 O 0.000000 17 O 2.488812 0.000000 18 H 3.237124 2.834596 0.000000 19 H 3.237124 2.834596 4.503604 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858450 0.7079460 0.6311529 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7849163860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.954973880911E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.90D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178239 -0.000001092 0.000868881 2 6 -0.000178239 0.000001095 0.000868882 3 6 -0.000364442 0.000037325 -0.000143285 4 6 -0.000584087 -0.000011866 -0.001296170 5 6 -0.000584088 0.000011862 -0.001296173 6 6 -0.000364443 -0.000037325 -0.000143288 7 6 -0.000189430 0.000128306 0.001360330 8 6 -0.000189429 -0.000128302 0.001360328 9 1 -0.000030081 0.000003168 -0.000013348 10 1 -0.000052667 0.000004092 -0.000190197 11 1 -0.000052667 -0.000004093 -0.000190198 12 1 -0.000030081 -0.000003168 -0.000013348 13 1 -0.000032200 0.000087341 0.000148231 14 1 -0.000032201 -0.000087340 0.000148231 15 16 0.000849745 0.000000000 0.000203376 16 8 -0.000818812 -0.000000002 -0.002062613 17 8 0.002882138 -0.000000002 0.000040033 18 1 -0.000025389 -0.000042445 0.000175164 19 1 -0.000025389 0.000042445 0.000175163 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882138 RMS 0.000648014 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 = 0.005345821 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96574 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706842 0.711815 -0.327196 2 6 0 -0.706841 -0.711817 -0.327194 3 6 0 -1.890546 -1.412162 -0.123352 4 6 0 -3.076857 -0.697384 0.106559 5 6 0 -3.076858 0.697381 0.106557 6 6 0 -1.890547 1.412160 -0.123355 7 6 0 0.651122 1.324510 -0.431830 8 6 0 0.651123 -1.324511 -0.431826 9 1 0 -1.897249 -2.500354 -0.119632 10 1 0 -4.001728 -1.241729 0.294432 11 1 0 -4.001729 1.241727 0.294429 12 1 0 -1.897252 2.500352 -0.119639 13 1 0 0.887499 1.645681 -1.464694 14 1 0 0.887501 -1.645685 -1.464689 15 16 0 1.701232 0.000001 0.142885 16 8 0 2.958660 0.000000 -0.568224 17 8 0 1.715411 0.000003 1.587965 18 1 0 0.745690 2.248874 0.168981 19 1 0 0.745692 -2.248873 0.168988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423632 0.000000 3 C 2.440079 1.390393 0.000000 4 C 2.791229 2.409424 1.403959 0.000000 5 C 2.409424 2.791229 2.431125 1.394766 0.000000 6 C 1.390393 2.440079 2.824321 2.431125 1.403959 7 C 1.493455 2.449824 3.747614 4.275014 3.818506 8 C 2.449824 1.493455 2.561820 3.818506 4.275014 9 H 3.431935 2.158476 1.088219 2.166411 3.415867 10 H 3.880597 3.394629 2.158861 1.089493 2.156579 11 H 3.394629 3.880597 3.416835 2.156579 1.089493 12 H 2.158476 3.431935 3.912521 3.415867 2.166411 13 H 2.169777 3.064902 4.343632 4.865687 4.368550 14 H 3.064902 2.169777 3.093746 4.368550 4.865687 15 S 2.554696 2.554696 3.868586 4.828851 4.828851 16 O 3.741748 3.741748 5.070199 6.113031 6.113031 17 O 3.168884 3.168884 4.233880 5.064262 5.064262 18 H 2.172232 3.334925 4.520883 4.826614 4.125881 19 H 3.334925 2.172231 2.781240 4.125881 4.826614 6 7 8 9 10 6 C 0.000000 7 C 2.561820 0.000000 8 C 3.747614 2.649021 0.000000 9 H 3.912521 4.606652 2.823876 0.000000 10 H 3.416835 5.363027 4.709918 2.486848 0.000000 11 H 2.158861 4.709918 5.363027 4.313171 2.483456 12 H 1.088219 2.823876 4.606652 5.000705 4.313171 13 H 3.093746 1.107174 3.153526 5.172390 5.944427 14 H 4.343632 3.153527 1.107174 3.208500 5.211741 15 S 3.868585 1.785316 1.785316 4.389733 5.838546 16 O 5.070199 2.664144 2.664144 5.480225 7.122716 17 O 4.233880 2.639432 2.639432 4.713702 5.991729 18 H 2.781240 1.106511 3.624775 5.442756 5.893898 19 H 4.520883 3.624775 1.106511 2.670521 4.854696 11 12 13 14 15 11 H 0.000000 12 H 2.486848 0.000000 13 H 5.211741 3.208500 0.000000 14 H 5.944427 5.172391 3.291366 0.000000 15 S 5.838546 4.389733 2.440233 2.440233 0.000000 16 O 7.122716 5.480225 2.793140 2.793140 1.444577 17 O 5.991728 4.713702 3.565449 3.565449 1.445149 18 H 4.854696 2.670521 1.747240 4.225705 2.443598 19 H 5.893897 5.442756 4.225704 1.747240 2.443598 16 17 18 19 16 O 0.000000 17 O 2.488940 0.000000 18 H 3.240084 2.830424 0.000000 19 H 3.240084 2.830424 4.497747 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881761 0.7063985 0.6296482 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6980313715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.958254884549E-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 -0.000172321 -0.000000617 0.000835260 2 6 -0.000172321 0.000000620 0.000835261 3 6 -0.000345025 0.000036515 -0.000141892 4 6 -0.000546769 -0.000011790 -0.001251300 5 6 -0.000546770 0.000011786 -0.001251302 6 6 -0.000345026 -0.000036515 -0.000141895 7 6 -0.000182473 0.000123997 0.001324008 8 6 -0.000182472 -0.000123993 0.001324007 9 1 -0.000028446 0.000003104 -0.000013213 10 1 -0.000048407 0.000004054 -0.000183288 11 1 -0.000048407 -0.000004054 -0.000183288 12 1 -0.000028446 -0.000003104 -0.000013213 13 1 -0.000030738 0.000084861 0.000145901 14 1 -0.000030738 -0.000084861 0.000145901 15 16 0.000803361 0.000000000 0.000198940 16 8 -0.000827720 -0.000000002 -0.001983606 17 8 0.002782339 -0.000000002 0.000013200 18 1 -0.000024811 -0.000042893 0.000170260 19 1 -0.000024811 0.000042893 0.000170259 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782339 RMS 0.000625633 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 = 0.005582806 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21005 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708095 0.711728 -0.320411 2 6 0 -0.708095 -0.711730 -0.320409 3 6 0 -1.893285 -1.412027 -0.124537 4 6 0 -3.081343 -0.697397 0.096365 5 6 0 -3.081344 0.697395 0.096363 6 6 0 -1.893286 1.412025 -0.124541 7 6 0 0.649566 1.325479 -0.420975 8 6 0 0.649567 -1.325480 -0.420971 9 1 0 -1.899966 -2.500228 -0.120937 10 1 0 -4.007655 -1.241767 0.276909 11 1 0 -4.007656 1.241764 0.276906 12 1 0 -1.899968 2.500226 -0.120944 13 1 0 0.884782 1.654423 -1.451791 14 1 0 0.884784 -1.654427 -1.451786 15 16 0 1.703555 0.000001 0.143446 16 8 0 2.953772 0.000000 -0.580517 17 8 0 1.732443 0.000003 1.588305 18 1 0 0.743319 2.245835 0.186319 19 1 0 0.743321 -2.245834 0.186326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423457 0.000000 3 C 2.439954 1.390489 0.000000 4 C 2.791351 2.409609 1.403914 0.000000 5 C 2.409609 2.791351 2.431036 1.394792 0.000000 6 C 1.390489 2.439954 2.824051 2.431036 1.403914 7 C 1.493334 2.450219 3.748053 4.275435 3.818614 8 C 2.450219 1.493334 2.561535 3.818614 4.275435 9 H 3.431765 2.158489 1.088228 2.166350 3.415796 10 H 3.880725 3.394824 2.158867 1.089490 2.156617 11 H 3.394824 3.880725 3.416771 2.156617 1.089490 12 H 2.158489 3.431765 3.912260 3.415796 2.166350 13 H 2.169321 3.068544 4.345386 4.863949 4.363810 14 H 3.068544 2.169321 3.088368 4.363810 4.863949 15 S 2.556908 2.556908 3.873358 4.835683 4.835683 16 O 3.739450 3.739450 5.069093 6.112867 6.112867 17 O 3.178989 3.178989 4.251301 5.087709 5.087709 18 H 2.171834 3.333251 4.519764 4.826878 4.127203 19 H 3.333251 2.171834 2.782726 4.127203 4.826878 6 7 8 9 10 6 C 0.000000 7 C 2.561535 0.000000 8 C 3.748053 2.650958 0.000000 9 H 3.912260 4.607187 2.823150 0.000000 10 H 3.416771 5.363534 4.709964 2.486837 0.000000 11 H 2.158867 4.709964 5.363534 4.313136 2.483531 12 H 1.088228 2.823150 4.607187 5.000454 4.313136 13 H 3.088368 1.107299 3.161919 5.175628 5.942412 14 H 4.345386 3.161919 1.107299 3.200214 5.205251 15 S 3.873357 1.785037 1.785037 4.393906 5.846172 16 O 5.069093 2.663027 2.663027 5.479154 7.123106 17 O 4.251300 2.639453 2.639454 4.729383 6.017514 18 H 2.782726 1.106640 3.623793 5.441184 5.894347 19 H 4.519764 3.623793 1.106640 2.673218 4.856762 11 12 13 14 15 11 H 0.000000 12 H 2.486837 0.000000 13 H 5.205251 3.200215 0.000000 14 H 5.942413 5.175628 3.308849 0.000000 15 S 5.846172 4.393906 2.439730 2.439730 0.000000 16 O 7.123106 5.479154 2.788719 2.788718 1.444702 17 O 6.017514 4.729382 3.563399 3.563399 1.445147 18 H 4.856762 2.673218 1.747337 4.232664 2.442880 19 H 5.894347 5.441183 4.232664 1.747337 2.442880 16 17 18 19 16 O 0.000000 17 O 2.489062 0.000000 18 H 3.243133 2.826250 0.000000 19 H 3.243133 2.826250 4.491669 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904199 0.7048907 0.6281829 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6132296147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.961423963380E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166375 -0.000000175 0.000802521 2 6 -0.000166375 0.000000178 0.000802521 3 6 -0.000326239 0.000035714 -0.000140193 4 6 -0.000511006 -0.000011746 -0.001207246 5 6 -0.000511007 0.000011743 -0.001207248 6 6 -0.000326240 -0.000035714 -0.000140196 7 6 -0.000175589 0.000119656 0.001287658 8 6 -0.000175589 -0.000119652 0.001287657 9 1 -0.000026860 0.000003039 -0.000013043 10 1 -0.000044345 0.000004016 -0.000176527 11 1 -0.000044345 -0.000004017 -0.000176528 12 1 -0.000026860 -0.000003039 -0.000013043 13 1 -0.000029338 0.000082333 0.000143523 14 1 -0.000029338 -0.000082333 0.000143523 15 16 0.000758787 0.000000000 0.000194229 16 8 -0.000834576 -0.000000002 -0.001905876 17 8 0.002683732 -0.000000001 -0.000012342 18 1 -0.000024218 -0.000043303 0.000165305 19 1 -0.000024218 0.000043303 0.000165304 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683732 RMS 0.000603660 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 = 0.005835668 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45435 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709345 0.711641 -0.313658 2 6 0 -0.709344 -0.711643 -0.313656 3 6 0 -1.895965 -1.411893 -0.125749 4 6 0 -3.085690 -0.697411 0.086180 5 6 0 -3.085690 0.697408 0.086179 6 6 0 -1.895966 1.411891 -0.125752 7 6 0 0.648012 1.326444 -0.410043 8 6 0 0.648013 -1.326445 -0.410039 9 1 0 -1.902621 -2.500104 -0.122270 10 1 0 -4.013378 -1.241803 0.259428 11 1 0 -4.013379 1.241800 0.259425 12 1 0 -1.902623 2.500102 -0.122277 13 1 0 0.882115 1.663243 -1.438707 14 1 0 0.882117 -1.663247 -1.438702 15 16 0 1.705820 0.000001 0.144011 16 8 0 2.948673 0.000000 -0.592759 17 8 0 1.749458 0.000003 1.588501 18 1 0 0.740928 2.242682 0.203805 19 1 0 0.740930 -2.242681 0.203812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423284 0.000000 3 C 2.439831 1.390586 0.000000 4 C 2.791472 2.409791 1.403868 0.000000 5 C 2.409791 2.791472 2.430949 1.394819 0.000000 6 C 1.390586 2.439831 2.823784 2.430949 1.403868 7 C 1.493214 2.450613 3.748484 4.275833 3.818698 8 C 2.450613 1.493214 2.561239 3.818698 4.275833 9 H 3.431595 2.158502 1.088237 2.166288 3.415727 10 H 3.880852 3.395016 2.158873 1.089488 2.156655 11 H 3.395016 3.880852 3.416708 2.156655 1.089488 12 H 2.158502 3.431595 3.912002 3.415727 2.166288 13 H 2.168876 3.072225 4.347189 4.862247 4.359081 14 H 3.072225 2.168876 3.082979 4.359081 4.862247 15 S 2.559084 2.559084 3.878023 4.842343 4.842343 16 O 3.737034 3.737034 5.067746 6.112354 6.112354 17 O 3.189098 3.189099 4.268631 5.110969 5.110969 18 H 2.171439 3.331530 4.518598 4.827109 4.128524 19 H 3.331530 2.171439 2.784247 4.128524 4.827109 6 7 8 9 10 6 C 0.000000 7 C 2.561239 0.000000 8 C 3.748484 2.652889 0.000000 9 H 3.912002 4.607712 2.822414 0.000000 10 H 3.416708 5.364013 4.709980 2.486827 0.000000 11 H 2.158873 4.709980 5.364013 4.313101 2.483603 12 H 1.088237 2.822414 4.607712 5.000206 4.313101 13 H 3.082979 1.107423 3.170362 5.178921 5.940438 14 H 4.347189 3.170362 1.107423 3.191878 5.198762 15 S 3.878023 1.784765 1.784765 4.397985 5.853599 16 O 5.067746 2.661932 2.661932 5.477858 7.123093 17 O 4.268631 2.639472 2.639472 4.744993 6.043078 18 H 2.784247 1.106768 3.622721 5.439550 5.894757 19 H 4.518598 3.622721 1.106768 2.675996 4.858836 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 5.198762 3.191878 0.000000 14 H 5.940438 5.178921 3.326490 0.000000 15 S 5.853599 4.397985 2.439234 2.439234 0.000000 16 O 7.123093 5.477859 2.784361 2.784361 1.444824 17 O 6.043078 4.744992 3.561269 3.561269 1.445149 18 H 4.858836 2.675996 1.747435 4.239581 2.442173 19 H 5.894756 5.439549 4.239581 1.747435 2.442174 16 17 18 19 16 O 0.000000 17 O 2.489179 0.000000 18 H 3.246271 2.822078 0.000000 19 H 3.246271 2.822078 4.485363 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925781 0.7034226 0.6267567 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5305163432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.964483065575E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160442 0.000000280 0.000770636 2 6 -0.000160442 -0.000000277 0.000770636 3 6 -0.000308034 0.000034922 -0.000138240 4 6 -0.000476783 -0.000011687 -0.001163987 5 6 -0.000476783 0.000011683 -0.001163988 6 6 -0.000308035 -0.000034923 -0.000138243 7 6 -0.000168786 0.000115290 0.001251314 8 6 -0.000168785 -0.000115286 0.001251312 9 1 -0.000025326 0.000002976 -0.000012844 10 1 -0.000040475 0.000003980 -0.000169913 11 1 -0.000040475 -0.000003981 -0.000169913 12 1 -0.000025326 -0.000002976 -0.000012845 13 1 -0.000027999 0.000079760 0.000141101 14 1 -0.000027999 -0.000079760 0.000141101 15 16 0.000715978 0.000000000 0.000189302 16 8 -0.000839461 -0.000000002 -0.001829467 17 8 0.002586399 -0.000000002 -0.000036571 18 1 -0.000023614 -0.000043674 0.000160306 19 1 -0.000023614 0.000043674 0.000160306 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586399 RMS 0.000582093 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 = 0.006105669 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.69865 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710589 0.711555 -0.306938 2 6 0 -0.710588 -0.711557 -0.306936 3 6 0 -1.898583 -1.411762 -0.126986 4 6 0 -3.089897 -0.697425 0.076004 5 6 0 -3.089898 0.697423 0.076003 6 6 0 -1.898585 1.411759 -0.126989 7 6 0 0.646460 1.327404 -0.399036 8 6 0 0.646461 -1.327405 -0.399031 9 1 0 -1.905213 -2.499981 -0.123630 10 1 0 -4.018897 -1.241839 0.241988 11 1 0 -4.018898 1.241836 0.241985 12 1 0 -1.905215 2.499979 -0.123637 13 1 0 0.879496 1.672138 -1.425442 14 1 0 0.879498 -1.672142 -1.425437 15 16 0 1.708025 0.000001 0.144581 16 8 0 2.943363 0.000000 -0.604950 17 8 0 1.766453 0.000003 1.588553 18 1 0 0.738516 2.239414 0.221434 19 1 0 0.738518 -2.239413 0.221441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423111 0.000000 3 C 2.439710 1.390684 0.000000 4 C 2.791591 2.409970 1.403820 0.000000 5 C 2.409970 2.791591 2.430862 1.394848 0.000000 6 C 1.390684 2.439710 2.823521 2.430862 1.403820 7 C 1.493096 2.451005 3.748905 4.276209 3.818758 8 C 2.451005 1.493096 2.560933 3.818758 4.276209 9 H 3.431428 2.158517 1.088245 2.166227 3.415659 10 H 3.880976 3.395207 2.158876 1.089485 2.156693 11 H 3.395207 3.880976 3.416643 2.156693 1.089485 12 H 2.158517 3.431428 3.911748 3.415659 2.166227 13 H 2.168442 3.075943 4.349041 4.860582 4.354365 14 H 3.075943 2.168442 3.077582 4.354365 4.860582 15 S 2.561224 2.561224 3.882582 4.848831 4.848831 16 O 3.734499 3.734499 5.066159 6.111492 6.111492 17 O 3.199208 3.199208 4.285865 5.134038 5.134038 18 H 2.171045 3.329761 4.517386 4.827310 4.129848 19 H 3.329761 2.171045 2.785806 4.129848 4.827310 6 7 8 9 10 6 C 0.000000 7 C 2.560933 0.000000 8 C 3.748905 2.654810 0.000000 9 H 3.911748 4.608228 2.821670 0.000000 10 H 3.416643 5.364465 4.709968 2.486818 0.000000 11 H 2.158876 4.709968 5.364465 4.313066 2.483674 12 H 1.088245 2.821670 4.608228 4.999961 4.313066 13 H 3.077582 1.107546 3.178850 5.182268 5.938505 14 H 4.349041 3.178850 1.107546 3.183494 5.192277 15 S 3.882582 1.784500 1.784500 4.401970 5.860827 16 O 5.066159 2.660858 2.660858 5.476337 7.122678 17 O 4.285865 2.639486 2.639486 4.760528 6.068417 18 H 2.785805 1.106896 3.621554 5.437853 5.895127 19 H 4.517386 3.621554 1.106896 2.678859 4.860924 11 12 13 14 15 11 H 0.000000 12 H 2.486818 0.000000 13 H 5.192278 3.183494 0.000000 14 H 5.938506 5.182269 3.344280 0.000000 15 S 5.860827 4.401970 2.438745 2.438745 0.000000 16 O 7.122678 5.476337 2.780072 2.780072 1.444942 17 O 6.068417 4.760527 3.559058 3.559058 1.445154 18 H 4.860924 2.678859 1.747535 4.246449 2.441480 19 H 5.895127 5.437853 4.246449 1.747535 2.441480 16 17 18 19 16 O 0.000000 17 O 2.489291 0.000000 18 H 3.249497 2.817912 0.000000 19 H 3.249497 2.817912 4.478827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946527 0.7019939 0.6253694 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4498960485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.967434138217E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154533 0.000000739 0.000739576 2 6 -0.000154533 -0.000000737 0.000739576 3 6 -0.000290419 0.000034142 -0.000136064 4 6 -0.000444054 -0.000011621 -0.001121514 5 6 -0.000444054 0.000011618 -0.001121516 6 6 -0.000290420 -0.000034142 -0.000136067 7 6 -0.000162071 0.000110911 0.001215008 8 6 -0.000162071 -0.000110908 0.001215007 9 1 -0.000023842 0.000002914 -0.000012622 10 1 -0.000036790 0.000003945 -0.000163440 11 1 -0.000036790 -0.000003946 -0.000163441 12 1 -0.000023842 -0.000002914 -0.000012622 13 1 -0.000026716 0.000077148 0.000138636 14 1 -0.000026716 -0.000077147 0.000138636 15 16 0.000674890 0.000000000 0.000184202 16 8 -0.000842448 -0.000000002 -0.001754421 17 8 0.002490410 -0.000000001 -0.000059473 18 1 -0.000023000 -0.000044005 0.000155269 19 1 -0.000023000 0.000044005 0.000155268 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490410 RMS 0.000560935 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 = 0.006393865 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94295 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711827 0.711469 -0.300250 2 6 0 -0.711826 -0.711471 -0.300248 3 6 0 -1.901140 -1.411631 -0.128247 4 6 0 -3.093966 -0.697440 0.065838 5 6 0 -3.093967 0.697438 0.065836 6 6 0 -1.901142 1.411629 -0.128250 7 6 0 0.644912 1.328359 -0.387953 8 6 0 0.644913 -1.328360 -0.387949 9 1 0 -1.907741 -2.499861 -0.125015 10 1 0 -4.024215 -1.241873 0.224590 11 1 0 -4.024216 1.241870 0.224587 12 1 0 -1.907743 2.499858 -0.125022 13 1 0 0.876926 1.681105 -1.411997 14 1 0 0.876927 -1.681108 -1.411992 15 16 0 1.710171 0.000001 0.145155 16 8 0 2.937844 0.000000 -0.617085 17 8 0 1.783424 0.000003 1.588458 18 1 0 0.736086 2.236028 0.239202 19 1 0 0.736088 -2.236026 0.239208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422940 0.000000 3 C 2.439592 1.390783 0.000000 4 C 2.791708 2.410147 1.403770 0.000000 5 C 2.410147 2.791708 2.430777 1.394878 0.000000 6 C 1.390783 2.439592 2.823261 2.430777 1.403770 7 C 1.492979 2.451395 3.749317 4.276564 3.818796 8 C 2.451395 1.492979 2.560619 3.818796 4.276564 9 H 3.431262 2.158531 1.088254 2.166166 3.415592 10 H 3.881098 3.395394 2.158879 1.089483 2.156732 11 H 3.395394 3.881098 3.416579 2.156732 1.089483 12 H 2.158531 3.431262 3.911497 3.415592 2.166166 13 H 2.168019 3.079697 4.350940 4.858956 4.349664 14 H 3.079697 2.168019 3.072178 4.349664 4.858956 15 S 2.563327 2.563327 3.887033 4.855147 4.855147 16 O 3.731845 3.731845 5.064330 6.110281 6.110281 17 O 3.209312 3.209312 4.303000 5.156912 5.156912 18 H 2.170654 3.327943 4.516127 4.827483 4.131176 19 H 3.327943 2.170654 2.787404 4.131176 4.827483 6 7 8 9 10 6 C 0.000000 7 C 2.560619 0.000000 8 C 3.749317 2.656718 0.000000 9 H 3.911497 4.608735 2.820921 0.000000 10 H 3.416579 5.364891 4.709930 2.486809 0.000000 11 H 2.158879 4.709930 5.364891 4.313031 2.483743 12 H 1.088254 2.820921 4.608735 4.999719 4.313031 13 H 3.072178 1.107667 3.187378 5.185669 5.936615 14 H 4.350941 3.187378 1.107667 3.175066 5.185800 15 S 3.887033 1.784241 1.784241 4.405858 5.867857 16 O 5.064330 2.659807 2.659807 5.474589 7.121863 17 O 4.302999 2.639496 2.639496 4.775983 6.093527 18 H 2.787404 1.107022 3.620288 5.436094 5.895462 19 H 4.516126 3.620288 1.107022 2.681809 4.863028 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 5.185800 3.175066 0.000000 14 H 5.936615 5.185669 3.362213 0.000000 15 S 5.867857 4.405858 2.438264 2.438264 0.000000 16 O 7.121863 5.474589 2.775857 2.775856 1.445057 17 O 6.093526 4.775982 3.556765 3.556765 1.445161 18 H 4.863028 2.681809 1.747636 4.253261 2.440800 19 H 5.895462 5.436093 4.253261 1.747636 2.440800 16 17 18 19 16 O 0.000000 17 O 2.489398 0.000000 18 H 3.252812 2.813755 0.000000 19 H 3.252812 2.813755 4.472054 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966456 0.7006045 0.6240207 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3713725279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.970279125364E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148662 0.000001205 0.000709319 2 6 -0.000148662 -0.000001203 0.000709320 3 6 -0.000273390 0.000033371 -0.000133692 4 6 -0.000412782 -0.000011544 -0.001079823 5 6 -0.000412783 0.000011541 -0.001079824 6 6 -0.000273390 -0.000033371 -0.000133695 7 6 -0.000155450 0.000106528 0.001178773 8 6 -0.000155450 -0.000106524 0.001178771 9 1 -0.000022410 0.000002852 -0.000012379 10 1 -0.000033285 0.000003912 -0.000157106 11 1 -0.000033285 -0.000003912 -0.000157107 12 1 -0.000022410 -0.000002852 -0.000012379 13 1 -0.000025489 0.000074500 0.000136132 14 1 -0.000025489 -0.000074500 0.000136132 15 16 0.000635484 0.000000000 0.000178969 16 8 -0.000843611 -0.000000002 -0.001680769 17 8 0.002395821 -0.000000002 -0.000081042 18 1 -0.000022378 -0.000044296 0.000150200 19 1 -0.000022378 0.000044296 0.000150200 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395821 RMS 0.000540184 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 = 0.006701602 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.18726 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713058 0.711384 -0.293594 2 6 0 -0.713057 -0.711386 -0.293592 3 6 0 -1.903635 -1.411503 -0.129531 4 6 0 -3.097897 -0.697456 0.055680 5 6 0 -3.097898 0.697453 0.055678 6 6 0 -1.903636 1.411501 -0.129535 7 6 0 0.643368 1.329306 -0.376797 8 6 0 0.643369 -1.329307 -0.376793 9 1 0 -1.910205 -2.499741 -0.126423 10 1 0 -4.029332 -1.241907 0.207234 11 1 0 -4.029334 1.241904 0.207230 12 1 0 -1.910207 2.499739 -0.126430 13 1 0 0.874402 1.690138 -1.398371 14 1 0 0.874404 -1.690142 -1.398366 15 16 0 1.712258 0.000001 0.145732 16 8 0 2.932115 0.000000 -0.629162 17 8 0 1.800369 0.000003 1.588215 18 1 0 0.733637 2.232521 0.257104 19 1 0 0.733639 -2.232520 0.257111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422770 0.000000 3 C 2.439476 1.390883 0.000000 4 C 2.791824 2.410321 1.403720 0.000000 5 C 2.410321 2.791824 2.430692 1.394909 0.000000 6 C 1.390883 2.439476 2.823004 2.430692 1.403720 7 C 1.492863 2.451782 3.749720 4.276899 3.818814 8 C 2.451782 1.492863 2.560298 3.818814 4.276899 9 H 3.431098 2.158547 1.088262 2.166104 3.415527 10 H 3.881218 3.395580 2.158880 1.089480 2.156770 11 H 3.395580 3.881218 3.416514 2.156770 1.089480 12 H 2.158547 3.431098 3.911249 3.415527 2.166104 13 H 2.167607 3.083485 4.352887 4.857369 4.344980 14 H 3.083486 2.167608 3.066770 4.344980 4.857369 15 S 2.565391 2.565391 3.891375 4.861291 4.861291 16 O 3.729069 3.729069 5.062258 6.108723 6.108723 17 O 3.219407 3.219407 4.320029 5.179587 5.179587 18 H 2.170266 3.326076 4.514821 4.827628 4.132513 19 H 3.326075 2.170266 2.789046 4.132513 4.827628 6 7 8 9 10 6 C 0.000000 7 C 2.560298 0.000000 8 C 3.749720 2.658613 0.000000 9 H 3.911249 4.609233 2.820167 0.000000 10 H 3.416514 5.365292 4.709869 2.486801 0.000000 11 H 2.158880 4.709869 5.365292 4.312997 2.483811 12 H 1.088262 2.820167 4.609233 4.999480 4.312997 13 H 3.066771 1.107786 3.195942 5.189121 5.934768 14 H 4.352887 3.195942 1.107786 3.166597 5.179333 15 S 3.891375 1.783989 1.783989 4.409651 5.874690 16 O 5.062258 2.658779 2.658779 5.472615 7.120649 17 O 4.320029 2.639502 2.639502 4.791353 6.118404 18 H 2.789046 1.107148 3.618922 5.434271 5.895763 19 H 4.514821 3.618922 1.107148 2.684849 4.865152 11 12 13 14 15 11 H 0.000000 12 H 2.486801 0.000000 13 H 5.179333 3.166597 0.000000 14 H 5.934768 5.189121 3.380280 0.000000 15 S 5.874690 4.409651 2.437790 2.437790 0.000000 16 O 7.120649 5.472615 2.771720 2.771719 1.445168 17 O 6.118404 4.791353 3.554387 3.554387 1.445172 18 H 4.865152 2.684849 1.747739 4.260010 2.440133 19 H 5.895763 5.434271 4.260010 1.747739 2.440133 16 17 18 19 16 O 0.000000 17 O 2.489501 0.000000 18 H 3.256213 2.809611 0.000000 19 H 3.256213 2.809611 4.465041 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985584 0.6992544 0.6227105 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2949495351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.973019965880E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142850 0.000001694 0.000679848 2 6 -0.000142850 -0.000001692 0.000679847 3 6 -0.000256919 0.000032608 -0.000131150 4 6 -0.000382945 -0.000011432 -0.001038908 5 6 -0.000382945 0.000011429 -0.001038910 6 6 -0.000256919 -0.000032608 -0.000131151 7 6 -0.000148933 0.000102153 0.001142636 8 6 -0.000148933 -0.000102150 0.001142635 9 1 -0.000021028 0.000002792 -0.000012118 10 1 -0.000029962 0.000003877 -0.000150908 11 1 -0.000029962 -0.000003877 -0.000150909 12 1 -0.000021028 -0.000002792 -0.000012118 13 1 -0.000024317 0.000071822 0.000133591 14 1 -0.000024317 -0.000071821 0.000133591 15 16 0.000597754 0.000000000 0.000173622 16 8 -0.000843031 -0.000000002 -0.001608534 17 8 0.002302682 -0.000000001 -0.000101271 18 1 -0.000021750 -0.000044543 0.000145104 19 1 -0.000021749 0.000044544 0.000145103 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302682 RMS 0.000519840 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 = 0.007030022 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43156 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714281 0.711300 -0.286968 2 6 0 -0.714280 -0.711301 -0.286966 3 6 0 -1.906066 -1.411377 -0.130839 4 6 0 -3.101690 -0.697472 0.045533 5 6 0 -3.101691 0.697469 0.045531 6 6 0 -1.906068 1.411375 -0.130843 7 6 0 0.641827 1.330246 -0.365569 8 6 0 0.641829 -1.330246 -0.365565 9 1 0 -1.912603 -2.499624 -0.127855 10 1 0 -4.034251 -1.241940 0.189918 11 1 0 -4.034252 1.241936 0.189915 12 1 0 -1.912605 2.499622 -0.127862 13 1 0 0.871926 1.699236 -1.384564 14 1 0 0.871927 -1.699239 -1.384559 15 16 0 1.714287 0.000001 0.146311 16 8 0 2.926177 0.000000 -0.641180 17 8 0 1.817282 0.000003 1.587823 18 1 0 0.731171 2.228893 0.275136 19 1 0 0.731173 -2.228891 0.275143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422601 0.000000 3 C 2.439362 1.390984 0.000000 4 C 2.791938 2.410492 1.403668 0.000000 5 C 2.410492 2.791938 2.430608 1.394941 0.000000 6 C 1.390984 2.439362 2.822752 2.430608 1.403668 7 C 1.492750 2.452167 3.750114 4.277215 3.818813 8 C 2.452167 1.492750 2.559970 3.818813 4.277215 9 H 3.430936 2.158562 1.088271 2.166043 3.415464 10 H 3.881335 3.395762 2.158880 1.089478 2.156808 11 H 3.395762 3.881335 3.416450 2.156808 1.089478 12 H 2.158562 3.430936 3.911005 3.415464 2.166043 13 H 2.167207 3.087306 4.354880 4.855822 4.340315 14 H 3.087306 2.167207 3.061360 4.340315 4.855822 15 S 2.567415 2.567415 3.895608 4.867264 4.867264 16 O 3.726171 3.726171 5.059942 6.106818 6.106818 17 O 3.229489 3.229489 4.336948 5.202059 5.202059 18 H 2.169880 3.324158 4.513469 4.827748 4.133861 19 H 3.324158 2.169880 2.790732 4.133861 4.827748 6 7 8 9 10 6 C 0.000000 7 C 2.559970 0.000000 8 C 3.750114 2.660492 0.000000 9 H 3.911005 4.609721 2.819410 0.000000 10 H 3.416450 5.365670 4.709785 2.486793 0.000000 11 H 2.158880 4.709785 5.365670 4.312963 2.483876 12 H 1.088271 2.819410 4.609721 4.999246 4.312963 13 H 3.061360 1.107903 3.204538 5.192623 5.932965 14 H 4.354880 3.204538 1.107903 3.158090 5.172880 15 S 3.895607 1.783744 1.783744 4.413346 5.881327 16 O 5.059942 2.657775 2.657775 5.470413 7.119038 17 O 4.336948 2.639504 2.639504 4.806634 6.143045 18 H 2.790732 1.107272 3.617451 5.432385 5.896031 19 H 4.513469 3.617451 1.107272 2.687984 4.867299 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 5.172880 3.158090 0.000000 14 H 5.932965 5.192624 3.398475 0.000000 15 S 5.881327 4.413346 2.437324 2.437324 0.000000 16 O 7.119038 5.470413 2.767665 2.767665 1.445276 17 O 6.143045 4.806634 3.551925 3.551925 1.445186 18 H 4.867299 2.687983 1.747842 4.266687 2.439481 19 H 5.896031 5.432385 4.266687 1.747842 2.439481 16 17 18 19 16 O 0.000000 17 O 2.489599 0.000000 18 H 3.259700 2.805482 0.000000 19 H 3.259700 2.805482 4.457783 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003930 0.6979434 0.6214386 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2206293890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.975658590801E-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 -0.000137083 0.000002164 0.000651147 2 6 -0.000137083 -0.000002162 0.000651148 3 6 -0.000241064 0.000031862 -0.000128446 4 6 -0.000354474 -0.000011341 -0.000998770 5 6 -0.000354474 0.000011338 -0.000998771 6 6 -0.000241064 -0.000031862 -0.000128446 7 6 -0.000142517 0.000097791 0.001106619 8 6 -0.000142517 -0.000097787 0.001106617 9 1 -0.000019698 0.000002733 -0.000011842 10 1 -0.000026801 0.000003844 -0.000144847 11 1 -0.000026801 -0.000003845 -0.000144847 12 1 -0.000019698 -0.000002733 -0.000011843 13 1 -0.000023194 0.000069115 0.000131013 14 1 -0.000023194 -0.000069115 0.000131013 15 16 0.000561592 0.000000001 0.000168204 16 8 -0.000840737 -0.000000002 -0.001537753 17 8 0.002211041 -0.000000002 -0.000120174 18 1 -0.000021116 -0.000044747 0.000139989 19 1 -0.000021116 0.000044747 0.000139989 ------------------------------------------------------------------- Cartesian Forces: Max 0.002211041 RMS 0.000499900 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 = 0.007381446 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.67586 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715496 0.711216 -0.280373 2 6 0 -0.715495 -0.711218 -0.280371 3 6 0 -1.908434 -1.411253 -0.132169 4 6 0 -3.105345 -0.697488 0.035396 5 6 0 -3.105346 0.697485 0.035394 6 6 0 -1.908435 1.411251 -0.132173 7 6 0 0.640291 1.331176 -0.354271 8 6 0 0.640293 -1.331176 -0.354267 9 1 0 -1.914935 -2.499509 -0.129308 10 1 0 -4.038971 -1.241972 0.172645 11 1 0 -4.038973 1.241968 0.172642 12 1 0 -1.914937 2.499506 -0.129315 13 1 0 0.869495 1.708392 -1.370577 14 1 0 0.869497 -1.708396 -1.370571 15 16 0 1.716256 0.000001 0.146894 16 8 0 2.920032 0.000000 -0.653135 17 8 0 1.834163 0.000003 1.587279 18 1 0 0.728689 2.225139 0.293294 19 1 0 0.728691 -2.225137 0.293301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422434 0.000000 3 C 2.439250 1.391084 0.000000 4 C 2.792049 2.410660 1.403615 0.000000 5 C 2.410660 2.792049 2.430525 1.394974 0.000000 6 C 1.391084 2.439250 2.822504 2.430525 1.403615 7 C 1.492638 2.452548 3.750499 4.277512 3.818796 8 C 2.452548 1.492638 2.559638 3.818796 4.277512 9 H 3.430777 2.158578 1.088279 2.165983 3.415403 10 H 3.881451 3.395942 2.158879 1.089476 2.156847 11 H 3.395942 3.881451 3.416385 2.156847 1.089476 12 H 2.158578 3.430777 3.910766 3.415403 2.165983 13 H 2.166818 3.091158 4.356917 4.854315 4.335671 14 H 3.091158 2.166818 3.055950 4.335671 4.854315 15 S 2.569397 2.569397 3.899729 4.873065 4.873065 16 O 3.723149 3.723149 5.057383 6.104567 6.104567 17 O 3.239553 3.239553 4.353754 5.224325 5.224325 18 H 2.169499 3.322191 4.512071 4.827844 4.135222 19 H 3.322191 2.169499 2.792465 4.135222 4.827844 6 7 8 9 10 6 C 0.000000 7 C 2.559638 0.000000 8 C 3.750499 2.662352 0.000000 9 H 3.910766 4.610199 2.818651 0.000000 10 H 3.416385 5.366025 4.709682 2.486786 0.000000 11 H 2.158879 4.709682 5.366025 4.312929 2.483940 12 H 1.088279 2.818651 4.610199 4.999015 4.312929 13 H 3.055950 1.108018 3.213160 5.196174 5.931208 14 H 4.356918 3.213160 1.108018 3.149548 5.166442 15 S 3.899729 1.783505 1.783505 4.416943 5.887767 16 O 5.057383 2.656796 2.656796 5.467984 7.117031 17 O 4.353754 2.639501 2.639501 4.821822 6.167446 18 H 2.792465 1.107395 3.615871 5.430436 5.896270 19 H 4.512071 3.615871 1.107395 2.691215 4.869474 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 5.166442 3.149548 0.000000 14 H 5.931208 5.196175 3.416788 0.000000 15 S 5.887767 4.416943 2.436867 2.436867 0.000000 16 O 7.117031 5.467984 2.763698 2.763698 1.445380 17 O 6.167446 4.821821 3.549379 3.549379 1.445203 18 H 4.869474 2.691215 1.747947 4.273286 2.438844 19 H 5.896270 5.430436 4.273285 1.747947 2.438844 16 17 18 19 16 O 0.000000 17 O 2.489692 0.000000 18 H 3.263273 2.801374 0.000000 19 H 3.263273 2.801374 4.450276 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021510 0.6966714 0.6202047 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1484150242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.978196920850E-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 -0.000131387 0.000002634 0.000623203 2 6 -0.000131386 -0.000002632 0.000623203 3 6 -0.000225788 0.000031130 -0.000125599 4 6 -0.000327350 -0.000011243 -0.000959404 5 6 -0.000327350 0.000011240 -0.000959405 6 6 -0.000225788 -0.000031131 -0.000125600 7 6 -0.000136212 0.000093454 0.001070748 8 6 -0.000136212 -0.000093451 0.001070748 9 1 -0.000018420 0.000002674 -0.000011555 10 1 -0.000023804 0.000003812 -0.000138919 11 1 -0.000023804 -0.000003813 -0.000138919 12 1 -0.000018420 -0.000002674 -0.000011555 13 1 -0.000022120 0.000066385 0.000128400 14 1 -0.000022120 -0.000066384 0.000128400 15 16 0.000526993 0.000000000 0.000162732 16 8 -0.000836808 -0.000000002 -0.001468440 17 8 0.002120933 0.000000000 -0.000137754 18 1 -0.000020478 -0.000044906 0.000134858 19 1 -0.000020477 0.000044906 0.000134858 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120933 RMS 0.000480362 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 = 0.007757169 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.92016 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716701 0.711134 -0.273808 2 6 0 -0.716700 -0.711136 -0.273806 3 6 0 -1.910736 -1.411131 -0.133520 4 6 0 -3.108863 -0.697505 0.025270 5 6 0 -3.108863 0.697502 0.025268 6 6 0 -1.910737 1.411129 -0.133524 7 6 0 0.638760 1.332096 -0.342903 8 6 0 0.638762 -1.332096 -0.342899 9 1 0 -1.917200 -2.499395 -0.130782 10 1 0 -4.043495 -1.242002 0.155413 11 1 0 -4.043496 1.241999 0.155410 12 1 0 -1.917203 2.499393 -0.130789 13 1 0 0.867110 1.717605 -1.356409 14 1 0 0.867112 -1.717608 -1.356404 15 16 0 1.718166 0.000001 0.147478 16 8 0 2.913679 0.000000 -0.665024 17 8 0 1.851006 0.000003 1.586583 18 1 0 0.726192 2.221259 0.311572 19 1 0 0.726194 -2.221257 0.311579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422270 0.000000 3 C 2.439141 1.391185 0.000000 4 C 2.792159 2.410825 1.403562 0.000000 5 C 2.410825 2.792159 2.430444 1.395007 0.000000 6 C 1.391185 2.439141 2.822260 2.430444 1.403562 7 C 1.492529 2.452925 3.750875 4.277793 3.818762 8 C 2.452925 1.492529 2.559301 3.818762 4.277793 9 H 3.430620 2.158594 1.088287 2.165923 3.415343 10 H 3.881564 3.396118 2.158877 1.089474 2.156885 11 H 3.396118 3.881564 3.416321 2.156885 1.089474 12 H 2.158594 3.430620 3.910531 3.415343 2.165923 13 H 2.166440 3.095038 4.358999 4.852850 4.331051 14 H 3.095038 2.166440 3.050542 4.331051 4.852850 15 S 2.571336 2.571336 3.903740 4.878694 4.878694 16 O 3.720003 3.720003 5.054579 6.101970 6.101970 17 O 3.249596 3.249596 4.370441 5.246381 5.246381 18 H 2.169121 3.320172 4.510627 4.827918 4.136599 19 H 3.320172 2.169121 2.794247 4.136599 4.827918 6 7 8 9 10 6 C 0.000000 7 C 2.559301 0.000000 8 C 3.750875 2.664191 0.000000 9 H 3.910531 4.610667 2.817893 0.000000 10 H 3.416321 5.366360 4.709561 2.486780 0.000000 11 H 2.158877 4.709561 5.366360 4.312896 2.484002 12 H 1.088287 2.817893 4.610667 4.998788 4.312896 13 H 3.050542 1.108131 3.221804 5.199772 5.929496 14 H 4.358999 3.221804 1.108131 3.140976 5.160024 15 S 3.903739 1.783274 1.783274 4.420441 5.894012 16 O 5.054579 2.655842 2.655842 5.465326 7.114631 17 O 4.370441 2.639493 2.639493 4.836911 6.191605 18 H 2.794247 1.107517 3.614181 5.428423 5.896480 19 H 4.510626 3.614181 1.107517 2.694546 4.871680 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.160024 3.140977 0.000000 14 H 5.929496 5.199773 3.435212 0.000000 15 S 5.894012 4.420441 2.436418 2.436418 0.000000 16 O 7.114631 5.465326 2.759823 2.759823 1.445480 17 O 6.191605 4.836911 3.546746 3.546746 1.445223 18 H 4.871680 2.694546 1.748052 4.279798 2.438222 19 H 5.896480 5.428423 4.279798 1.748052 2.438222 16 17 18 19 16 O 0.000000 17 O 2.489781 0.000000 18 H 3.266930 2.797290 0.000000 19 H 3.266930 2.797290 4.442516 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038342 0.6954382 0.6190087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0783086654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.980636863837E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125767 0.000003107 0.000596000 2 6 -0.000125767 -0.000003105 0.000596001 3 6 -0.000211088 0.000030412 -0.000122623 4 6 -0.000301539 -0.000011136 -0.000920810 5 6 -0.000301539 0.000011133 -0.000920810 6 6 -0.000211088 -0.000030412 -0.000122624 7 6 -0.000130018 0.000089149 0.001035045 8 6 -0.000130018 -0.000089146 0.001035044 9 1 -0.000017192 0.000002617 -0.000011255 10 1 -0.000020966 0.000003781 -0.000133123 11 1 -0.000020966 -0.000003781 -0.000133123 12 1 -0.000017192 -0.000002617 -0.000011256 13 1 -0.000021095 0.000063634 0.000125754 14 1 -0.000021095 -0.000063634 0.000125754 15 16 0.000493925 0.000000001 0.000157219 16 8 -0.000831308 -0.000000002 -0.001400608 17 8 0.002032388 -0.000000001 -0.000154021 18 1 -0.000019836 -0.000045018 0.000129717 19 1 -0.000019836 0.000045018 0.000129718 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032388 RMS 0.000461223 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 = 0.008159166 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.16447 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717895 0.711053 -0.267273 2 6 0 -0.717894 -0.711054 -0.267271 3 6 0 -1.912972 -1.411012 -0.134892 4 6 0 -3.112243 -0.697522 0.015155 5 6 0 -3.112244 0.697519 0.015154 6 6 0 -1.912973 1.411010 -0.134896 7 6 0 0.637235 1.333004 -0.331467 8 6 0 0.637236 -1.333004 -0.331463 9 1 0 -1.919398 -2.499284 -0.132276 10 1 0 -4.047824 -1.242032 0.138224 11 1 0 -4.047825 1.242029 0.138220 12 1 0 -1.919400 2.499282 -0.132283 13 1 0 0.864770 1.726868 -1.342061 14 1 0 0.864772 -1.726871 -1.342056 15 16 0 1.720017 0.000001 0.148064 16 8 0 2.907120 0.000000 -0.676846 17 8 0 1.867809 0.000003 1.585733 18 1 0 0.723680 2.217250 0.329966 19 1 0 0.723683 -2.217248 0.329973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422107 0.000000 3 C 2.439035 1.391285 0.000000 4 C 2.792267 2.410986 1.403508 0.000000 5 C 2.410986 2.792266 2.430364 1.395041 0.000000 6 C 1.391285 2.439035 2.822022 2.430364 1.403508 7 C 1.492421 2.453298 3.751242 4.278057 3.818714 8 C 2.453298 1.492421 2.558962 3.818714 4.278056 9 H 3.430466 2.158611 1.088294 2.165863 3.415284 10 H 3.881674 3.396291 2.158874 1.089472 2.156923 11 H 3.396291 3.881674 3.416257 2.156923 1.089472 12 H 2.158611 3.430466 3.910300 3.415284 2.165863 13 H 2.166074 3.098946 4.361123 4.851426 4.326457 14 H 3.098946 2.166074 3.045139 4.326457 4.851426 15 S 2.573230 2.573231 3.907638 4.884152 4.884152 16 O 3.716730 3.716730 5.051530 6.099028 6.099028 17 O 3.259614 3.259614 4.387005 5.268223 5.268223 18 H 2.168747 3.318101 4.509137 4.827972 4.137995 19 H 3.318101 2.168747 2.796080 4.137995 4.827972 6 7 8 9 10 6 C 0.000000 7 C 2.558962 0.000000 8 C 3.751242 2.666008 0.000000 9 H 3.910300 4.611125 2.817137 0.000000 10 H 3.416257 5.366674 4.709423 2.486775 0.000000 11 H 2.158874 4.709423 5.366674 4.312864 2.484062 12 H 1.088294 2.817137 4.611125 4.998566 4.312864 13 H 3.045139 1.108242 3.230464 5.203415 5.927832 14 H 4.361124 3.230464 1.108242 3.132377 5.153629 15 S 3.907638 1.783049 1.783049 4.423840 5.900062 16 O 5.051530 2.654913 2.654913 5.462441 7.111837 17 O 4.387005 2.639481 2.639481 4.851899 6.215516 18 H 2.796080 1.107637 3.612377 5.426345 5.896665 19 H 4.509136 3.612376 1.107637 2.697980 4.873919 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 5.153629 3.132378 0.000000 14 H 5.927832 5.203416 3.453739 0.000000 15 S 5.900062 4.423840 2.435978 2.435978 0.000000 16 O 7.111837 5.462441 2.756044 2.756044 1.445576 17 O 6.215516 4.851899 3.544027 3.544027 1.445245 18 H 4.873919 2.697979 1.748158 4.286217 2.437615 19 H 5.896664 5.426345 4.286217 1.748158 2.437615 16 17 18 19 16 O 0.000000 17 O 2.489866 0.000000 18 H 3.270669 2.793235 0.000000 19 H 3.270669 2.793235 4.434498 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054442 0.6942437 0.6178504 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0103122565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.982980311770E-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 -0.000120232 0.000003573 0.000569530 2 6 -0.000120232 -0.000003572 0.000569529 3 6 -0.000196963 0.000029709 -0.000119529 4 6 -0.000277003 -0.000011027 -0.000882983 5 6 -0.000277004 0.000011025 -0.000882985 6 6 -0.000196964 -0.000029710 -0.000119531 7 6 -0.000123941 0.000084886 0.000999528 8 6 -0.000123941 -0.000084883 0.000999527 9 1 -0.000016014 0.000002561 -0.000010946 10 1 -0.000018282 0.000003750 -0.000127457 11 1 -0.000018282 -0.000003750 -0.000127458 12 1 -0.000016014 -0.000002561 -0.000010947 13 1 -0.000020116 0.000060868 0.000123075 14 1 -0.000020116 -0.000060867 0.000123075 15 16 0.000462348 0.000000000 0.000151683 16 8 -0.000824292 -0.000000002 -0.001334267 17 8 0.001945433 0.000000000 -0.000168987 18 1 -0.000019192 -0.000045082 0.000124572 19 1 -0.000019192 0.000045082 0.000124571 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945433 RMS 0.000442480 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 = 0.008586734 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.40877 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719079 0.710973 -0.260767 2 6 0 -0.719078 -0.710974 -0.260765 3 6 0 -1.915142 -1.410895 -0.136284 4 6 0 -3.115487 -0.697539 0.005053 5 6 0 -3.115488 0.697536 0.005051 6 6 0 -1.915143 1.410893 -0.136288 7 6 0 0.635714 1.333899 -0.319965 8 6 0 0.635716 -1.333899 -0.319961 9 1 0 -1.921528 -2.499175 -0.133789 10 1 0 -4.051958 -1.242062 0.121076 11 1 0 -4.051959 1.242058 0.121073 12 1 0 -1.921530 2.499173 -0.133796 13 1 0 0.862474 1.736179 -1.327533 14 1 0 0.862476 -1.736182 -1.327528 15 16 0 1.721809 0.000001 0.148651 16 8 0 2.900355 0.000000 -0.688598 17 8 0 1.884568 0.000003 1.584728 18 1 0 0.721156 2.213110 0.348472 19 1 0 0.721158 -2.213108 0.348479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421947 0.000000 3 C 2.438931 1.391385 0.000000 4 C 2.792372 2.411144 1.403453 0.000000 5 C 2.411144 2.792372 2.430286 1.395075 0.000000 6 C 1.391385 2.438931 2.821788 2.430286 1.403453 7 C 1.492316 2.453665 3.751600 4.278305 3.818653 8 C 2.453665 1.492316 2.558621 3.818653 4.278305 9 H 3.430315 2.158627 1.088302 2.165804 3.415228 10 H 3.881782 3.396461 2.158871 1.089469 2.156960 11 H 3.396461 3.881782 3.416194 2.156960 1.089469 12 H 2.158627 3.430315 3.910074 3.415228 2.165804 13 H 2.165720 3.102879 4.363290 4.850045 4.321890 14 H 3.102879 2.165720 3.039742 4.321890 4.850046 15 S 2.575080 2.575080 3.911423 4.889439 4.889439 16 O 3.713330 3.713330 5.048236 6.095742 6.095742 17 O 3.269603 3.269603 4.403443 5.289848 5.289848 18 H 2.168378 3.315978 4.507601 4.828006 4.139412 19 H 3.315978 2.168378 2.797966 4.139412 4.828006 6 7 8 9 10 6 C 0.000000 7 C 2.558621 0.000000 8 C 3.751600 2.667798 0.000000 9 H 3.910074 4.611573 2.816385 0.000000 10 H 3.416194 5.366970 4.709271 2.486770 0.000000 11 H 2.158871 4.709271 5.366970 4.312832 2.484120 12 H 1.088302 2.816385 4.611573 4.998348 4.312832 13 H 3.039742 1.108351 3.239136 5.207102 5.926215 14 H 4.363290 3.239136 1.108351 3.123755 5.147258 15 S 3.911423 1.782831 1.782831 4.427139 5.905918 16 O 5.048236 2.654011 2.654011 5.459326 7.108653 17 O 4.403443 2.639464 2.639464 4.866781 6.239178 18 H 2.797966 1.107755 3.610454 5.424204 5.896824 19 H 4.507601 3.610454 1.107755 2.701518 4.876195 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.147258 3.123755 0.000000 14 H 5.926215 5.207102 3.472361 0.000000 15 S 5.905918 4.427139 2.435547 2.435547 0.000000 16 O 7.108653 5.459327 2.752365 2.752365 1.445669 17 O 6.239178 4.866781 3.541221 3.541221 1.445270 18 H 4.876195 2.701518 1.748264 4.292535 2.437024 19 H 5.896824 5.424204 4.292535 1.748264 2.437024 16 17 18 19 16 O 0.000000 17 O 2.489947 0.000000 18 H 3.274489 2.789211 0.000000 19 H 3.274489 2.789211 4.426219 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069829 0.6930879 0.6167297 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9444299482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.985229138249E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114788 0.000004028 0.000543782 2 6 -0.000114788 -0.000004025 0.000543783 3 6 -0.000183402 0.000029023 -0.000116333 4 6 -0.000253710 -0.000010909 -0.000845927 5 6 -0.000253710 0.000010906 -0.000845926 6 6 -0.000183403 -0.000029023 -0.000116334 7 6 -0.000118005 0.000080718 0.000964215 8 6 -0.000118004 -0.000080714 0.000964214 9 1 -0.000014888 0.000002504 -0.000010627 10 1 -0.000015748 0.000003720 -0.000121920 11 1 -0.000015748 -0.000003720 -0.000121920 12 1 -0.000014888 -0.000002504 -0.000010627 13 1 -0.000019182 0.000058078 0.000120337 14 1 -0.000019182 -0.000058078 0.000120338 15 16 0.000432230 0.000000001 0.000146122 16 8 -0.000815800 -0.000000002 -0.001269444 17 8 0.001860104 -0.000000001 -0.000182608 18 1 -0.000018544 -0.000045096 0.000119438 19 1 -0.000018544 0.000045096 0.000119438 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860104 RMS 0.000424129 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 = 0.009039204 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.65307 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720250 0.710894 -0.254290 2 6 0 -0.720249 -0.710895 -0.254288 3 6 0 -1.917244 -1.410781 -0.137696 4 6 0 -3.118594 -0.697556 -0.005038 5 6 0 -3.118595 0.697553 -0.005040 6 6 0 -1.917245 1.410778 -0.137700 7 6 0 0.634200 1.334781 -0.308399 8 6 0 0.634201 -1.334781 -0.308395 9 1 0 -1.923589 -2.499069 -0.135321 10 1 0 -4.055899 -1.242090 0.103971 11 1 0 -4.055900 1.242086 0.103968 12 1 0 -1.923591 2.499067 -0.135327 13 1 0 0.860222 1.745531 -1.312826 14 1 0 0.860223 -1.745535 -1.312821 15 16 0 1.723542 0.000001 0.149240 16 8 0 2.893385 0.000000 -0.700278 17 8 0 1.901281 0.000003 1.583567 18 1 0 0.718618 2.208839 0.367083 19 1 0 0.718620 -2.208837 0.367090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421789 0.000000 3 C 2.438830 1.391485 0.000000 4 C 2.792475 2.411299 1.403399 0.000000 5 C 2.411299 2.792475 2.430209 1.395110 0.000000 6 C 1.391485 2.438830 2.821559 2.430209 1.403399 7 C 1.492212 2.454028 3.751948 4.278538 3.818580 8 C 2.454028 1.492212 2.558279 3.818580 4.278538 9 H 3.430166 2.158644 1.088309 2.165747 3.415173 10 H 3.881887 3.396627 2.158866 1.089467 2.156997 11 H 3.396627 3.881887 3.416131 2.156997 1.089467 12 H 2.158644 3.430166 3.909853 3.415173 2.165747 13 H 2.165378 3.106835 4.365496 4.848707 4.317354 14 H 3.106835 2.165378 3.034354 4.317354 4.848707 15 S 2.576883 2.576883 3.915094 4.894555 4.894555 16 O 3.709802 3.709802 5.044696 6.092113 6.092113 17 O 3.279559 3.279559 4.419750 5.311252 5.311252 18 H 2.168014 3.313803 4.506020 4.828023 4.140853 19 H 3.313803 2.168014 2.799908 4.140853 4.828023 6 7 8 9 10 6 C 0.000000 7 C 2.558279 0.000000 8 C 3.751948 2.669562 0.000000 9 H 3.909853 4.612011 2.815637 0.000000 10 H 3.416131 5.367247 4.709106 2.486766 0.000000 11 H 2.158866 4.709106 5.367247 4.312801 2.484176 12 H 1.088309 2.815637 4.612011 4.998136 4.312801 13 H 3.034354 1.108456 3.247813 5.210830 5.924646 14 H 4.365496 3.247813 1.108456 3.115113 5.140916 15 S 3.915094 1.782620 1.782620 4.430337 5.911580 16 O 5.044696 2.653135 2.653135 5.455984 7.105079 17 O 4.419750 2.639443 2.639443 4.881553 6.262587 18 H 2.799908 1.107872 3.608412 5.421998 5.896961 19 H 4.506020 3.608412 1.107872 2.705165 4.878511 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 5.140916 3.115113 0.000000 14 H 5.924646 5.210830 3.491066 0.000000 15 S 5.911580 4.430337 2.435125 2.435125 0.000000 16 O 7.105079 5.455984 2.748790 2.748790 1.445757 17 O 6.262586 4.881553 3.538328 3.538328 1.445298 18 H 4.878511 2.705165 1.748370 4.298743 2.436450 19 H 5.896961 5.421998 4.298743 1.748370 2.436450 16 17 18 19 16 O 0.000000 17 O 2.490024 0.000000 18 H 3.278389 2.785225 0.000000 19 H 3.278389 2.785225 4.417675 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084517 0.6919705 0.6156464 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8806581144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.987385194458E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109451 0.000004499 0.000518734 2 6 -0.000109451 -0.000004498 0.000518733 3 6 -0.000170405 0.000028354 -0.000113034 4 6 -0.000231625 -0.000010787 -0.000809622 5 6 -0.000231625 0.000010785 -0.000809625 6 6 -0.000170405 -0.000028354 -0.000113035 7 6 -0.000112156 0.000076557 0.000929122 8 6 -0.000112156 -0.000076555 0.000929123 9 1 -0.000013809 0.000002451 -0.000010302 10 1 -0.000013357 0.000003689 -0.000116511 11 1 -0.000013357 -0.000003689 -0.000116512 12 1 -0.000013809 -0.000002451 -0.000010302 13 1 -0.000018291 0.000055293 0.000117594 14 1 -0.000018291 -0.000055291 0.000117594 15 16 0.000403523 -0.000000001 0.000140586 16 8 -0.000805927 -0.000000002 -0.001206109 17 8 0.001776387 0.000000001 -0.000195027 18 1 -0.000017897 -0.000045059 0.000114297 19 1 -0.000017897 0.000045059 0.000114296 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776387 RMS 0.000406162 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 = 0.009532653 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.89737 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721409 0.710817 -0.247842 2 6 0 -0.721408 -0.710818 -0.247840 3 6 0 -1.919279 -1.410669 -0.139126 4 6 0 -3.121565 -0.697574 -0.015116 5 6 0 -3.121566 0.697571 -0.015118 6 6 0 -1.919280 1.410667 -0.139130 7 6 0 0.632692 1.335647 -0.296769 8 6 0 0.632694 -1.335647 -0.296765 9 1 0 -1.925581 -2.498965 -0.136869 10 1 0 -4.059648 -1.242117 0.086908 11 1 0 -4.059649 1.242113 0.086904 12 1 0 -1.925583 2.498963 -0.136876 13 1 0 0.858012 1.754922 -1.297941 14 1 0 0.858014 -1.754925 -1.297936 15 16 0 1.725216 0.000001 0.149829 16 8 0 2.886211 0.000000 -0.711883 17 8 0 1.917944 0.000003 1.582249 18 1 0 0.716070 2.204433 0.385794 19 1 0 0.716072 -2.204431 0.385801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421635 0.000000 3 C 2.438732 1.391583 0.000000 4 C 2.792575 2.411449 1.403344 0.000000 5 C 2.411449 2.792575 2.430133 1.395145 0.000000 6 C 1.391583 2.438732 2.821336 2.430133 1.403344 7 C 1.492112 2.454384 3.752287 4.278757 3.818497 8 C 2.454384 1.492112 2.557937 3.818497 4.278757 9 H 3.430021 2.158660 1.088317 2.165690 3.415120 10 H 3.881990 3.396789 2.158861 1.089466 2.157034 11 H 3.396789 3.881990 3.416069 2.157034 1.089466 12 H 2.158660 3.430021 3.909637 3.415120 2.165690 13 H 2.165048 3.110812 4.367741 4.847412 4.312849 14 H 3.110812 2.165048 3.028978 4.312849 4.847412 15 S 2.578637 2.578638 3.918651 4.899500 4.899500 16 O 3.706146 3.706145 5.040909 6.088141 6.088141 17 O 3.289479 3.289479 4.435922 5.332433 5.332433 18 H 2.167655 3.311574 4.504394 4.828024 4.142319 19 H 3.311574 2.167655 2.801906 4.142319 4.828024 6 7 8 9 10 6 C 0.000000 7 C 2.557937 0.000000 8 C 3.752287 2.671295 0.000000 9 H 3.909637 4.612437 2.814896 0.000000 10 H 3.416069 5.367507 4.708930 2.486762 0.000000 11 H 2.158861 4.708930 5.367507 4.312770 2.484230 12 H 1.088317 2.814896 4.612437 4.997928 4.312770 13 H 3.028978 1.108560 3.256492 5.214598 5.923126 14 H 4.367741 3.256492 1.108560 3.106456 5.134604 15 S 3.918650 1.782416 1.782416 4.433434 5.917048 16 O 5.040909 2.652286 2.652285 5.452413 7.101118 17 O 4.435922 2.639418 2.639418 4.896212 6.285738 18 H 2.801906 1.107986 3.606246 5.419728 5.897077 19 H 4.504394 3.606246 1.107986 2.708923 4.880869 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 5.134604 3.106456 0.000000 14 H 5.923126 5.214598 3.509846 0.000000 15 S 5.917048 4.433434 2.434712 2.434712 0.000000 16 O 7.101118 5.452413 2.745324 2.745324 1.445841 17 O 6.285738 4.896212 3.535348 3.535348 1.445328 18 H 4.880869 2.708923 1.748477 4.304836 2.435893 19 H 5.897077 5.419728 4.304836 1.748477 2.435893 16 17 18 19 16 O 0.000000 17 O 2.490097 0.000000 18 H 3.282367 2.781280 0.000000 19 H 3.282367 2.781280 4.408865 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098525 0.6908915 0.6146003 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8190003723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.989450299527E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104218 0.000004957 0.000494372 2 6 -0.000104218 -0.000004955 0.000494372 3 6 -0.000157960 0.000027702 -0.000109645 4 6 -0.000210712 -0.000010664 -0.000774075 5 6 -0.000210712 0.000010661 -0.000774074 6 6 -0.000157960 -0.000027703 -0.000109647 7 6 -0.000106438 0.000072468 0.000894267 8 6 -0.000106438 -0.000072465 0.000894266 9 1 -0.000012778 0.000002399 -0.000009970 10 1 -0.000011104 0.000003660 -0.000111230 11 1 -0.000011104 -0.000003660 -0.000111229 12 1 -0.000012778 -0.000002399 -0.000009970 13 1 -0.000017443 0.000052498 0.000114822 14 1 -0.000017443 -0.000052499 0.000114822 15 16 0.000376192 0.000000001 0.000135068 16 8 -0.000794699 -0.000000001 -0.001144278 17 8 0.001694312 -0.000000002 -0.000206198 18 1 -0.000017249 -0.000044972 0.000109163 19 1 -0.000017249 0.000044973 0.000109164 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694312 RMS 0.000388575 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 = 0.010063045 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.14168 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722554 0.710741 -0.241421 2 6 0 -0.722553 -0.710742 -0.241419 3 6 0 -1.921244 -1.410560 -0.140575 4 6 0 -3.124399 -0.697591 -0.025182 5 6 0 -3.124400 0.697588 -0.025184 6 6 0 -1.921246 1.410558 -0.140578 7 6 0 0.631191 1.336497 -0.285078 8 6 0 0.631192 -1.336498 -0.285074 9 1 0 -1.927503 -2.498864 -0.138435 10 1 0 -4.063205 -1.242143 0.069887 11 1 0 -4.063207 1.242139 0.069883 12 1 0 -1.927505 2.498861 -0.138442 13 1 0 0.855845 1.764345 -1.282878 14 1 0 0.855847 -1.764348 -1.282873 15 16 0 1.726830 0.000001 0.150418 16 8 0 2.878834 0.000000 -0.723411 17 8 0 1.934554 0.000003 1.580773 18 1 0 0.713511 2.199892 0.404600 19 1 0 0.713513 -2.199891 0.404607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421483 0.000000 3 C 2.438636 1.391680 0.000000 4 C 2.792673 2.411596 1.403290 0.000000 5 C 2.411596 2.792673 2.430059 1.395180 0.000000 6 C 1.391680 2.438636 2.821118 2.430059 1.403290 7 C 1.492013 2.454734 3.752617 4.278963 3.818405 8 C 2.454734 1.492013 2.557596 3.818405 4.278963 9 H 3.429879 2.158677 1.088324 2.165634 3.415069 10 H 3.882090 3.396948 2.158855 1.089464 2.157070 11 H 3.396948 3.882090 3.416008 2.157070 1.089464 12 H 2.158677 3.429879 3.909427 3.415069 2.165634 13 H 2.164731 3.114809 4.370023 4.846161 4.308377 14 H 3.114809 2.164731 3.023614 4.308377 4.846161 15 S 2.580343 2.580343 3.922092 4.904274 4.904274 16 O 3.702359 3.702359 5.036877 6.083828 6.083828 17 O 3.299358 3.299358 4.451955 5.353385 5.353385 18 H 2.167302 3.309292 4.502723 4.828010 4.143814 19 H 3.309292 2.167302 2.803964 4.143814 4.828010 6 7 8 9 10 6 C 0.000000 7 C 2.557596 0.000000 8 C 3.752617 2.672995 0.000000 9 H 3.909427 4.612853 2.814164 0.000000 10 H 3.416008 5.367750 4.708744 2.486759 0.000000 11 H 2.158855 4.708744 5.367750 4.312741 2.484282 12 H 1.088324 2.814164 4.612853 4.997725 4.312741 13 H 3.023615 1.108660 3.265166 5.218402 5.921655 14 H 4.370023 3.265166 1.108660 3.097787 5.128326 15 S 3.922092 1.782219 1.782219 4.436430 5.922324 16 O 5.036877 2.651463 2.651463 5.448613 7.096770 17 O 4.451955 2.639389 2.639389 4.910753 6.308631 18 H 2.803964 1.108099 3.603954 5.417393 5.897174 19 H 4.502723 3.603954 1.108099 2.712793 4.883273 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.128326 3.097787 0.000000 14 H 5.921655 5.218402 3.528693 0.000000 15 S 5.922324 4.436430 2.434310 2.434310 0.000000 16 O 7.096770 5.448613 2.741970 2.741970 1.445922 17 O 6.308630 4.910752 3.532282 3.532282 1.445360 18 H 4.883274 2.712793 1.748583 4.310804 2.435353 19 H 5.897174 5.417393 4.310804 1.748583 2.435353 16 17 18 19 16 O 0.000000 17 O 2.490167 0.000000 18 H 3.286420 2.777380 0.000000 19 H 3.286420 2.777380 4.399783 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111870 0.6898508 0.6135913 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7594573604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.991426261895E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099100 0.000005410 0.000470685 2 6 -0.000099100 -0.000005409 0.000470686 3 6 -0.000146060 0.000027069 -0.000106176 4 6 -0.000190938 -0.000010534 -0.000739268 5 6 -0.000190939 0.000010532 -0.000739272 6 6 -0.000146060 -0.000027069 -0.000106177 7 6 -0.000100844 0.000068453 0.000859657 8 6 -0.000100844 -0.000068451 0.000859657 9 1 -0.000011794 0.000002349 -0.000009631 10 1 -0.000008986 0.000003632 -0.000106070 11 1 -0.000008986 -0.000003632 -0.000106071 12 1 -0.000011794 -0.000002349 -0.000009633 13 1 -0.000016636 0.000049705 0.000112021 14 1 -0.000016636 -0.000049702 0.000112020 15 16 0.000350214 -0.000000001 0.000129585 16 8 -0.000782177 -0.000000002 -0.001083949 17 8 0.001613882 0.000000001 -0.000216151 18 1 -0.000016602 -0.000044833 0.000104045 19 1 -0.000016601 0.000044832 0.000104043 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613882 RMS 0.000371363 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 = 0.010634021 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.38598 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723685 0.710667 -0.235027 2 6 0 -0.723685 -0.710668 -0.235025 3 6 0 -1.923140 -1.410454 -0.142040 4 6 0 -3.127098 -0.697609 -0.035234 5 6 0 -3.127099 0.697606 -0.035236 6 6 0 -1.923142 1.410452 -0.142044 7 6 0 0.629697 1.337330 -0.273327 8 6 0 0.629698 -1.337331 -0.273323 9 1 0 -1.929354 -2.498765 -0.140016 10 1 0 -4.066573 -1.242168 0.052908 11 1 0 -4.066574 1.242165 0.052904 12 1 0 -1.929357 2.498763 -0.140024 13 1 0 0.853719 1.773797 -1.267639 14 1 0 0.853720 -1.773800 -1.267634 15 16 0 1.728386 0.000001 0.151007 16 8 0 2.871254 0.000000 -0.734860 17 8 0 1.951107 0.000003 1.579139 18 1 0 0.710944 2.195215 0.423495 19 1 0 0.710946 -2.195213 0.423502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421335 0.000000 3 C 2.438543 1.391776 0.000000 4 C 2.792768 2.411739 1.403236 0.000000 5 C 2.411739 2.792768 2.429988 1.395215 0.000000 6 C 1.391776 2.438543 2.820906 2.429988 1.403236 7 C 1.491917 2.455078 3.752937 4.279156 3.818304 8 C 2.455078 1.491917 2.557258 3.818304 4.279156 9 H 3.429740 2.158693 1.088331 2.165579 3.415019 10 H 3.882186 3.397102 2.158849 1.089462 2.157106 11 H 3.397102 3.882186 3.415948 2.157106 1.089462 12 H 2.158693 3.429740 3.909222 3.415019 2.165579 13 H 2.164425 3.118823 4.372342 4.844953 4.303942 14 H 3.118823 2.164425 3.018267 4.303942 4.844953 15 S 2.581999 2.581999 3.925418 4.908877 4.908877 16 O 3.698442 3.698442 5.032598 6.079175 6.079175 17 O 3.309193 3.309193 4.467845 5.374108 5.374108 18 H 2.166955 3.306957 4.501009 4.827984 4.145339 19 H 3.306957 2.166955 2.806082 4.145339 4.827984 6 7 8 9 10 6 C 0.000000 7 C 2.557258 0.000000 8 C 3.752937 2.674661 0.000000 9 H 3.909222 4.613257 2.813441 0.000000 10 H 3.415948 5.367979 4.708550 2.486757 0.000000 11 H 2.158849 4.708550 5.367979 4.312712 2.484333 12 H 1.088331 2.813441 4.613257 4.997528 4.312712 13 H 3.018267 1.108758 3.273830 5.222242 5.920233 14 H 4.372342 3.273830 1.108758 3.089110 5.122085 15 S 3.925418 1.782029 1.782029 4.439323 5.927407 16 O 5.032598 2.650669 2.650669 5.444585 7.092039 17 O 4.467845 2.639356 2.639356 4.925172 6.331260 18 H 2.806082 1.108210 3.601532 5.414995 5.897254 19 H 4.501009 3.601532 1.108210 2.716778 4.885726 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.122085 3.089110 0.000000 14 H 5.920233 5.222242 3.547596 0.000000 15 S 5.927407 4.439323 2.433917 2.433917 0.000000 16 O 7.092039 5.444585 2.738733 2.738733 1.445998 17 O 6.331260 4.925172 3.529129 3.529129 1.445394 18 H 4.885726 2.716778 1.748689 4.316640 2.434831 19 H 5.897254 5.414995 4.316640 1.748689 2.434831 16 17 18 19 16 O 0.000000 17 O 2.490234 0.000000 18 H 3.290547 2.773531 0.000000 19 H 3.290547 2.773531 4.390428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124567 0.6888482 0.6126193 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7020292452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.chk" B after Tr= -0.000215 0.000000 0.000354 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993314850760E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094111 0.000005879 0.000447658 2 6 -0.000094111 -0.000005877 0.000447657 3 6 -0.000134680 0.000026453 -0.000102638 4 6 -0.000172281 -0.000010382 -0.000705200 5 6 -0.000172280 0.000010380 -0.000705195 6 6 -0.000134680 -0.000026454 -0.000102637 7 6 -0.000095366 0.000064510 0.000825310 8 6 -0.000095366 -0.000064507 0.000825308 9 1 -0.000010857 0.000002300 -0.000009290 10 1 -0.000006996 0.000003603 -0.000101036 11 1 -0.000006996 -0.000003604 -0.000101034 12 1 -0.000010857 -0.000002300 -0.000009288 13 1 -0.000015870 0.000046910 0.000109190 14 1 -0.000015869 -0.000046913 0.000109191 15 16 0.000325554 0.000000002 0.000124141 16 8 -0.000768427 -0.000000001 -0.001025098 17 8 0.001535100 -0.000000002 -0.000224922 18 1 -0.000015953 -0.000044639 0.000098939 19 1 -0.000015954 0.000044641 0.000098943 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535100 RMS 0.000354517 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 = 0.011251175 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.63028 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724802 0.710594 -0.228660 2 6 0 -0.724801 -0.710596 -0.228658 3 6 0 -1.924967 -1.410351 -0.143523 4 6 0 -3.129661 -0.697626 -0.045273 5 6 0 -3.129662 0.697623 -0.045275 6 6 0 -1.924968 1.410349 -0.143527 7 6 0 0.628210 1.338145 -0.261518 8 6 0 0.628211 -1.338145 -0.261514 9 1 0 -1.931135 -2.498669 -0.141613 10 1 0 -4.069752 -1.242193 0.035970 11 1 0 -4.069753 1.242189 0.035967 12 1 0 -1.931138 2.498667 -0.141620 13 1 0 0.851633 1.783272 -1.252225 14 1 0 0.851635 -1.783275 -1.252219 15 16 0 1.729882 0.000001 0.151596 16 8 0 2.863474 0.000000 -0.746228 17 8 0 1.967602 0.000003 1.577345 18 1 0 0.708368 2.190400 0.442474 19 1 0 0.708370 -2.190398 0.442480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421190 0.000000 3 C 2.438453 1.391871 0.000000 4 C 2.792860 2.411877 1.403182 0.000000 5 C 2.411877 2.792860 2.429917 1.395250 0.000000 6 C 1.391870 2.438453 2.820700 2.429917 1.403182 7 C 1.491824 2.455413 3.753247 4.279337 3.818197 8 C 2.455413 1.491824 2.556922 3.818197 4.279337 9 H 3.429605 2.158710 1.088337 2.165526 3.414972 10 H 3.882280 3.397252 2.158842 1.089460 2.157141 11 H 3.397252 3.882280 3.415888 2.157141 1.089460 12 H 2.158710 3.429605 3.909023 3.414972 2.165526 13 H 2.164132 3.122852 4.374695 4.843789 4.299543 14 H 3.122853 2.164132 3.012938 4.299543 4.843789 15 S 2.583604 2.583604 3.928627 4.913309 4.913309 16 O 3.694393 3.694393 5.028072 6.074182 6.074182 17 O 3.318980 3.318980 4.483589 5.394596 5.394596 18 H 2.166615 3.304567 4.499250 4.827946 4.146897 19 H 3.304567 2.166615 2.808262 4.146897 4.827946 6 7 8 9 10 6 C 0.000000 7 C 2.556922 0.000000 8 C 3.753247 2.676290 0.000000 9 H 3.909023 4.613650 2.812729 0.000000 10 H 3.415889 5.368192 4.708350 2.486755 0.000000 11 H 2.158842 4.708350 5.368192 4.312684 2.484382 12 H 1.088337 2.812729 4.613650 4.997336 4.312684 13 H 3.012938 1.108853 3.282478 5.226115 5.918861 14 H 4.374695 3.282479 1.108853 3.080430 5.115883 15 S 3.928627 1.781846 1.781846 4.442114 5.932299 16 O 5.028072 2.649902 2.649902 5.440330 7.086924 17 O 4.483589 2.639320 2.639320 4.939467 6.353623 18 H 2.808262 1.108318 3.598979 5.412532 5.897319 19 H 4.499250 3.598979 1.108318 2.720880 4.888230 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.115883 3.080430 0.000000 14 H 5.918861 5.226115 3.566546 0.000000 15 S 5.932299 4.442114 2.433534 2.433534 0.000000 16 O 7.086925 5.440330 2.735615 2.735615 1.446070 17 O 6.353623 4.939466 3.525889 3.525889 1.445431 18 H 4.888230 2.720879 1.748794 4.322337 2.434327 19 H 5.897319 5.412532 4.322337 1.748794 2.434327 16 17 18 19 16 O 0.000000 17 O 2.490297 0.000000 18 H 3.294745 2.769736 0.000000 19 H 3.294745 2.769736 4.380798 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136634 0.6878836 0.6116841 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6467166250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.995117801622E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089222 0.000006286 0.000425264 2 6 -0.000089223 -0.000006286 0.000425263 3 6 -0.000123884 0.000025860 -0.000099019 4 6 -0.000154667 -0.000010281 -0.000671852 5 6 -0.000154667 0.000010279 -0.000671864 6 6 -0.000123884 -0.000025860 -0.000099023 7 6 -0.000090022 0.000060667 0.000791233 8 6 -0.000090023 -0.000060667 0.000791235 9 1 -0.000009964 0.000002252 -0.000008940 10 1 -0.000005132 0.000003577 -0.000096114 11 1 -0.000005133 -0.000003577 -0.000096118 12 1 -0.000009965 -0.000002252 -0.000008944 13 1 -0.000015137 0.000044124 0.000106330 14 1 -0.000015139 -0.000044118 0.000106328 15 16 0.000302204 -0.000000002 0.000118722 16 8 -0.000753495 -0.000000001 -0.000967727 17 8 0.001457966 0.000000001 -0.000232494 18 1 -0.000015308 -0.000044393 0.000093863 19 1 -0.000015306 0.000044391 0.000093857 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457966 RMS 0.000338032 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 = 0.011915653 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.87458 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725902 0.710524 -0.222319 2 6 0 -0.725902 -0.710525 -0.222317 3 6 0 -1.926722 -1.410251 -0.145021 4 6 0 -3.132089 -0.697644 -0.055298 5 6 0 -3.132090 0.697640 -0.055300 6 6 0 -1.926724 1.410249 -0.145025 7 6 0 0.626730 1.338939 -0.249653 8 6 0 0.626732 -1.338939 -0.249649 9 1 0 -1.932845 -2.498576 -0.143223 10 1 0 -4.072743 -1.242216 0.019074 11 1 0 -4.072744 1.242212 0.019070 12 1 0 -1.932848 2.498574 -0.143231 13 1 0 0.849588 1.792765 -1.236636 14 1 0 0.849590 -1.792768 -1.236631 15 16 0 1.731319 0.000001 0.152185 16 8 0 2.855493 0.000000 -0.757512 17 8 0 1.984034 0.000003 1.575391 18 1 0 0.705786 2.185446 0.461530 19 1 0 0.705788 -2.185444 0.461536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421049 0.000000 3 C 2.438366 1.391963 0.000000 4 C 2.792950 2.412012 1.403128 0.000000 5 C 2.412012 2.792950 2.429849 1.395284 0.000000 6 C 1.391963 2.438366 2.820500 2.429849 1.403128 7 C 1.491733 2.455741 3.753547 4.279506 3.818084 8 C 2.455741 1.491733 2.556591 3.818084 4.279506 9 H 3.429474 2.158725 1.088344 2.165473 3.414926 10 H 3.882371 3.397398 2.158835 1.089459 2.157175 11 H 3.397398 3.882371 3.415831 2.157175 1.089459 12 H 2.158725 3.429474 3.908830 3.414926 2.165473 13 H 2.163852 3.126895 4.377081 4.842670 4.295185 14 H 3.126895 2.163852 3.007630 4.295185 4.842670 15 S 2.585156 2.585156 3.931718 4.917571 4.917571 16 O 3.690212 3.690212 5.023299 6.068851 6.068851 17 O 3.328716 3.328716 4.499183 5.414847 5.414847 18 H 2.166281 3.302124 4.497448 4.827898 4.148490 19 H 3.302124 2.166281 2.810506 4.148490 4.827898 6 7 8 9 10 6 C 0.000000 7 C 2.556591 0.000000 8 C 3.753547 2.677879 0.000000 9 H 3.908830 4.614031 2.812031 0.000000 10 H 3.415831 5.368392 4.708145 2.486754 0.000000 11 H 2.158835 4.708145 5.368392 4.312656 2.484428 12 H 1.088344 2.812031 4.614031 4.997150 4.312656 13 H 3.007630 1.108945 3.291106 5.230019 5.917538 14 H 4.377080 3.291106 1.108945 3.071750 5.109722 15 S 3.931719 1.781670 1.781670 4.444801 5.937000 16 O 5.023299 2.649162 2.649162 5.435846 7.081430 17 O 4.499183 2.639282 2.639282 4.953633 6.375718 18 H 2.810506 1.108424 3.596292 5.410006 5.897370 19 H 4.497448 3.596292 1.108424 2.725100 4.890788 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.109722 3.071750 0.000000 14 H 5.917538 5.230019 3.585533 0.000000 15 S 5.937000 4.444801 2.433162 2.433162 0.000000 16 O 7.081430 5.435846 2.732622 2.732621 1.446138 17 O 6.375718 4.953633 3.522564 3.522564 1.445469 18 H 4.890788 2.725100 1.748898 4.327888 2.433841 19 H 5.897370 5.410006 4.327888 1.748898 2.433841 16 17 18 19 16 O 0.000000 17 O 2.490357 0.000000 18 H 3.299012 2.766001 0.000000 19 H 3.299012 2.766001 4.370889 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148086 0.6869568 0.6107856 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5935195305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.996836813705E-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=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084456 0.000006685 0.000403480 2 6 -0.000084455 -0.000006682 0.000403482 3 6 -0.000113602 0.000025286 -0.000095346 4 6 -0.000138088 -0.000010177 -0.000639230 5 6 -0.000138089 0.000010174 -0.000639226 6 6 -0.000113601 -0.000025286 -0.000095350 7 6 -0.000084801 0.000056927 0.000757442 8 6 -0.000084800 -0.000056922 0.000757436 9 1 -0.000009119 0.000002206 -0.000008593 10 1 -0.000003389 0.000003549 -0.000091317 11 1 -0.000003388 -0.000003550 -0.000091314 12 1 -0.000009119 -0.000002206 -0.000008591 13 1 -0.000014468 0.000041334 0.000103440 14 1 -0.000014467 -0.000041339 0.000103440 15 16 0.000280100 0.000000002 0.000113331 16 8 -0.000737410 -0.000000001 -0.000911834 17 8 0.001382477 -0.000000002 -0.000238862 18 1 -0.000014662 -0.000044088 0.000088804 19 1 -0.000014662 0.000044089 0.000088808 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382477 RMS 0.000321899 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 = 0.012633180 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.11888 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726987 0.710455 -0.216003 2 6 0 -0.726986 -0.710456 -0.216001 3 6 0 -1.928407 -1.410154 -0.146534 4 6 0 -3.134382 -0.697661 -0.065310 5 6 0 -3.134383 0.697658 -0.065312 6 6 0 -1.928408 1.410152 -0.146538 7 6 0 0.625259 1.339713 -0.237733 8 6 0 0.625260 -1.339713 -0.237729 9 1 0 -1.934484 -2.498486 -0.144848 10 1 0 -4.075547 -1.242238 0.002218 11 1 0 -4.075549 1.242235 0.002215 12 1 0 -1.934486 2.498484 -0.144855 13 1 0 0.847581 1.802271 -1.220875 14 1 0 0.847583 -1.802274 -1.220870 15 16 0 1.732698 0.000001 0.152773 16 8 0 2.847313 0.000000 -0.768710 17 8 0 2.000400 0.000003 1.573276 18 1 0 0.703198 2.180352 0.480658 19 1 0 0.703200 -2.180350 0.480664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420912 0.000000 3 C 2.438282 1.392054 0.000000 4 C 2.793036 2.412142 1.403076 0.000000 5 C 2.412142 2.793036 2.429783 1.395318 0.000000 6 C 1.392054 2.438282 2.820306 2.429783 1.403076 7 C 1.491645 2.456061 3.753837 4.279664 3.817967 8 C 2.456061 1.491645 2.556265 3.817967 4.279664 9 H 3.429346 2.158741 1.088350 2.165423 3.414882 10 H 3.882459 3.397539 2.158828 1.089457 2.157208 11 H 3.397539 3.882459 3.415774 2.157208 1.089457 12 H 2.158741 3.429346 3.908643 3.414882 2.165423 13 H 2.163584 3.130948 4.379497 4.841593 4.290867 14 H 3.130948 2.163584 3.002345 4.290867 4.841593 15 S 2.586656 2.586656 3.934693 4.921662 4.921662 16 O 3.685899 3.685899 5.018281 6.063183 6.063183 17 O 3.338398 3.338398 4.514622 5.434859 5.434859 18 H 2.165955 3.299626 4.495603 4.827842 4.150119 19 H 3.299626 2.165955 2.812815 4.150119 4.827842 6 7 8 9 10 6 C 0.000000 7 C 2.556265 0.000000 8 C 3.753837 2.679426 0.000000 9 H 3.908643 4.614399 2.811347 0.000000 10 H 3.415774 5.368578 4.707937 2.486753 0.000000 11 H 2.158828 4.707937 5.368578 4.312630 2.484473 12 H 1.088350 2.811347 4.614399 4.996970 4.312630 13 H 3.002345 1.109033 3.299707 5.233950 5.916265 14 H 4.379497 3.299707 1.109033 3.063075 5.103606 15 S 3.934693 1.781500 1.781500 4.447385 5.941509 16 O 5.018281 2.648451 2.648451 5.431134 7.075556 17 O 4.514622 2.639241 2.639241 4.967666 6.397541 18 H 2.812815 1.108528 3.593468 5.407416 5.897409 19 H 4.495603 3.593468 1.108528 2.729441 4.893402 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.103606 3.063075 0.000000 14 H 5.916265 5.233950 3.604545 0.000000 15 S 5.941509 4.447385 2.432800 2.432800 0.000000 16 O 7.075556 5.431135 2.729755 2.729755 1.446202 17 O 6.397541 4.967666 3.519154 3.519154 1.445508 18 H 4.893402 2.729441 1.749001 4.333284 2.433374 19 H 5.897409 5.407416 4.333284 1.749001 2.433374 16 17 18 19 16 O 0.000000 17 O 2.490414 0.000000 18 H 3.303345 2.762330 0.000000 19 H 3.303345 2.762330 4.360701 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158941 0.6860679 0.6099236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5424382286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.998473546908E-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 -0.000079861 0.000007152 0.000382318 2 6 -0.000079862 -0.000007152 0.000382318 3 6 -0.000103763 0.000024732 -0.000091630 4 6 -0.000122559 -0.000010003 -0.000607280 5 6 -0.000122560 0.000010001 -0.000607292 6 6 -0.000103764 -0.000024732 -0.000091634 7 6 -0.000079694 0.000053253 0.000723928 8 6 -0.000079694 -0.000053252 0.000723930 9 1 -0.000008317 0.000002163 -0.000008238 10 1 -0.000001760 0.000003524 -0.000086629 11 1 -0.000001760 -0.000003524 -0.000086633 12 1 -0.000008318 -0.000002163 -0.000008242 13 1 -0.000013809 0.000038575 0.000100525 14 1 -0.000013810 -0.000038569 0.000100524 15 16 0.000259155 -0.000000001 0.000107993 16 8 -0.000720216 -0.000000001 -0.000857391 17 8 0.001308629 0.000000000 -0.000244120 18 1 -0.000014019 -0.000043731 0.000083780 19 1 -0.000014018 0.000043729 0.000083774 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308629 RMS 0.000306107 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 = 0.013414355 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.36319 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728055 0.710388 -0.209711 2 6 0 -0.728054 -0.710390 -0.209709 3 6 0 -1.930019 -1.410061 -0.148062 4 6 0 -3.136541 -0.697678 -0.075307 5 6 0 -3.136541 0.697674 -0.075309 6 6 0 -1.930020 1.410059 -0.148066 7 6 0 0.623796 1.340465 -0.225761 8 6 0 0.623797 -1.340465 -0.225757 9 1 0 -1.936050 -2.498399 -0.146484 10 1 0 -4.078166 -1.242260 -0.014596 11 1 0 -4.078167 1.242256 -0.014600 12 1 0 -1.936052 2.498397 -0.146492 13 1 0 0.845613 1.811786 -1.204943 14 1 0 0.845614 -1.811789 -1.204938 15 16 0 1.734017 0.000001 0.153359 16 8 0 2.838936 0.000000 -0.779820 17 8 0 2.016698 0.000003 1.571000 18 1 0 0.700605 2.175117 0.499852 19 1 0 0.700608 -2.175115 0.499858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420778 0.000000 3 C 2.438201 1.392142 0.000000 4 C 2.793120 2.412267 1.403024 0.000000 5 C 2.412267 2.793120 2.429719 1.395352 0.000000 6 C 1.392142 2.438201 2.820120 2.429719 1.403024 7 C 1.491561 2.456371 3.754117 4.279812 3.817846 8 C 2.456371 1.491561 2.555945 3.817846 4.279812 9 H 3.429223 2.158756 1.088356 2.165373 3.414840 10 H 3.882544 3.397676 2.158820 1.089455 2.157241 11 H 3.397676 3.882544 3.415719 2.157241 1.089455 12 H 2.158756 3.429223 3.908463 3.414840 2.165373 13 H 2.163329 3.135010 4.381943 4.840561 4.286591 14 H 3.135010 2.163329 2.997084 4.286591 4.840561 15 S 2.588101 2.588101 3.937548 4.925583 4.925583 16 O 3.681453 3.681453 5.013016 6.057179 6.057179 17 O 3.348021 3.348021 4.529904 5.454627 5.454627 18 H 2.165636 3.297074 4.493716 4.827779 4.151788 19 H 3.297074 2.165636 2.815192 4.151788 4.827779 6 7 8 9 10 6 C 0.000000 7 C 2.555945 0.000000 8 C 3.754117 2.680930 0.000000 9 H 3.908463 4.614756 2.810678 0.000000 10 H 3.415719 5.368752 4.707726 2.486753 0.000000 11 H 2.158820 4.707726 5.368752 4.312605 2.484516 12 H 1.088356 2.810678 4.614756 4.996796 4.312605 13 H 2.997084 1.109119 3.308276 5.237908 5.915041 14 H 4.381943 3.308276 1.109119 3.054409 5.097537 15 S 3.937548 1.781338 1.781338 4.449865 5.945829 16 O 5.013016 2.647768 2.647768 5.426196 7.069305 17 O 4.529905 2.639198 2.639198 4.981565 6.419089 18 H 2.815192 1.108629 3.590505 5.404763 5.897438 19 H 4.493716 3.590505 1.108629 2.733904 4.896075 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.097537 3.054409 0.000000 14 H 5.915041 5.237908 3.623575 0.000000 15 S 5.945829 4.449865 2.432450 2.432450 0.000000 16 O 7.069305 5.426196 2.727020 2.727020 1.446261 17 O 6.419089 4.981565 3.515659 3.515659 1.445550 18 H 4.896075 2.733905 1.749103 4.338520 2.432925 19 H 5.897438 5.404763 4.338520 1.749103 2.432925 16 17 18 19 16 O 0.000000 17 O 2.490468 0.000000 18 H 3.307741 2.758728 0.000000 19 H 3.307741 2.758728 4.350232 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169213 0.6852166 0.6090981 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4934716210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.100002961840 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075361 0.000007506 0.000361722 2 6 -0.000075360 -0.000007503 0.000361726 3 6 -0.000094533 0.000024200 -0.000087846 4 6 -0.000107950 -0.000009923 -0.000576035 5 6 -0.000107950 0.000009921 -0.000576029 6 6 -0.000094533 -0.000024200 -0.000087849 7 6 -0.000074723 0.000049723 0.000690707 8 6 -0.000074723 -0.000049718 0.000690703 9 1 -0.000007558 0.000002121 -0.000007886 10 1 -0.000000245 0.000003498 -0.000082064 11 1 -0.000000244 -0.000003499 -0.000082061 12 1 -0.000007558 -0.000002121 -0.000007883 13 1 -0.000013180 0.000035812 0.000097576 14 1 -0.000013179 -0.000035817 0.000097577 15 16 0.000239431 0.000000002 0.000102738 16 8 -0.000701971 0.000000000 -0.000804398 17 8 0.001236395 -0.000000002 -0.000248264 18 1 -0.000013378 -0.000043313 0.000078781 19 1 -0.000013379 0.000043314 0.000078786 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236395 RMS 0.000290651 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 = 0.014257071 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.60749 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729105 0.710324 -0.203442 2 6 0 -0.729104 -0.710325 -0.203440 3 6 0 -1.931559 -1.409971 -0.149603 4 6 0 -3.138564 -0.697694 -0.085290 5 6 0 -3.138565 0.697691 -0.085292 6 6 0 -1.931561 1.409969 -0.149607 7 6 0 0.622341 1.341193 -0.213738 8 6 0 0.622342 -1.341193 -0.213734 9 1 0 -1.937544 -2.498315 -0.148132 10 1 0 -4.080599 -1.242280 -0.031372 11 1 0 -4.080600 1.242276 -0.031375 12 1 0 -1.937546 2.498313 -0.148140 13 1 0 0.843681 1.821303 -1.188842 14 1 0 0.843683 -1.821306 -1.188837 15 16 0 1.735277 0.000001 0.153945 16 8 0 2.830362 0.000000 -0.790840 17 8 0 2.032925 0.000003 1.568562 18 1 0 0.698010 2.169742 0.519105 19 1 0 0.698012 -2.169740 0.519111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420649 0.000000 3 C 2.438123 1.392229 0.000000 4 C 2.793201 2.412388 1.402974 0.000000 5 C 2.412388 2.793201 2.429658 1.395385 0.000000 6 C 1.392229 2.438123 2.819939 2.429658 1.402974 7 C 1.491479 2.456672 3.754387 4.279950 3.817723 8 C 2.456672 1.491479 2.555632 3.817723 4.279950 9 H 3.429103 2.158771 1.088362 2.165326 3.414800 10 H 3.882626 3.397808 2.158812 1.089454 2.157272 11 H 3.397808 3.882626 3.415665 2.157272 1.089454 12 H 2.158771 3.429103 3.908289 3.414800 2.165326 13 H 2.163087 3.139079 4.384417 4.839572 4.282360 14 H 3.139079 2.163087 2.991851 4.282360 4.839572 15 S 2.589491 2.589491 3.940285 4.929334 4.929334 16 O 3.676874 3.676874 5.007504 6.050840 6.050840 17 O 3.357583 3.357583 4.545025 5.474149 5.474149 18 H 2.165325 3.294467 4.491787 4.827710 4.153497 19 H 3.294467 2.165325 2.817636 4.153497 4.827710 6 7 8 9 10 6 C 0.000000 7 C 2.555632 0.000000 8 C 3.754387 2.682387 0.000000 9 H 3.908289 4.615099 2.810027 0.000000 10 H 3.415665 5.368914 4.707514 2.486753 0.000000 11 H 2.158812 4.707514 5.368914 4.312580 2.484557 12 H 1.088362 2.810027 4.615099 4.996629 4.312580 13 H 2.991851 1.109201 3.316808 5.241889 5.913866 14 H 4.384417 3.316808 1.109201 3.045756 5.091517 15 S 3.940285 1.781183 1.781183 4.452241 5.949959 16 O 5.007504 2.647112 2.647112 5.421032 7.062679 17 O 4.545025 2.639153 2.639153 4.995324 6.440360 18 H 2.817636 1.108727 3.587401 5.402047 5.897459 19 H 4.491787 3.587401 1.108727 2.738491 4.898810 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.091517 3.045756 0.000000 14 H 5.913866 5.241889 3.642610 0.000000 15 S 5.949959 4.452241 2.432111 2.432111 0.000000 16 O 7.062679 5.421032 2.724418 2.724418 1.446316 17 O 6.440360 4.995324 3.512081 3.512081 1.445592 18 H 4.898810 2.738491 1.749203 4.343587 2.432496 19 H 5.897459 5.402047 4.343587 1.749203 2.432496 16 17 18 19 16 O 0.000000 17 O 2.490519 0.000000 18 H 3.312198 2.755200 0.000000 19 H 3.312198 2.755200 4.339482 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178919 0.6844028 0.6083089 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4466199905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.100150660086 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=4.23D-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 -0.000071019 0.000007918 0.000341710 2 6 -0.000071021 -0.000007918 0.000341708 3 6 -0.000085732 0.000023689 -0.000084042 4 6 -0.000094323 -0.000009781 -0.000545442 5 6 -0.000094323 0.000009779 -0.000545444 6 6 -0.000085733 -0.000023689 -0.000084041 7 6 -0.000069866 0.000046277 0.000657773 8 6 -0.000069866 -0.000046276 0.000657774 9 1 -0.000006841 0.000002080 -0.000007528 10 1 0.000001167 0.000003475 -0.000077594 11 1 0.000001166 -0.000003475 -0.000077595 12 1 -0.000006842 -0.000002080 -0.000007529 13 1 -0.000012584 0.000033081 0.000094601 14 1 -0.000012584 -0.000033079 0.000094603 15 16 0.000220780 -0.000000001 0.000097537 16 8 -0.000682674 0.000000000 -0.000752839 17 8 0.001165775 0.000000000 -0.000251300 18 1 -0.000012741 -0.000042839 0.000073825 19 1 -0.000012741 0.000042840 0.000073823 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165775 RMS 0.000275519 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 = 0.015174056 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.85179 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730137 0.710262 -0.197196 2 6 0 -0.730137 -0.710263 -0.197194 3 6 0 -1.933027 -1.409884 -0.151157 4 6 0 -3.140454 -0.697710 -0.095259 5 6 0 -3.140455 0.697707 -0.095261 6 6 0 -1.933028 1.409882 -0.151161 7 6 0 0.620895 1.341898 -0.201665 8 6 0 0.620896 -1.341898 -0.201662 9 1 0 -1.938965 -2.498235 -0.149792 10 1 0 -4.082848 -1.242300 -0.048107 11 1 0 -4.082849 1.242296 -0.048111 12 1 0 -1.938968 2.498233 -0.149799 13 1 0 0.841786 1.830819 -1.172574 14 1 0 0.841788 -1.830821 -1.172569 15 16 0 1.736478 0.000001 0.154528 16 8 0 2.821593 0.000000 -0.801768 17 8 0 2.049078 0.000003 1.565962 18 1 0 0.695414 2.164225 0.538411 19 1 0 0.695416 -2.164223 0.538417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420525 0.000000 3 C 2.438049 1.392312 0.000000 4 C 2.793278 2.412504 1.402924 0.000000 5 C 2.412504 2.793278 2.429598 1.395418 0.000000 6 C 1.392312 2.438049 2.819766 2.429598 1.402924 7 C 1.491400 2.456964 3.754647 4.280078 3.817598 8 C 2.456964 1.491400 2.555327 3.817598 4.280078 9 H 3.428988 2.158786 1.088368 2.165280 3.414761 10 H 3.882704 3.397935 2.158804 1.089453 2.157303 11 H 3.397935 3.882704 3.415613 2.157303 1.089453 12 H 2.158786 3.428988 3.908121 3.414761 2.165280 13 H 2.162858 3.143152 4.386916 4.838626 4.278175 14 H 3.143152 2.162858 2.986648 4.278175 4.838626 15 S 2.590824 2.590824 3.942903 4.932916 4.932916 16 O 3.672161 3.672161 5.001747 6.044167 6.044167 17 O 3.367080 3.367080 4.559982 5.493423 5.493423 18 H 2.165022 3.291806 4.489817 4.827638 4.155249 19 H 3.291806 2.165022 2.820150 4.155249 4.827638 6 7 8 9 10 6 C 0.000000 7 C 2.555327 0.000000 8 C 3.754647 2.683795 0.000000 9 H 3.908121 4.615430 2.809395 0.000000 10 H 3.415613 5.369064 4.707303 2.486754 0.000000 11 H 2.158804 4.707303 5.369064 4.312557 2.484596 12 H 1.088368 2.809395 4.615430 4.996467 4.312557 13 H 2.986648 1.109279 3.325296 5.245890 5.912740 14 H 4.386916 3.325296 1.109279 3.037120 5.085548 15 S 3.942903 1.781035 1.781035 4.454512 5.953900 16 O 5.001747 2.646485 2.646485 5.415641 7.055680 17 O 4.559982 2.639108 2.639108 5.008941 6.461350 18 H 2.820150 1.108823 3.584153 5.399269 5.897474 19 H 4.489817 3.584153 1.108823 2.743202 4.901607 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.085548 3.037120 0.000000 14 H 5.912740 5.245890 3.661640 0.000000 15 S 5.953900 4.454512 2.431783 2.431783 0.000000 16 O 7.055680 5.415641 2.721954 2.721953 1.446367 17 O 6.461350 5.008941 3.508421 3.508421 1.445636 18 H 4.901607 2.743202 1.749301 4.348479 2.432087 19 H 5.897474 5.399269 4.348479 1.749301 2.432087 16 17 18 19 16 O 0.000000 17 O 2.490567 0.000000 18 H 3.316713 2.751749 0.000000 19 H 3.316713 2.751749 4.328448 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188073 0.6836264 0.6075560 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4018827865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.100290601905 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.40D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066812 0.000008299 0.000322233 2 6 -0.000066811 -0.000008298 0.000322235 3 6 -0.000077436 0.000023199 -0.000080201 4 6 -0.000081599 -0.000009658 -0.000515507 5 6 -0.000081599 0.000009656 -0.000515504 6 6 -0.000077436 -0.000023199 -0.000080200 7 6 -0.000065136 0.000042961 0.000625136 8 6 -0.000065136 -0.000042959 0.000625136 9 1 -0.000006166 0.000002041 -0.000007170 10 1 0.000002473 0.000003452 -0.000073230 11 1 0.000002474 -0.000003452 -0.000073228 12 1 -0.000006166 -0.000002041 -0.000007169 13 1 -0.000012017 0.000030364 0.000091598 14 1 -0.000012017 -0.000030365 0.000091598 15 16 0.000203230 0.000000001 0.000092412 16 8 -0.000662378 -0.000000002 -0.000702695 17 8 0.001096744 0.000000000 -0.000253251 18 1 -0.000012106 -0.000042307 0.000068902 19 1 -0.000012106 0.000042308 0.000068904 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096744 RMS 0.000260701 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 = 0.016173149 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.09609 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731151 0.710202 -0.190972 2 6 0 -0.731151 -0.710203 -0.190970 3 6 0 -1.934421 -1.409801 -0.152722 4 6 0 -3.142209 -0.697726 -0.105213 5 6 0 -3.142210 0.697723 -0.105215 6 6 0 -1.934422 1.409799 -0.152726 7 6 0 0.619458 1.342577 -0.189546 8 6 0 0.619460 -1.342577 -0.189542 9 1 0 -1.940314 -2.498157 -0.151461 10 1 0 -4.084913 -1.242318 -0.064805 11 1 0 -4.084915 1.242314 -0.064808 12 1 0 -1.940316 2.498155 -0.151468 13 1 0 0.839926 1.840326 -1.156141 14 1 0 0.839928 -1.840329 -1.156136 15 16 0 1.737620 0.000001 0.155110 16 8 0 2.812630 0.000000 -0.812601 17 8 0 2.065153 0.000003 1.563200 18 1 0 0.692816 2.158566 0.557763 19 1 0 0.692818 -2.158564 0.557770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420405 0.000000 3 C 2.437977 1.392393 0.000000 4 C 2.793352 2.412616 1.402876 0.000000 5 C 2.412616 2.793352 2.429541 1.395449 0.000000 6 C 1.392393 2.437977 2.819600 2.429541 1.402876 7 C 1.491324 2.457245 3.754895 4.280198 3.817473 8 C 2.457245 1.491324 2.555030 3.817473 4.280198 9 H 3.428878 2.158800 1.088373 2.165235 3.414725 10 H 3.882779 3.398057 2.158796 1.089451 2.157333 11 H 3.398057 3.882779 3.415563 2.157333 1.089451 12 H 2.158800 3.428878 3.907961 3.414725 2.165235 13 H 2.162641 3.147227 4.389439 4.837723 4.274037 14 H 3.147227 2.162641 2.981477 4.274037 4.837723 15 S 2.592101 2.592101 3.945400 4.936327 4.936327 16 O 3.667315 3.667315 4.995745 6.037163 6.037163 17 O 3.376510 3.376510 4.574770 5.512445 5.512445 18 H 2.164728 3.289091 4.487807 4.827564 4.157046 19 H 3.289091 2.164728 2.822735 4.157046 4.827564 6 7 8 9 10 6 C 0.000000 7 C 2.555030 0.000000 8 C 3.754895 2.685153 0.000000 9 H 3.907961 4.615747 2.808782 0.000000 10 H 3.415563 5.369204 4.707094 2.486755 0.000000 11 H 2.158796 4.707094 5.369204 4.312534 2.484633 12 H 1.088373 2.808782 4.615747 4.996313 4.312534 13 H 2.981477 1.109354 3.333735 5.249910 5.911663 14 H 4.389439 3.333735 1.109354 3.028507 5.079634 15 S 3.945400 1.780894 1.780894 4.456678 5.957652 16 O 4.995745 2.645886 2.645886 5.410025 7.048309 17 O 4.574770 2.639063 2.639063 5.022413 6.482058 18 H 2.822735 1.108915 3.580761 5.396429 5.897483 19 H 4.487807 3.580761 1.108915 2.748039 4.904470 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.079634 3.028507 0.000000 14 H 5.911663 5.249910 3.680655 0.000000 15 S 5.957652 4.456678 2.431467 2.431467 0.000000 16 O 7.048309 5.410025 2.719629 2.719629 1.446413 17 O 6.482058 5.022413 3.504680 3.504680 1.445681 18 H 4.904470 2.748039 1.749396 4.353189 2.431697 19 H 5.897483 5.396429 4.353189 1.749396 2.431697 16 17 18 19 16 O 0.000000 17 O 2.490613 0.000000 18 H 3.321283 2.748382 0.000000 19 H 3.321283 2.748382 4.317130 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196691 0.6828874 0.6068391 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3592587402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.100422934727 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062747 0.000008668 0.000303280 2 6 -0.000062747 -0.000008668 0.000303278 3 6 -0.000069614 0.000022731 -0.000076331 4 6 -0.000069762 -0.000009534 -0.000486193 5 6 -0.000069761 0.000009532 -0.000486197 6 6 -0.000069614 -0.000022732 -0.000076332 7 6 -0.000060523 0.000039767 0.000592791 8 6 -0.000060524 -0.000039766 0.000592792 9 1 -0.000005531 0.000002004 -0.000006809 10 1 0.000003682 0.000003430 -0.000068963 11 1 0.000003681 -0.000003430 -0.000068964 12 1 -0.000005531 -0.000002004 -0.000006810 13 1 -0.000011478 0.000027673 0.000088565 14 1 -0.000011479 -0.000027671 0.000088565 15 16 0.000186744 0.000000000 0.000087362 16 8 -0.000641124 -0.000000001 -0.000653936 17 8 0.001029278 0.000000000 -0.000254146 18 1 -0.000011475 -0.000041718 0.000064025 19 1 -0.000011474 0.000041718 0.000064023 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029278 RMS 0.000246187 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 = 0.017267435 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.34039 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732146 0.710144 -0.184768 2 6 0 -0.732146 -0.710145 -0.184766 3 6 0 -1.935741 -1.409722 -0.154299 4 6 0 -3.143831 -0.697742 -0.115153 5 6 0 -3.143832 0.697738 -0.115155 6 6 0 -1.935742 1.409719 -0.154303 7 6 0 0.618031 1.343229 -0.177383 8 6 0 0.618032 -1.343229 -0.177379 9 1 0 -1.941589 -2.498084 -0.153139 10 1 0 -4.086797 -1.242336 -0.081464 11 1 0 -4.086798 1.242332 -0.081468 12 1 0 -1.941591 2.498081 -0.153147 13 1 0 0.838101 1.849821 -1.139546 14 1 0 0.838102 -1.849824 -1.139541 15 16 0 1.738703 0.000001 0.155689 16 8 0 2.803474 0.000000 -0.823339 17 8 0 2.081148 0.000003 1.560274 18 1 0 0.690220 2.152766 0.577157 19 1 0 0.690222 -2.152764 0.577163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420289 0.000000 3 C 2.437909 1.392471 0.000000 4 C 2.793423 2.412722 1.402829 0.000000 5 C 2.412722 2.793423 2.429486 1.395480 0.000000 6 C 1.392471 2.437909 2.819441 2.429486 1.402829 7 C 1.491251 2.457515 3.755133 4.280309 3.817348 8 C 2.457515 1.491251 2.554743 3.817348 4.280309 9 H 3.428772 2.158814 1.088378 2.165193 3.414690 10 H 3.882851 3.398173 2.158787 1.089450 2.157361 11 H 3.398173 3.882851 3.415514 2.157361 1.089450 12 H 2.158814 3.428772 3.907807 3.414690 2.165193 13 H 2.162438 3.151302 4.391985 4.836863 4.269948 14 H 3.151302 2.162438 2.976340 4.269948 4.836863 15 S 2.593321 2.593321 3.947778 4.939569 4.939569 16 O 3.662334 3.662334 4.989498 6.029827 6.029827 17 O 3.385867 3.385867 4.589388 5.531213 5.531213 18 H 2.164444 3.286322 4.485757 4.827488 4.158889 19 H 3.286322 2.164444 2.825391 4.158889 4.827488 6 7 8 9 10 6 C 0.000000 7 C 2.554743 0.000000 8 C 3.755133 2.686458 0.000000 9 H 3.907807 4.616051 2.808191 0.000000 10 H 3.415514 5.369334 4.706888 2.486756 0.000000 11 H 2.158787 4.706888 5.369334 4.312513 2.484668 12 H 1.088378 2.808191 4.616051 4.996165 4.312513 13 H 2.976340 1.109425 3.342120 5.253946 5.910633 14 H 4.391984 3.342120 1.109425 3.019919 5.073775 15 S 3.947778 1.780760 1.780760 4.458739 5.961215 16 O 4.989498 2.645314 2.645314 5.404185 7.040569 17 O 4.589388 2.639018 2.639018 5.035736 6.502480 18 H 2.825391 1.109005 3.577222 5.393529 5.897490 19 H 4.485757 3.577222 1.109005 2.753002 4.907400 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 5.073775 3.019919 0.000000 14 H 5.910633 5.253946 3.699645 0.000000 15 S 5.961216 4.458739 2.431163 2.431163 0.000000 16 O 7.040569 5.404185 2.717447 2.717447 1.446456 17 O 6.502480 5.035736 3.500860 3.500860 1.445727 18 H 4.907400 2.753002 1.749489 4.357711 2.431326 19 H 5.897490 5.393529 4.357711 1.749489 2.431326 16 17 18 19 16 O 0.000000 17 O 2.490656 0.000000 18 H 3.325903 2.745102 0.000000 19 H 3.325903 2.745102 4.305530 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204787 0.6821855 0.6061583 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3187469663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.100547800711 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=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058836 0.000009051 0.000284819 2 6 -0.000058835 -0.000009049 0.000284823 3 6 -0.000062235 0.000022287 -0.000072443 4 6 -0.000058792 -0.000009390 -0.000457493 5 6 -0.000058792 0.000009388 -0.000457483 6 6 -0.000062235 -0.000022287 -0.000072438 7 6 -0.000056026 0.000036695 0.000560738 8 6 -0.000056026 -0.000036693 0.000560738 9 1 -0.000004936 0.000001968 -0.000006451 10 1 0.000004794 0.000003408 -0.000064797 11 1 0.000004794 -0.000003409 -0.000064794 12 1 -0.000004936 -0.000001969 -0.000006449 13 1 -0.000010967 0.000025006 0.000085503 14 1 -0.000010966 -0.000025009 0.000085505 15 16 0.000171286 0.000000001 0.000082385 16 8 -0.000618946 -0.000000003 -0.000606530 17 8 0.000963351 0.000000002 -0.000254011 18 1 -0.000010848 -0.000041068 0.000059187 19 1 -0.000010849 0.000041070 0.000059189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963351 RMS 0.000231966 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 = 0.018478443 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.58470 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733122 0.710089 -0.178584 2 6 0 -0.733121 -0.710090 -0.178582 3 6 0 -1.936987 -1.409646 -0.155885 4 6 0 -3.145320 -0.697757 -0.125079 5 6 0 -3.145321 0.697753 -0.125081 6 6 0 -1.936988 1.409643 -0.155889 7 6 0 0.616613 1.343854 -0.165176 8 6 0 0.616615 -1.343854 -0.165172 9 1 0 -1.942791 -2.498013 -0.154826 10 1 0 -4.088498 -1.242353 -0.098087 11 1 0 -4.088499 1.242349 -0.098090 12 1 0 -1.942793 2.498011 -0.154833 13 1 0 0.836309 1.859298 -1.122791 14 1 0 0.836311 -1.859301 -1.122785 15 16 0 1.739727 0.000001 0.156267 16 8 0 2.794128 0.000000 -0.833978 17 8 0 2.097060 0.000003 1.557186 18 1 0 0.687627 2.146824 0.596585 19 1 0 0.687629 -2.146822 0.596591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420179 0.000000 3 C 2.437844 1.392547 0.000000 4 C 2.793491 2.412824 1.402784 0.000000 5 C 2.412824 2.793491 2.429434 1.395510 0.000000 6 C 1.392547 2.437844 2.819289 2.429434 1.402784 7 C 1.491182 2.457774 3.755359 4.280412 3.817224 8 C 2.457774 1.491182 2.554466 3.817224 4.280412 9 H 3.428670 2.158827 1.088383 2.165152 3.414657 10 H 3.882919 3.398285 2.158779 1.089449 2.157388 11 H 3.398285 3.882919 3.415468 2.157388 1.089449 12 H 2.158827 3.428670 3.907661 3.414657 2.165152 13 H 2.162249 3.155376 4.394550 4.836044 4.265910 14 H 3.155376 2.162249 2.971239 4.265910 4.836044 15 S 2.594481 2.594481 3.950034 4.942642 4.942642 16 O 3.657219 3.657219 4.983006 6.022162 6.022162 17 O 3.395151 3.395151 4.603831 5.549723 5.549723 18 H 2.164168 3.283500 4.483669 4.827414 4.160781 19 H 3.283500 2.164168 2.828119 4.160781 4.827413 6 7 8 9 10 6 C 0.000000 7 C 2.554466 0.000000 8 C 3.755359 2.687709 0.000000 9 H 3.907661 4.616341 2.807623 0.000000 10 H 3.415468 5.369455 4.706686 2.486757 0.000000 11 H 2.158779 4.706686 5.369455 4.312492 2.484702 12 H 1.088383 2.807623 4.616341 4.996024 4.312492 13 H 2.971239 1.109493 3.350445 5.257995 5.909651 14 H 4.394550 3.350446 1.109493 3.011362 5.067975 15 S 3.950034 1.780633 1.780633 4.460694 5.964591 16 O 4.983007 2.644770 2.644770 5.398121 7.032461 17 O 4.603831 2.638975 2.638975 5.048907 6.522615 18 H 2.828119 1.109091 3.573535 5.390569 5.897496 19 H 4.483669 3.573535 1.109091 2.758092 4.910400 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.067975 3.011362 0.000000 14 H 5.909652 5.257995 3.718599 0.000000 15 S 5.964591 4.460694 2.430872 2.430872 0.000000 16 O 7.032461 5.398121 2.715411 2.715411 1.446494 17 O 6.522615 5.048907 3.496962 3.496962 1.445774 18 H 4.910400 2.758092 1.749580 4.362038 2.430976 19 H 5.897496 5.390568 4.362038 1.749580 2.430976 16 17 18 19 16 O 0.000000 17 O 2.490696 0.000000 18 H 3.330572 2.741915 0.000000 19 H 3.330572 2.741915 4.293646 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212374 0.6815207 0.6055133 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2803467891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.100665336476 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-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 -0.000055044 0.000009365 0.000266839 2 6 -0.000055045 -0.000009366 0.000266835 3 6 -0.000055366 0.000021866 -0.000068526 4 6 -0.000048625 -0.000009299 -0.000429361 5 6 -0.000048625 0.000009298 -0.000429376 6 6 -0.000055367 -0.000021866 -0.000068531 7 6 -0.000051652 0.000033768 0.000528970 8 6 -0.000051653 -0.000033768 0.000528970 9 1 -0.000004380 0.000001935 -0.000006087 10 1 0.000005815 0.000003388 -0.000060716 11 1 0.000005814 -0.000003388 -0.000060721 12 1 -0.000004380 -0.000001935 -0.000006093 13 1 -0.000010477 0.000022371 0.000082412 14 1 -0.000010479 -0.000022365 0.000082409 15 16 0.000156830 0.000000000 0.000077496 16 8 -0.000595853 0.000000002 -0.000560481 17 8 0.000898939 -0.000000003 -0.000252836 18 1 -0.000010226 -0.000040362 0.000054402 19 1 -0.000010225 0.000040359 0.000054397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898939 RMS 0.000218027 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 = 0.019805186 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.82900 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734077 0.710036 -0.172419 2 6 0 -0.734077 -0.710038 -0.172417 3 6 0 -1.938158 -1.409574 -0.157481 4 6 0 -3.146675 -0.697771 -0.134990 5 6 0 -3.146676 0.697768 -0.134992 6 6 0 -1.938160 1.409571 -0.157485 7 6 0 0.615206 1.344451 -0.152928 8 6 0 0.615207 -1.344451 -0.152924 9 1 0 -1.943919 -2.497946 -0.156520 10 1 0 -4.090019 -1.242369 -0.114672 11 1 0 -4.090020 1.242364 -0.114676 12 1 0 -1.943921 2.497944 -0.156527 13 1 0 0.834550 1.868752 -1.105878 14 1 0 0.834551 -1.868754 -1.105872 15 16 0 1.740693 0.000001 0.156841 16 8 0 2.784591 0.000000 -0.844517 17 8 0 2.112886 0.000003 1.553935 18 1 0 0.685037 2.140741 0.616040 19 1 0 0.685040 -2.140739 0.616046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420074 0.000000 3 C 2.437782 1.392619 0.000000 4 C 2.793555 2.412920 1.402741 0.000000 5 C 2.412920 2.793555 2.429384 1.395539 0.000000 6 C 1.392619 2.437782 2.819145 2.429384 1.402741 7 C 1.491116 2.458021 3.755575 4.280507 3.817103 8 C 2.458021 1.491116 2.554200 3.817103 4.280507 9 H 3.428574 2.158839 1.088388 2.165113 3.414626 10 H 3.882984 3.398391 2.158771 1.089448 2.157415 11 H 3.398391 3.882984 3.415423 2.157415 1.089448 12 H 2.158839 3.428574 3.907522 3.414626 2.165113 13 H 2.162072 3.159445 4.397133 4.835268 4.261922 14 H 3.159444 2.162072 2.966178 4.261922 4.835268 15 S 2.595583 2.595583 3.952169 4.945545 4.945545 16 O 3.651971 3.651971 4.976271 6.014169 6.014169 17 O 3.404357 3.404357 4.618096 5.567974 5.567974 18 H 2.163902 3.280623 4.481543 4.827341 4.162721 19 H 3.280624 2.163902 2.830921 4.162721 4.827341 6 7 8 9 10 6 C 0.000000 7 C 2.554199 0.000000 8 C 3.755575 2.688903 0.000000 9 H 3.907522 4.616616 2.807078 0.000000 10 H 3.415423 5.369566 4.706488 2.486759 0.000000 11 H 2.158771 4.706488 5.369566 4.312473 2.484733 12 H 1.088388 2.807078 4.616616 4.995889 4.312473 13 H 2.966178 1.109556 3.358706 5.262054 5.908717 14 H 4.397133 3.358706 1.109556 3.002840 5.062235 15 S 3.952169 1.780513 1.780513 4.462544 5.967780 16 O 4.976271 2.644253 2.644253 5.391834 7.023988 17 O 4.618096 2.638933 2.638933 5.061923 6.542459 18 H 2.830921 1.109174 3.569699 5.387548 5.897502 19 H 4.481543 3.569699 1.109174 2.763309 4.913471 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.062235 3.002840 0.000000 14 H 5.908716 5.262054 3.737505 0.000000 15 S 5.967780 4.462544 2.430593 2.430593 0.000000 16 O 7.023988 5.391834 2.713522 2.713522 1.446527 17 O 6.542459 5.061924 3.492988 3.492988 1.445821 18 H 4.913471 2.763309 1.749667 4.366164 2.430646 19 H 5.897503 5.387549 4.366164 1.749667 2.430646 16 17 18 19 16 O 0.000000 17 O 2.490734 0.000000 18 H 3.335285 2.738824 0.000000 19 H 3.335285 2.738824 4.281480 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219467 0.6808930 0.6049042 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2440562864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.chk" B after Tr= -0.000153 0.000000 0.000408 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100775672867 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051402 0.000009680 0.000249300 2 6 -0.000051401 -0.000009677 0.000249307 3 6 -0.000048936 0.000021463 -0.000064609 4 6 -0.000039268 -0.000009196 -0.000401816 5 6 -0.000039268 0.000009194 -0.000401797 6 6 -0.000048934 -0.000021463 -0.000064603 7 6 -0.000047391 0.000030979 0.000497485 8 6 -0.000047391 -0.000030975 0.000497485 9 1 -0.000003860 0.000001903 -0.000005736 10 1 0.000006744 0.000003369 -0.000056735 11 1 0.000006746 -0.000003370 -0.000056728 12 1 -0.000003860 -0.000001903 -0.000005729 13 1 -0.000010015 0.000019757 0.000079286 14 1 -0.000010013 -0.000019766 0.000079288 15 16 0.000143335 -0.000000001 0.000072680 16 8 -0.000571879 -0.000000004 -0.000515734 17 8 0.000836009 0.000000005 -0.000250662 18 1 -0.000009606 -0.000039592 0.000049656 19 1 -0.000009609 0.000039596 0.000049663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836009 RMS 0.000204358 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 = 0.021278090 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.07330 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735013 0.709986 -0.166272 2 6 0 -0.735012 -0.709988 -0.166270 3 6 0 -1.939255 -1.409505 -0.159085 4 6 0 -3.147898 -0.697785 -0.144887 5 6 0 -3.147898 0.697782 -0.144888 6 6 0 -1.939256 1.409503 -0.159089 7 6 0 0.613808 1.345019 -0.140642 8 6 0 0.613809 -1.345019 -0.140638 9 1 0 -1.944973 -2.497882 -0.158221 10 1 0 -4.091359 -1.242383 -0.131224 11 1 0 -4.091360 1.242379 -0.131227 12 1 0 -1.944975 2.497880 -0.158228 13 1 0 0.832822 1.878176 -1.088811 14 1 0 0.832824 -1.878179 -1.088805 15 16 0 1.741599 0.000001 0.157413 16 8 0 2.774866 0.000000 -0.854953 17 8 0 2.128623 0.000003 1.550520 18 1 0 0.682453 2.134518 0.635516 19 1 0 0.682455 -2.134515 0.635523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419974 0.000000 3 C 2.437724 1.392687 0.000000 4 C 2.793616 2.413011 1.402699 0.000000 5 C 2.413011 2.793616 2.429337 1.395566 0.000000 6 C 1.392687 2.437724 2.819008 2.429337 1.402699 7 C 1.491053 2.458256 3.755779 4.280595 3.816984 8 C 2.458256 1.491053 2.553945 3.816984 4.280595 9 H 3.428482 2.158851 1.088392 2.165077 3.414597 10 H 3.883045 3.398491 2.158764 1.089447 2.157440 11 H 3.398491 3.883045 3.415381 2.157440 1.089447 12 H 2.158851 3.428482 3.907390 3.414597 2.165077 13 H 2.161909 3.163507 4.399733 4.834532 4.257987 14 H 3.163507 2.161909 2.961157 4.257987 4.834532 15 S 2.596624 2.596624 3.954183 4.948280 4.948279 16 O 3.646589 3.646589 4.969293 6.005850 6.005850 17 O 3.413482 3.413482 4.632181 5.585963 5.585963 18 H 2.163646 3.277694 4.479380 4.827272 4.164714 19 H 3.277694 2.163646 2.833797 4.164713 4.827272 6 7 8 9 10 6 C 0.000000 7 C 2.553945 0.000000 8 C 3.755779 2.690038 0.000000 9 H 3.907390 4.616878 2.806558 0.000000 10 H 3.415381 5.369668 4.706297 2.486761 0.000000 11 H 2.158764 4.706297 5.369668 4.312455 2.484763 12 H 1.088392 2.806558 4.616878 4.995762 4.312455 13 H 2.961157 1.109616 3.366895 5.266121 5.907828 14 H 4.399733 3.366895 1.109616 2.994357 5.056558 15 S 3.954183 1.780400 1.780400 4.464287 5.970782 16 O 4.969293 2.643764 2.643764 5.385326 7.015152 17 O 4.632180 2.638894 2.638894 5.074782 6.562010 18 H 2.833797 1.109253 3.565712 5.384470 5.897511 19 H 4.479380 3.565712 1.109253 2.768654 4.916615 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 5.056558 2.994357 0.000000 14 H 5.907828 5.266121 3.756355 0.000000 15 S 5.970782 4.464287 2.430327 2.430327 0.000000 16 O 7.015152 5.385326 2.711783 2.711783 1.446557 17 O 6.562009 5.074782 3.488940 3.488940 1.445868 18 H 4.916615 2.768654 1.749750 4.370084 2.430336 19 H 5.897511 5.384470 4.370083 1.749750 2.430336 16 17 18 19 16 O 0.000000 17 O 2.490769 0.000000 18 H 3.340039 2.735835 0.000000 19 H 3.340039 2.735835 4.269033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226077 0.6803021 0.6043308 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2098742563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.100878934752 A.U. after 12 cycles NFock= 11 Conv=0.78D-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 -0.000047911 0.000009994 0.000232197 2 6 -0.000047913 -0.000009997 0.000232182 3 6 -0.000042921 0.000021087 -0.000060660 4 6 -0.000030700 -0.000009081 -0.000374776 5 6 -0.000030700 0.000009080 -0.000374795 6 6 -0.000042923 -0.000021089 -0.000060669 7 6 -0.000043239 0.000028317 0.000466272 8 6 -0.000043240 -0.000028319 0.000466273 9 1 -0.000003377 0.000001873 -0.000005371 10 1 0.000007592 0.000003351 -0.000052824 11 1 0.000007591 -0.000003349 -0.000052833 12 1 -0.000003378 -0.000001873 -0.000005378 13 1 -0.000009570 0.000017194 0.000076134 14 1 -0.000009572 -0.000017184 0.000076134 15 16 0.000130787 0.000000003 0.000067942 16 8 -0.000547059 0.000000001 -0.000472264 17 8 0.000774526 -0.000000006 -0.000247500 18 1 -0.000008997 -0.000038769 0.000044973 19 1 -0.000008995 0.000038766 0.000044964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774526 RMS 0.000190946 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 = 0.022924382 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.31760 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735927 0.709939 -0.160141 2 6 0 -0.735926 -0.709940 -0.160139 3 6 0 -1.940276 -1.409441 -0.160697 4 6 0 -3.148987 -0.697798 -0.154769 5 6 0 -3.148988 0.697795 -0.154771 6 6 0 -1.940277 1.409439 -0.160701 7 6 0 0.612421 1.345556 -0.128319 8 6 0 0.612422 -1.345556 -0.128315 9 1 0 -1.945953 -2.497822 -0.159927 10 1 0 -4.092520 -1.242397 -0.147739 11 1 0 -4.092521 1.242393 -0.147744 12 1 0 -1.945955 2.497820 -0.159935 13 1 0 0.831125 1.887567 -1.071592 14 1 0 0.831127 -1.887569 -1.071586 15 16 0 1.742447 0.000001 0.157982 16 8 0 2.764955 0.000000 -0.865286 17 8 0 2.144269 0.000003 1.546942 18 1 0 0.679876 2.128154 0.655009 19 1 0 0.679878 -2.128152 0.655014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419879 0.000000 3 C 2.437669 1.392752 0.000000 4 C 2.793674 2.413098 1.402660 0.000000 5 C 2.413098 2.793674 2.429293 1.395593 0.000000 6 C 1.392752 2.437669 2.818880 2.429293 1.402660 7 C 1.490994 2.458479 3.755971 4.280676 3.816870 8 C 2.458479 1.490994 2.553703 3.816870 4.280676 9 H 3.428396 2.158863 1.088397 2.165042 3.414570 10 H 3.883103 3.398586 2.158756 1.089446 2.157463 11 H 3.398586 3.883103 3.415341 2.157463 1.089446 12 H 2.158863 3.428396 3.907265 3.414570 2.165042 13 H 2.161760 3.167561 4.402347 4.833837 4.254107 14 H 3.167561 2.161759 2.956180 4.254107 4.833836 15 S 2.597605 2.597605 3.956075 4.950845 4.950845 16 O 3.641073 3.641073 4.962072 5.997205 5.997205 17 O 3.422524 3.422524 4.646081 5.603688 5.603688 18 H 2.163401 3.274713 4.477181 4.827209 4.166758 19 H 3.274713 2.163401 2.836748 4.166758 4.827209 6 7 8 9 10 6 C 0.000000 7 C 2.553703 0.000000 8 C 3.755971 2.691112 0.000000 9 H 3.907265 4.617124 2.806065 0.000000 10 H 3.415341 5.369763 4.706113 2.486763 0.000000 11 H 2.158756 4.706113 5.369763 4.312437 2.484791 12 H 1.088397 2.806065 4.617124 4.995643 4.312437 13 H 2.956180 1.109672 3.375009 5.270194 5.906985 14 H 4.402347 3.375009 1.109672 2.985918 5.050945 15 S 3.956075 1.780294 1.780294 4.465924 5.973597 16 O 4.962072 2.643301 2.643301 5.378596 7.005953 17 O 4.646082 2.638858 2.638858 5.087480 6.581265 18 H 2.836748 1.109329 3.561574 5.381334 5.897524 19 H 4.477181 3.561574 1.109329 2.774126 4.919834 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 5.050945 2.985918 0.000000 14 H 5.906984 5.270193 3.775137 0.000000 15 S 5.973597 4.465925 2.430075 2.430075 0.000000 16 O 7.005953 5.378596 2.710197 2.710197 1.446582 17 O 6.581265 5.087480 3.484819 3.484819 1.445916 18 H 4.919834 2.774126 1.749830 4.373790 2.430047 19 H 5.897524 5.381335 4.373791 1.749830 2.430047 16 17 18 19 16 O 0.000000 17 O 2.490802 0.000000 18 H 3.344830 2.732951 0.000000 19 H 3.344830 2.732951 4.256306 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232218 0.6797480 0.6037931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1778004796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.100975240833 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-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 -0.000044530 0.000010236 0.000215471 2 6 -0.000044529 -0.000010232 0.000215490 3 6 -0.000037420 0.000020735 -0.000056729 4 6 -0.000022845 -0.000009035 -0.000348282 5 6 -0.000022845 0.000009034 -0.000348260 6 6 -0.000037417 -0.000020735 -0.000056723 7 6 -0.000039198 0.000025816 0.000435325 8 6 -0.000039197 -0.000025811 0.000435325 9 1 -0.000002931 0.000001845 -0.000005022 10 1 0.000008354 0.000003333 -0.000049011 11 1 0.000008355 -0.000003334 -0.000049002 12 1 -0.000002931 -0.000001845 -0.000005015 13 1 -0.000009149 0.000014647 0.000072949 14 1 -0.000009147 -0.000014656 0.000072950 15 16 0.000119112 -0.000000005 0.000063320 16 8 -0.000521361 -0.000000002 -0.000430079 17 8 0.000714459 0.000000008 -0.000243365 18 1 -0.000008389 -0.000037881 0.000040325 19 1 -0.000008391 0.000037884 0.000040333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714459 RMS 0.000177781 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 = 0.024774405 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.56191 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736820 0.709895 -0.154025 2 6 0 -0.736820 -0.709896 -0.154023 3 6 0 -1.941221 -1.409381 -0.162315 4 6 0 -3.149945 -0.697811 -0.164637 5 6 0 -3.149945 0.697807 -0.164638 6 6 0 -1.941222 1.409378 -0.162319 7 6 0 0.611045 1.346063 -0.115962 8 6 0 0.611046 -1.346062 -0.115957 9 1 0 -1.946859 -2.497766 -0.161639 10 1 0 -4.093502 -1.242410 -0.164223 11 1 0 -4.093503 1.242406 -0.164226 12 1 0 -1.946861 2.497764 -0.161645 13 1 0 0.829459 1.896919 -1.054225 14 1 0 0.829460 -1.896922 -1.054219 15 16 0 1.743236 0.000001 0.158548 16 8 0 2.754858 0.000000 -0.875513 17 8 0 2.159821 0.000003 1.543202 18 1 0 0.677308 2.121652 0.674508 19 1 0 0.677310 -2.121649 0.674515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419790 0.000000 3 C 2.437617 1.392814 0.000000 4 C 2.793728 2.413179 1.402623 0.000000 5 C 2.413179 2.793728 2.429251 1.395618 0.000000 6 C 1.392814 2.437617 2.818759 2.429251 1.402623 7 C 1.490939 2.458689 3.756152 4.280751 3.816759 8 C 2.458689 1.490939 2.553473 3.816759 4.280751 9 H 3.428314 2.158873 1.088400 2.165009 3.414545 10 H 3.883157 3.398675 2.158749 1.089445 2.157485 11 H 3.398675 3.883157 3.415303 2.157485 1.089445 12 H 2.158873 3.428314 3.907149 3.414545 2.165009 13 H 2.161623 3.171604 4.404973 4.833181 4.250281 14 H 3.171604 2.161623 2.951248 4.250281 4.833181 15 S 2.598524 2.598524 3.957844 4.953242 4.953242 16 O 3.635425 3.635425 4.954610 5.988237 5.988237 17 O 3.431480 3.431481 4.659796 5.621145 5.621145 18 H 2.163166 3.271679 4.474948 4.827152 4.168857 19 H 3.271679 2.163166 2.839774 4.168857 4.827152 6 7 8 9 10 6 C 0.000000 7 C 2.553473 0.000000 8 C 3.756152 2.692125 0.000000 9 H 3.907149 4.617356 2.805599 0.000000 10 H 3.415303 5.369849 4.705937 2.486765 0.000000 11 H 2.158749 4.705937 5.369849 4.312421 2.484816 12 H 1.088400 2.805599 4.617356 4.995530 4.312421 13 H 2.951248 1.109723 3.383043 5.274268 5.906186 14 H 4.404973 3.383043 1.109723 2.977526 5.045397 15 S 3.957844 1.780195 1.780195 4.467455 5.976226 16 O 4.954610 2.642865 2.642865 5.371647 6.996395 17 O 4.659796 2.638827 2.638827 5.100015 6.600223 18 H 2.839774 1.109402 3.557284 5.378143 5.897543 19 H 4.474947 3.557284 1.109402 2.779726 4.923128 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 5.045398 2.977527 0.000000 14 H 5.906186 5.274269 3.793840 0.000000 15 S 5.976226 4.467455 2.429836 2.429836 0.000000 16 O 6.996395 5.371647 2.708764 2.708764 1.446604 17 O 6.600223 5.100015 3.480629 3.480629 1.445963 18 H 4.923128 2.779726 1.749907 4.377280 2.429778 19 H 5.897543 5.378142 4.377280 1.749907 2.429778 16 17 18 19 16 O 0.000000 17 O 2.490833 0.000000 18 H 3.349655 2.730177 0.000000 19 H 3.349655 2.730177 4.243301 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237901 0.6792307 0.6032909 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1478313665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.101064703390 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 -0.000041309 0.000010488 0.000199154 2 6 -0.000041311 -0.000010491 0.000199141 3 6 -0.000032298 0.000020404 -0.000052783 4 6 -0.000015743 -0.000008962 -0.000322229 5 6 -0.000015743 0.000008961 -0.000322253 6 6 -0.000032301 -0.000020404 -0.000052784 7 6 -0.000035247 0.000023440 0.000404631 8 6 -0.000035248 -0.000023442 0.000404631 9 1 -0.000002518 0.000001819 -0.000004661 10 1 0.000009040 0.000003318 -0.000045257 11 1 0.000009038 -0.000003316 -0.000045265 12 1 -0.000002518 -0.000001818 -0.000004669 13 1 -0.000008744 0.000012157 0.000069734 14 1 -0.000008746 -0.000012147 0.000069734 15 16 0.000108361 0.000000008 0.000058801 16 8 -0.000494876 -0.000000002 -0.000389077 17 8 0.000655750 -0.000000009 -0.000238332 18 1 -0.000007794 -0.000036940 0.000035746 19 1 -0.000007792 0.000036938 0.000035738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655750 RMS 0.000164851 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 = 0.026881924 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.80621 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737692 0.709853 -0.147924 2 6 0 -0.737692 -0.709854 -0.147922 3 6 0 -1.942090 -1.409324 -0.163938 4 6 0 -3.150770 -0.697822 -0.174490 5 6 0 -3.150770 0.697819 -0.174492 6 6 0 -1.942092 1.409322 -0.163943 7 6 0 0.609679 1.346537 -0.103572 8 6 0 0.609681 -1.346537 -0.103568 9 1 0 -1.947690 -2.497714 -0.163354 10 1 0 -4.094305 -1.242422 -0.180673 11 1 0 -4.094307 1.242418 -0.180677 12 1 0 -1.947693 2.497711 -0.163362 13 1 0 0.827821 1.906227 -1.036712 14 1 0 0.827822 -1.906229 -1.036707 15 16 0 1.743966 0.000001 0.159110 16 8 0 2.744578 0.000000 -0.885633 17 8 0 2.175276 0.000003 1.539298 18 1 0 0.674749 2.115011 0.694011 19 1 0 0.674751 -2.115009 0.694017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419707 0.000000 3 C 2.437569 1.392872 0.000000 4 C 2.793778 2.413254 1.402587 0.000000 5 C 2.413254 2.793778 2.429212 1.395641 0.000000 6 C 1.392872 2.437569 2.818646 2.429212 1.402587 7 C 1.490887 2.458886 3.756320 4.280819 3.816654 8 C 2.458886 1.490887 2.553257 3.816654 4.280819 9 H 3.428238 2.158883 1.088404 2.164979 3.414521 10 H 3.883208 3.398758 2.158742 1.089444 2.157506 11 H 3.398758 3.883208 3.415267 2.157506 1.089444 12 H 2.158883 3.428238 3.907039 3.414521 2.164979 13 H 2.161501 3.175635 4.407610 4.832565 4.246511 14 H 3.175635 2.161501 2.946363 4.246511 4.832564 15 S 2.599382 2.599382 3.959491 4.955470 4.955470 16 O 3.629643 3.629643 4.946908 5.978946 5.978946 17 O 3.440348 3.440348 4.673321 5.638333 5.638333 18 H 2.162941 3.268594 4.472680 4.827103 4.171011 19 H 3.268594 2.162942 2.842875 4.171011 4.827103 6 7 8 9 10 6 C 0.000000 7 C 2.553257 0.000000 8 C 3.756320 2.693074 0.000000 9 H 3.907039 4.617573 2.805161 0.000000 10 H 3.415267 5.369928 4.705770 2.486767 0.000000 11 H 2.158742 4.705770 5.369928 4.312406 2.484841 12 H 1.088404 2.805161 4.617573 4.995425 4.312406 13 H 2.946363 1.109770 3.390990 5.278344 5.905432 14 H 4.407609 3.390990 1.109770 2.969187 5.039918 15 S 3.959491 1.780103 1.780103 4.468880 5.978669 16 O 4.946908 2.642455 2.642455 5.364479 6.986480 17 O 4.673321 2.638800 2.638800 5.112384 6.618880 18 H 2.842875 1.109470 3.552841 5.374895 5.897569 19 H 4.472680 3.552841 1.109470 2.785453 4.926499 11 12 13 14 15 11 H 0.000000 12 H 2.486767 0.000000 13 H 5.039918 2.969187 0.000000 14 H 5.905431 5.278343 3.812456 0.000000 15 S 5.978669 4.468880 2.429611 2.429611 0.000000 16 O 6.986480 5.364479 2.707487 2.707487 1.446621 17 O 6.618881 5.112384 3.476371 3.476371 1.446011 18 H 4.926499 2.785453 1.749979 4.380547 2.429529 19 H 5.897569 5.374895 4.380547 1.749979 2.429529 16 17 18 19 16 O 0.000000 17 O 2.490862 0.000000 18 H 3.354510 2.727517 0.000000 19 H 3.354510 2.727517 4.230020 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243136 0.6787499 0.6028243 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1199667692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.101147428154 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 -0.000038222 0.000010708 0.000183156 2 6 -0.000038221 -0.000010704 0.000183164 3 6 -0.000027615 0.000020095 -0.000048853 4 6 -0.000009343 -0.000008912 -0.000296675 5 6 -0.000009343 0.000008912 -0.000296657 6 6 -0.000027612 -0.000020095 -0.000048853 7 6 -0.000031414 0.000021230 0.000374193 8 6 -0.000031413 -0.000021227 0.000374193 9 1 -0.000002140 0.000001794 -0.000004313 10 1 0.000009644 0.000003302 -0.000041590 11 1 0.000009645 -0.000003303 -0.000041584 12 1 -0.000002139 -0.000001794 -0.000004305 13 1 -0.000008362 0.000009685 0.000066483 14 1 -0.000008361 -0.000009693 0.000066482 15 16 0.000098516 -0.000000009 0.000054316 16 8 -0.000467607 0.000000001 -0.000349242 17 8 0.000598379 0.000000009 -0.000232329 18 1 -0.000007196 -0.000035934 0.000031204 19 1 -0.000007197 0.000035936 0.000031212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598379 RMS 0.000152146 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 = 0.029294648 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.05051 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738543 0.709814 -0.141837 2 6 0 -0.738542 -0.709815 -0.141835 3 6 0 -1.942884 -1.409272 -0.165567 4 6 0 -3.151462 -0.697833 -0.184329 5 6 0 -3.151463 0.697830 -0.184331 6 6 0 -1.942885 1.409269 -0.165571 7 6 0 0.608325 1.346979 -0.091152 8 6 0 0.608327 -1.346978 -0.091148 9 1 0 -1.948447 -2.497665 -0.165073 10 1 0 -4.094931 -1.242434 -0.197092 11 1 0 -4.094932 1.242429 -0.197096 12 1 0 -1.948450 2.497663 -0.165080 13 1 0 0.826211 1.915485 -1.019059 14 1 0 0.826212 -1.915488 -1.019053 15 16 0 1.744637 0.000001 0.159669 16 8 0 2.734115 0.000000 -0.895643 17 8 0 2.190632 0.000003 1.535231 18 1 0 0.672202 2.108234 0.713509 19 1 0 0.672204 -2.108231 0.713515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419629 0.000000 3 C 2.437524 1.392926 0.000000 4 C 2.793825 2.413324 1.402554 0.000000 5 C 2.413324 2.793825 2.429175 1.395663 0.000000 6 C 1.392926 2.437524 2.818541 2.429175 1.402554 7 C 1.490839 2.459069 3.756477 4.280881 3.816554 8 C 2.459069 1.490839 2.553056 3.816554 4.280881 9 H 3.428167 2.158893 1.088408 2.164950 3.414499 10 H 3.883255 3.398836 2.158735 1.089443 2.157526 11 H 3.398836 3.883255 3.415234 2.157526 1.089443 12 H 2.158893 3.428167 3.906938 3.414499 2.164950 13 H 2.161392 3.179650 4.410254 4.831986 4.242799 14 H 3.179651 2.161392 2.941528 4.242799 4.831986 15 S 2.600177 2.600177 3.961015 4.957529 4.957529 16 O 3.623729 3.623729 4.938965 5.969335 5.969335 17 O 3.449124 3.449124 4.686654 5.655249 5.655249 18 H 2.162729 3.265458 4.470380 4.827063 4.173221 19 H 3.265457 2.162729 2.846053 4.173221 4.827063 6 7 8 9 10 6 C 0.000000 7 C 2.553056 0.000000 8 C 3.756477 2.693957 0.000000 9 H 3.906938 4.617774 2.804753 0.000000 10 H 3.415234 5.370000 4.705612 2.486770 0.000000 11 H 2.158735 4.705612 5.370000 4.312392 2.484863 12 H 1.088408 2.804753 4.617774 4.995327 4.312392 13 H 2.941528 1.109813 3.398847 5.282415 5.904720 14 H 4.410254 3.398847 1.109813 2.960903 5.034509 15 S 3.961015 1.780018 1.780018 4.470197 5.980926 16 O 4.938965 2.642071 2.642071 5.357094 6.976209 17 O 4.686654 2.638780 2.638780 5.124584 6.637236 18 H 2.846052 1.109535 3.548245 5.371593 5.897604 19 H 4.470380 3.548245 1.109535 2.791306 4.929948 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.034509 2.960904 0.000000 14 H 5.904720 5.282416 3.830973 0.000000 15 S 5.980926 4.470197 2.429401 2.429401 0.000000 16 O 6.976209 5.357094 2.706366 2.706366 1.446634 17 O 6.637236 5.124584 3.472048 3.472048 1.446058 18 H 4.929948 2.791306 1.750046 4.383586 2.429300 19 H 5.897604 5.371593 4.383586 1.750046 2.429300 16 17 18 19 16 O 0.000000 17 O 2.490888 0.000000 18 H 3.359390 2.724976 0.000000 19 H 3.359391 2.724976 4.216465 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247934 0.6783057 0.6023930 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0942049152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.101223514149 A.U. after 12 cycles NFock= 11 Conv=0.82D-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 -0.000035310 0.000010968 0.000167497 2 6 -0.000035310 -0.000010970 0.000167488 3 6 -0.000023261 0.000019811 -0.000044918 4 6 -0.000003670 -0.000008803 -0.000271511 5 6 -0.000003670 0.000008802 -0.000271531 6 6 -0.000023263 -0.000019811 -0.000044918 7 6 -0.000027665 0.000019154 0.000343987 8 6 -0.000027666 -0.000019155 0.000343985 9 1 -0.000001795 0.000001771 -0.000003952 10 1 0.000010177 0.000003288 -0.000037980 11 1 0.000010175 -0.000003287 -0.000037987 12 1 -0.000001796 -0.000001771 -0.000003959 13 1 -0.000007994 0.000007273 0.000063198 14 1 -0.000007994 -0.000007265 0.000063198 15 16 0.000089498 0.000000010 0.000049908 16 8 -0.000439537 -0.000000003 -0.000310553 17 8 0.000542302 -0.000000010 -0.000225407 18 1 -0.000006610 -0.000034873 0.000026731 19 1 -0.000006610 0.000034871 0.000026724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542302 RMS 0.000139652 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 = 0.032088358 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.29481 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739371 0.709778 -0.135761 2 6 0 -0.739370 -0.709779 -0.135759 3 6 0 -1.943601 -1.409223 -0.167198 4 6 0 -3.152023 -0.697844 -0.194154 5 6 0 -3.152024 0.697840 -0.194156 6 6 0 -1.943602 1.409221 -0.167203 7 6 0 0.606983 1.347387 -0.078704 8 6 0 0.606984 -1.347387 -0.078700 9 1 0 -1.949130 -2.497620 -0.166794 10 1 0 -4.095380 -1.242444 -0.213481 11 1 0 -4.095381 1.242439 -0.213485 12 1 0 -1.949132 2.497618 -0.166802 13 1 0 0.824628 1.924690 -1.001267 14 1 0 0.824630 -1.924692 -1.001262 15 16 0 1.745250 0.000001 0.160224 16 8 0 2.723473 0.000000 -0.905542 17 8 0 2.205886 0.000003 1.531002 18 1 0 0.669668 2.101321 0.732997 19 1 0 0.669671 -2.101319 0.733002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419558 0.000000 3 C 2.437483 1.392976 0.000000 4 C 2.793868 2.413389 1.402523 0.000000 5 C 2.413389 2.793868 2.429142 1.395684 0.000000 6 C 1.392976 2.437483 2.818444 2.429142 1.402523 7 C 1.490795 2.459239 3.756622 4.280937 3.816460 8 C 2.459239 1.490795 2.552869 3.816460 4.280937 9 H 3.428102 2.158901 1.088411 2.164924 3.414479 10 H 3.883298 3.398907 2.158729 1.089442 2.157544 11 H 3.398907 3.883298 3.415203 2.157544 1.089442 12 H 2.158901 3.428102 3.906845 3.414479 2.164924 13 H 2.161297 3.183649 4.412906 4.831446 4.239144 14 H 3.183649 2.161297 2.936745 4.239144 4.831446 15 S 2.600910 2.600910 3.962415 4.959420 4.959420 16 O 3.617684 3.617684 4.930785 5.959405 5.959405 17 O 3.457805 3.457805 4.699792 5.671890 5.671891 18 H 2.162527 3.262271 4.468048 4.827034 4.175488 19 H 3.262271 2.162527 2.849306 4.175488 4.827034 6 7 8 9 10 6 C 0.000000 7 C 2.552869 0.000000 8 C 3.756622 2.694773 0.000000 9 H 3.906845 4.617959 2.804374 0.000000 10 H 3.415203 5.370065 4.705465 2.486772 0.000000 11 H 2.158729 4.705465 5.370065 4.312380 2.484883 12 H 1.088411 2.804374 4.617959 4.995237 4.312380 13 H 2.936744 1.109852 3.406609 5.286483 5.904051 14 H 4.412906 3.406609 1.109852 2.952681 5.029170 15 S 3.962415 1.779940 1.779940 4.471408 5.982999 16 O 4.930785 2.641712 2.641712 5.349492 6.965584 17 O 4.699792 2.638766 2.638766 5.136612 6.655287 18 H 2.849306 1.109596 3.543496 5.368238 5.897649 19 H 4.468048 3.543496 1.109596 2.797285 4.933477 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 5.029170 2.952680 0.000000 14 H 5.904051 5.286483 3.849382 0.000000 15 S 5.982999 4.471408 2.429205 2.429205 0.000000 16 O 6.965584 5.349492 2.705404 2.705404 1.446644 17 O 6.655287 5.136612 3.467662 3.467662 1.446104 18 H 4.933477 2.797285 1.750109 4.386394 2.429092 19 H 5.897650 5.368239 4.386394 1.750109 2.429092 16 17 18 19 16 O 0.000000 17 O 2.490912 0.000000 18 H 3.364294 2.722556 0.000000 19 H 3.364294 2.722556 4.202640 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252306 0.6778979 0.6019971 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0705428430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.101293053461 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 -0.000032527 0.000011194 0.000152132 2 6 -0.000032527 -0.000011192 0.000152140 3 6 -0.000019333 0.000019548 -0.000041007 4 6 0.000001339 -0.000008722 -0.000246794 5 6 0.000001339 0.000008722 -0.000246772 6 6 -0.000019331 -0.000019548 -0.000041009 7 6 -0.000024014 0.000017233 0.000313995 8 6 -0.000024013 -0.000017230 0.000313996 9 1 -0.000001483 0.000001751 -0.000003603 10 1 0.000010635 0.000003274 -0.000034439 11 1 0.000010636 -0.000003274 -0.000034432 12 1 -0.000001481 -0.000001751 -0.000003597 13 1 -0.000007643 0.000004885 0.000059878 14 1 -0.000007642 -0.000004893 0.000059878 15 16 0.000081356 -0.000000010 0.000045642 16 8 -0.000410701 0.000000002 -0.000272960 17 8 0.000487446 0.000000010 -0.000217649 18 1 -0.000006027 -0.000033749 0.000022298 19 1 -0.000006027 0.000033751 0.000022305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487446 RMS 0.000127363 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 = 0.035368387 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.53912 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740177 0.709745 -0.129697 2 6 0 -0.740176 -0.709747 -0.129695 3 6 0 -1.944241 -1.409179 -0.168834 4 6 0 -3.152452 -0.697853 -0.203965 5 6 0 -3.152453 0.697850 -0.203967 6 6 0 -1.944242 1.409177 -0.168837 7 6 0 0.605652 1.347761 -0.066230 8 6 0 0.605653 -1.347761 -0.066226 9 1 0 -1.949737 -2.497579 -0.168517 10 1 0 -4.095651 -1.242453 -0.229841 11 1 0 -4.095652 1.242449 -0.229844 12 1 0 -1.949740 2.497576 -0.168524 13 1 0 0.823071 1.933835 -0.983342 14 1 0 0.823073 -1.933838 -0.983336 15 16 0 1.745804 0.000001 0.160775 16 8 0 2.712652 0.000000 -0.915328 17 8 0 2.221035 0.000003 1.526611 18 1 0 0.667150 2.094275 0.752467 19 1 0 0.667152 -2.094272 0.752474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419492 0.000000 3 C 2.437446 1.393022 0.000000 4 C 2.793908 2.413448 1.402495 0.000000 5 C 2.413448 2.793908 2.429111 1.395703 0.000000 6 C 1.393022 2.437446 2.818356 2.429111 1.402495 7 C 1.490754 2.459394 3.756754 4.280988 3.816374 8 C 2.459394 1.490754 2.552697 3.816374 4.280988 9 H 3.428042 2.158909 1.088414 2.164900 3.414461 10 H 3.883338 3.398973 2.158723 1.089441 2.157561 11 H 3.398973 3.883338 3.415175 2.157561 1.089441 12 H 2.158909 3.428042 3.906759 3.414461 2.164900 13 H 2.161215 3.187629 4.415561 4.830942 4.235549 14 H 3.187630 2.161215 2.932014 4.235549 4.830942 15 S 2.601578 2.601578 3.963693 4.961144 4.961143 16 O 3.611507 3.611507 4.922366 5.949158 5.949158 17 O 3.466390 3.466390 4.712732 5.688256 5.688256 18 H 2.162338 3.259036 4.465685 4.827018 4.177814 19 H 3.259035 2.162338 2.852636 4.177814 4.827018 6 7 8 9 10 6 C 0.000000 7 C 2.552697 0.000000 8 C 3.756754 2.695522 0.000000 9 H 3.906759 4.618129 2.804027 0.000000 10 H 3.415175 5.370124 4.705329 2.486774 0.000000 11 H 2.158723 4.705329 5.370124 4.312368 2.484902 12 H 1.088414 2.804027 4.618129 4.995155 4.312368 13 H 2.932014 1.109887 3.414271 5.290542 5.903423 14 H 4.415562 3.414271 1.109887 2.944522 5.023904 15 S 3.963693 1.779869 1.779869 4.472512 5.984886 16 O 4.922366 2.641378 2.641378 5.341676 6.954608 17 O 4.712732 2.638760 2.638760 5.148467 6.673031 18 H 2.852636 1.109653 3.538594 5.364833 5.897708 19 H 4.465685 3.538594 1.109653 2.803389 4.937087 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 5.023904 2.944522 0.000000 14 H 5.903423 5.290542 3.867673 0.000000 15 S 5.984886 4.472512 2.429023 2.429023 0.000000 16 O 6.954608 5.341676 2.704600 2.704600 1.446649 17 O 6.673030 5.148467 3.463217 3.463217 1.446150 18 H 4.937087 2.803388 1.750167 4.388965 2.428904 19 H 5.897707 5.364832 4.388965 1.750167 2.428904 16 17 18 19 16 O 0.000000 17 O 2.490934 0.000000 18 H 3.369215 2.720263 0.000000 19 H 3.369215 2.720263 4.188547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256260 0.6775265 0.6016366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0489828354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.101356131230 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029885 0.000011404 0.000137049 2 6 -0.000029885 -0.000011405 0.000137045 3 6 -0.000015783 0.000019307 -0.000037098 4 6 0.000005688 -0.000008640 -0.000222404 5 6 0.000005688 0.000008638 -0.000222424 6 6 -0.000015785 -0.000019307 -0.000037096 7 6 -0.000020458 0.000015471 0.000284205 8 6 -0.000020459 -0.000015473 0.000284204 9 1 -0.000001202 0.000001732 -0.000003253 10 1 0.000011025 0.000003261 -0.000030947 11 1 0.000011023 -0.000003261 -0.000030952 12 1 -0.000001203 -0.000001731 -0.000003259 13 1 -0.000007303 0.000002559 0.000056521 14 1 -0.000007305 -0.000002550 0.000056521 15 16 0.000073948 0.000000010 0.000041455 16 8 -0.000381016 -0.000000003 -0.000236518 17 8 0.000433822 -0.000000010 -0.000208912 18 1 -0.000005455 -0.000032570 0.000017934 19 1 -0.000005455 0.000032568 0.000017927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433822 RMS 0.000115265 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 = 0.039255581 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.78342 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740961 0.709716 -0.123642 2 6 0 -0.740960 -0.709717 -0.123640 3 6 0 -1.944804 -1.409139 -0.170470 4 6 0 -3.152750 -0.697862 -0.213762 5 6 0 -3.152750 0.697858 -0.213765 6 6 0 -1.944806 1.409137 -0.170474 7 6 0 0.604333 1.348101 -0.053733 8 6 0 0.604334 -1.348100 -0.053729 9 1 0 -1.950270 -2.497541 -0.170240 10 1 0 -4.095746 -1.242462 -0.246172 11 1 0 -4.095747 1.242457 -0.246176 12 1 0 -1.950273 2.497539 -0.170248 13 1 0 0.821540 1.942917 -0.965286 14 1 0 0.821541 -1.942919 -0.965281 15 16 0 1.746299 0.000001 0.161322 16 8 0 2.701654 0.000000 -0.924999 17 8 0 2.236076 0.000003 1.522057 18 1 0 0.664647 2.087097 0.771915 19 1 0 0.664649 -2.087094 0.771921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419432 0.000000 3 C 2.437412 1.393063 0.000000 4 C 2.793944 2.413502 1.402469 0.000000 5 C 2.413502 2.793944 2.429083 1.395720 0.000000 6 C 1.393063 2.437412 2.818275 2.429083 1.402469 7 C 1.490717 2.459535 3.756874 4.281033 3.816294 8 C 2.459535 1.490717 2.552540 3.816294 4.281033 9 H 3.427988 2.158916 1.088416 2.164878 3.414445 10 H 3.883374 3.399032 2.158718 1.089441 2.157576 11 H 3.399032 3.883374 3.415150 2.157576 1.089441 12 H 2.158916 3.427988 3.906682 3.414445 2.164878 13 H 2.161147 3.191589 4.418220 4.830474 4.232013 14 H 3.191589 2.161147 2.927339 4.232013 4.830473 15 S 2.602184 2.602184 3.964846 4.962699 4.962699 16 O 3.605200 3.605200 4.913712 5.938595 5.938595 17 O 3.474876 3.474876 4.725473 5.704343 5.704343 18 H 2.162160 3.255751 4.463294 4.827015 4.180200 19 H 3.255751 2.162160 2.856041 4.180200 4.827015 6 7 8 9 10 6 C 0.000000 7 C 2.552540 0.000000 8 C 3.756874 2.696201 0.000000 9 H 3.906682 4.618283 2.803711 0.000000 10 H 3.415150 5.370176 4.705204 2.486776 0.000000 11 H 2.158718 4.705204 5.370176 4.312357 2.484919 12 H 1.088416 2.803711 4.618283 4.995080 4.312357 13 H 2.927339 1.109917 3.421828 5.294591 5.902835 14 H 4.418220 3.421828 1.109917 2.936432 5.018712 15 S 3.964846 1.779805 1.779805 4.473508 5.986589 16 O 4.913712 2.641068 2.641067 5.333646 6.943282 17 O 4.725473 2.638762 2.638762 5.160145 6.690465 18 H 2.856041 1.109706 3.533540 5.361376 5.897779 19 H 4.463294 3.533540 1.109706 2.809615 4.940777 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 5.018712 2.936432 0.000000 14 H 5.902835 5.294591 3.885835 0.000000 15 S 5.986589 4.473508 2.428857 2.428857 0.000000 16 O 6.943282 5.333646 2.703956 2.703956 1.446651 17 O 6.690465 5.160145 3.458714 3.458714 1.446195 18 H 4.940777 2.809616 1.750221 4.391297 2.428737 19 H 5.897780 5.361377 4.391297 1.750221 2.428737 16 17 18 19 16 O 0.000000 17 O 2.490953 0.000000 18 H 3.374150 2.718099 0.000000 19 H 3.374150 2.718099 4.174191 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259804 0.6771915 0.6013112 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0295217936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.101412825361 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 -0.000027377 0.000011608 0.000122196 2 6 -0.000027376 -0.000011606 0.000122195 3 6 -0.000012618 0.000019092 -0.000033197 4 6 0.000009393 -0.000008564 -0.000198403 5 6 0.000009393 0.000008565 -0.000198385 6 6 -0.000012615 -0.000019092 -0.000033199 7 6 -0.000016995 0.000013868 0.000254604 8 6 -0.000016995 -0.000013866 0.000254602 9 1 -0.000000954 0.000001714 -0.000002906 10 1 0.000011342 0.000003251 -0.000027518 11 1 0.000011344 -0.000003251 -0.000027515 12 1 -0.000000953 -0.000001714 -0.000002902 13 1 -0.000006980 0.000000261 0.000053127 14 1 -0.000006978 -0.000000269 0.000053127 15 16 0.000067311 -0.000000010 0.000037338 16 8 -0.000350534 0.000000002 -0.000201135 17 8 0.000381369 0.000000010 -0.000199258 18 1 -0.000004888 -0.000031330 0.000013611 19 1 -0.000004889 0.000031331 0.000013618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381369 RMS 0.000103354 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 = 0.043964520 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.02773 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741722 0.709689 -0.117595 2 6 0 -0.741721 -0.709690 -0.117593 3 6 0 -1.945291 -1.409103 -0.172108 4 6 0 -3.152915 -0.697870 -0.223546 5 6 0 -3.152916 0.697866 -0.223548 6 6 0 -1.945292 1.409101 -0.172112 7 6 0 0.603026 1.348405 -0.041214 8 6 0 0.603028 -1.348404 -0.041210 9 1 0 -1.950728 -2.497508 -0.171964 10 1 0 -4.095665 -1.242469 -0.262477 11 1 0 -4.095666 1.242465 -0.262480 12 1 0 -1.950731 2.497506 -0.171971 13 1 0 0.820032 1.951929 -0.947105 14 1 0 0.820034 -1.951932 -0.947099 15 16 0 1.746736 0.000001 0.161865 16 8 0 2.690482 0.000000 -0.934555 17 8 0 2.251008 0.000003 1.517342 18 1 0 0.662163 2.079789 0.791334 19 1 0 0.662165 -2.079786 0.791340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419379 0.000000 3 C 2.437382 1.393101 0.000000 4 C 2.793976 2.413550 1.402446 0.000000 5 C 2.413550 2.793976 2.429058 1.395736 0.000000 6 C 1.393101 2.437382 2.818204 2.429058 1.402446 7 C 1.490685 2.459662 3.756981 4.281073 3.816222 8 C 2.459662 1.490685 2.552400 3.816222 4.281073 9 H 3.427939 2.158923 1.088419 2.164858 3.414430 10 H 3.883406 3.399085 2.158713 1.089440 2.157589 11 H 3.399085 3.883406 3.415127 2.157589 1.089440 12 H 2.158923 3.427939 3.906612 3.414430 2.164858 13 H 2.161093 3.195525 4.420879 4.830040 4.228538 14 H 3.195525 2.161093 2.922721 4.228538 4.830040 15 S 2.602725 2.602725 3.965876 4.964086 4.964086 16 O 3.598764 3.598764 4.904822 5.927718 5.927718 17 O 3.483261 3.483261 4.738011 5.720149 5.720149 18 H 2.161994 3.252419 4.460874 4.827027 4.182645 19 H 3.252419 2.161994 2.859523 4.182645 4.827027 6 7 8 9 10 6 C 0.000000 7 C 2.552400 0.000000 8 C 3.756981 2.696809 0.000000 9 H 3.906612 4.618420 2.803428 0.000000 10 H 3.415127 5.370222 4.705092 2.486778 0.000000 11 H 2.158713 4.705092 5.370222 4.312348 2.484934 12 H 1.088419 2.803428 4.618420 4.995014 4.312348 13 H 2.922721 1.109942 3.429277 5.298627 5.902286 14 H 4.420879 3.429277 1.109942 2.928415 5.013596 15 S 3.965876 1.779748 1.779748 4.474398 5.988108 16 O 4.904822 2.640781 2.640781 5.325403 6.931609 17 O 4.738011 2.638774 2.638774 5.171645 6.707589 18 H 2.859523 1.109755 3.528333 5.357872 5.897867 19 H 4.460874 3.528333 1.109755 2.815965 4.944550 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 5.013596 2.928415 0.000000 14 H 5.902286 5.298628 3.903861 0.000000 15 S 5.988108 4.474398 2.428707 2.428707 0.000000 16 O 6.931609 5.325403 2.703473 2.703473 1.446649 17 O 6.707589 5.171644 3.454157 3.454158 1.446239 18 H 4.944549 2.815965 1.750268 4.393386 2.428589 19 H 5.897867 5.357872 4.393386 1.750268 2.428589 16 17 18 19 16 O 0.000000 17 O 2.490971 0.000000 18 H 3.379096 2.716068 0.000000 19 H 3.379096 2.716068 4.159575 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262947 0.6768927 0.6010211 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0121581439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.101463206514 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 -0.000024999 0.000011780 0.000107568 2 6 -0.000025000 -0.000011782 0.000107570 3 6 -0.000009829 0.000018897 -0.000029318 4 6 0.000012471 -0.000008493 -0.000174680 5 6 0.000012471 0.000008491 -0.000174695 6 6 -0.000009832 -0.000018896 -0.000029319 7 6 -0.000013616 0.000012417 0.000225166 8 6 -0.000013616 -0.000012417 0.000225171 9 1 -0.000000734 0.000001699 -0.000002557 10 1 0.000011596 0.000003241 -0.000024130 11 1 0.000011594 -0.000003241 -0.000024132 12 1 -0.000000735 -0.000001699 -0.000002561 13 1 -0.000006664 -0.000001974 0.000049696 14 1 -0.000006666 0.000001981 0.000049696 15 16 0.000061449 0.000000011 0.000033305 16 8 -0.000319259 -0.000000004 -0.000166778 17 8 0.000330034 -0.000000010 -0.000188706 18 1 -0.000004333 -0.000030031 0.000009356 19 1 -0.000004332 0.000030030 0.000009349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330034 RMS 0.000091628 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 = 0.049787851 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.27203 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742460 0.709665 -0.111557 2 6 0 -0.742460 -0.709666 -0.111554 3 6 0 -1.945700 -1.409071 -0.173745 4 6 0 -3.152950 -0.697877 -0.233316 5 6 0 -3.152951 0.697873 -0.233318 6 6 0 -1.945702 1.409069 -0.173750 7 6 0 0.601732 1.348673 -0.028676 8 6 0 0.601734 -1.348673 -0.028673 9 1 0 -1.951112 -2.497479 -0.173686 10 1 0 -4.095407 -1.242476 -0.278756 11 1 0 -4.095409 1.242471 -0.278760 12 1 0 -1.951114 2.497476 -0.173694 13 1 0 0.818549 1.960869 -0.928801 14 1 0 0.818551 -1.960871 -0.928796 15 16 0 1.747114 0.000001 0.162404 16 8 0 2.679136 0.000000 -0.943993 17 8 0 2.265828 0.000003 1.512465 18 1 0 0.659698 2.072353 0.810718 19 1 0 0.659700 -2.072350 0.810723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419332 0.000000 3 C 2.437355 1.393134 0.000000 4 C 2.794004 2.413592 1.402426 0.000000 5 C 2.413592 2.794004 2.429036 1.395750 0.000000 6 C 1.393134 2.437355 2.818140 2.429036 1.402426 7 C 1.490656 2.459773 3.757075 4.281108 3.816158 8 C 2.459773 1.490656 2.552276 3.816158 4.281108 9 H 3.427896 2.158929 1.088421 2.164841 3.414417 10 H 3.883435 3.399132 2.158709 1.089440 2.157601 11 H 3.399132 3.883435 3.415106 2.157601 1.089440 12 H 2.158929 3.427896 3.906551 3.414417 2.164841 13 H 2.161053 3.199437 4.423537 4.829641 4.225123 14 H 3.199437 2.161053 2.918162 4.225123 4.829641 15 S 2.603201 2.603201 3.966782 4.965305 4.965305 16 O 3.592199 3.592199 4.895699 5.916529 5.916529 17 O 3.491542 3.491542 4.750344 5.735673 5.735673 18 H 2.161841 3.249041 4.458428 4.827055 4.185152 19 H 3.249041 2.161841 2.863080 4.185152 4.827056 6 7 8 9 10 6 C 0.000000 7 C 2.552276 0.000000 8 C 3.757075 2.697346 0.000000 9 H 3.906551 4.618541 2.803177 0.000000 10 H 3.415106 5.370262 4.704992 2.486780 0.000000 11 H 2.158709 4.704992 5.370262 4.312340 2.484947 12 H 1.088421 2.803177 4.618541 4.994955 4.312340 13 H 2.918162 1.109963 3.436613 5.302649 5.901775 14 H 4.423537 3.436613 1.109963 2.920474 5.008556 15 S 3.966782 1.779699 1.779699 4.475180 5.989443 16 O 4.895699 2.640517 2.640517 5.316951 6.919590 17 O 4.750344 2.638796 2.638796 5.182963 6.724399 18 H 2.863080 1.109799 3.522975 5.354320 5.897972 19 H 4.458429 3.522975 1.109799 2.822434 4.948404 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.008556 2.920474 0.000000 14 H 5.901775 5.302648 3.921739 0.000000 15 S 5.989443 4.475180 2.428572 2.428572 0.000000 16 O 6.919590 5.316950 2.703150 2.703150 1.446644 17 O 6.724399 5.182963 3.449550 3.449550 1.446282 18 H 4.948404 2.822435 1.750311 4.395228 2.428462 19 H 5.897972 5.354320 4.395229 1.750311 2.428462 16 17 18 19 16 O 0.000000 17 O 2.490986 0.000000 18 H 3.384048 2.714173 0.000000 19 H 3.384048 2.714173 4.144703 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265695 0.6766301 0.6007662 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9968936779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.101507337989 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022765 0.000011962 0.000093148 2 6 -0.000022763 -0.000011960 0.000093145 3 6 -0.000007400 0.000018724 -0.000025461 4 6 0.000014921 -0.000008415 -0.000151276 5 6 0.000014921 0.000008415 -0.000151262 6 6 -0.000007398 -0.000018725 -0.000025454 7 6 -0.000010332 0.000011147 0.000195878 8 6 -0.000010331 -0.000011146 0.000195876 9 1 -0.000000546 0.000001686 -0.000002226 10 1 0.000011783 0.000003232 -0.000020785 11 1 0.000011785 -0.000003233 -0.000020784 12 1 -0.000000545 -0.000001686 -0.000002224 13 1 -0.000006358 -0.000004176 0.000046223 14 1 -0.000006356 0.000004169 0.000046224 15 16 0.000056269 -0.000000012 0.000029261 16 8 -0.000287141 0.000000003 -0.000133457 17 8 0.000279830 0.000000011 -0.000177120 18 1 -0.000003786 -0.000028673 0.000005144 19 1 -0.000003788 0.000028675 0.000005151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287141 RMS 0.000080086 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 = 0.057178455 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.51634 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743176 0.709645 -0.105524 2 6 0 -0.743175 -0.709646 -0.105522 3 6 0 -1.946032 -1.409044 -0.175382 4 6 0 -3.152853 -0.697883 -0.243072 5 6 0 -3.152854 0.697879 -0.243074 6 6 0 -1.946034 1.409042 -0.175386 7 6 0 0.600451 1.348906 -0.016122 8 6 0 0.600452 -1.348905 -0.016118 9 1 0 -1.951420 -2.497453 -0.175407 10 1 0 -4.094975 -1.242482 -0.295010 11 1 0 -4.094976 1.242477 -0.295013 12 1 0 -1.951423 2.497451 -0.175414 13 1 0 0.817088 1.969730 -0.910381 14 1 0 0.817090 -1.969732 -0.910375 15 16 0 1.747433 0.000001 0.162938 16 8 0 2.667618 0.000000 -0.953312 17 8 0 2.280533 0.000003 1.507428 18 1 0 0.657255 2.064792 0.830060 19 1 0 0.657257 -2.064789 0.830066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794029 2.413629 1.402408 0.000000 5 C 2.413629 2.794029 2.429017 1.395762 0.000000 6 C 1.393163 2.437332 2.818085 2.429017 1.402408 7 C 1.490631 2.459870 3.757157 4.281138 3.816103 8 C 2.459870 1.490631 2.552169 3.816103 4.281138 9 H 3.427859 2.158933 1.088422 2.164826 3.414406 10 H 3.883459 3.399173 2.158705 1.089439 2.157612 11 H 3.399173 3.883459 3.415089 2.157612 1.089439 12 H 2.158933 3.427859 3.906498 3.414406 2.164826 13 H 2.161026 3.203323 4.426192 4.829275 4.221770 14 H 3.203323 2.161026 2.913663 4.221770 4.829275 15 S 2.603613 2.603613 3.967563 4.966356 4.966356 16 O 3.585507 3.585507 4.886343 5.905029 5.905029 17 O 3.499717 3.499717 4.762470 5.750911 5.750911 18 H 2.161700 3.245616 4.455957 4.827102 4.187720 19 H 3.245616 2.161700 2.866713 4.187720 4.827102 6 7 8 9 10 6 C 0.000000 7 C 2.552169 0.000000 8 C 3.757157 2.697811 0.000000 9 H 3.906498 4.618646 2.802961 0.000000 10 H 3.415089 5.370297 4.704906 2.486782 0.000000 11 H 2.158705 4.704906 5.370297 4.312332 2.484959 12 H 1.088422 2.802961 4.618646 4.994904 4.312332 13 H 2.913663 1.109979 3.443832 5.306652 5.901300 14 H 4.426192 3.443832 1.109979 2.912613 5.003593 15 S 3.967563 1.779656 1.779656 4.475854 5.990594 16 O 4.886344 2.640275 2.640275 5.308288 6.907227 17 O 4.762470 2.638829 2.638829 5.194098 6.740894 18 H 2.866713 1.109839 3.517467 5.350723 5.898096 19 H 4.455957 3.517466 1.109839 2.829023 4.952342 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 5.003593 2.912614 0.000000 14 H 5.901301 5.306652 3.939463 0.000000 15 S 5.990594 4.475854 2.428454 2.428454 0.000000 16 O 6.907227 5.308288 2.702988 2.702988 1.446635 17 O 6.740894 5.194097 3.444894 3.444894 1.446323 18 H 4.952342 2.829023 1.750348 4.396822 2.428354 19 H 5.898095 5.350722 4.396822 1.750348 2.428354 16 17 18 19 16 O 0.000000 17 O 2.490999 0.000000 18 H 3.389003 2.712418 0.000000 19 H 3.389003 2.712418 4.129581 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268054 0.6764036 0.6005463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9837220643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.101545275557 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020642 0.000012090 0.000078882 2 6 -0.000020642 -0.000012093 0.000078882 3 6 -0.000005359 0.000018577 -0.000021609 4 6 0.000016779 -0.000008369 -0.000128100 5 6 0.000016780 0.000008367 -0.000128113 6 6 -0.000005363 -0.000018576 -0.000021620 7 6 -0.000007115 0.000010024 0.000166721 8 6 -0.000007117 -0.000010024 0.000166725 9 1 -0.000000385 0.000001674 -0.000001886 10 1 0.000011907 0.000003225 -0.000017478 11 1 0.000011905 -0.000003224 -0.000017480 12 1 -0.000000386 -0.000001674 -0.000001888 13 1 -0.000006062 -0.000006314 0.000042711 14 1 -0.000006063 0.000006323 0.000042710 15 16 0.000051870 0.000000012 0.000025375 16 8 -0.000254227 -0.000000004 -0.000101083 17 8 0.000230619 -0.000000011 -0.000164736 18 1 -0.000003250 -0.000027261 0.000000997 19 1 -0.000003249 0.000027259 0.000000989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254227 RMS 0.000068753 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 = 0.066922993 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.76064 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001427 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697455 0.732721 -0.667269 2 6 0 -0.697454 -0.732722 -0.667267 3 6 0 -1.846403 -1.414260 -0.077528 4 6 0 -2.895984 -0.725180 0.426635 5 6 0 -2.895985 0.725177 0.426635 6 6 0 -1.846405 1.414258 -0.077530 7 6 0 0.429292 1.421902 -1.023581 8 6 0 0.429297 -1.421900 -1.023576 9 1 0 -1.828384 -2.504139 -0.077834 10 1 0 -3.763578 -1.231422 0.848714 11 1 0 -3.763580 1.231418 0.848714 12 1 0 -1.828389 2.504137 -0.077837 13 1 0 1.142245 1.089299 -1.772467 14 1 0 1.142245 -1.089297 -1.772467 15 16 0 1.775484 -0.000002 0.359268 16 8 0 3.084205 -0.000002 -0.202270 17 8 0 1.377227 0.000009 1.724213 18 1 0 0.543790 2.475912 -0.798396 19 1 0 0.543796 -2.475910 -0.798391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465444 0.000000 3 C 2.505474 1.460263 0.000000 4 C 2.855806 2.455649 1.353009 0.000000 5 C 2.455650 2.855806 2.435773 1.450356 0.000000 6 C 1.460263 2.505474 2.828517 2.435773 1.353009 7 C 1.368023 2.457422 3.757341 4.215513 3.694052 8 C 2.457421 1.368024 2.464523 3.694053 4.215513 9 H 3.479037 2.182739 1.090028 2.135171 3.438421 10 H 3.944258 3.456590 2.137034 1.089565 2.181547 11 H 3.456591 3.944258 3.396042 2.181547 1.089565 12 H 2.182740 3.479037 3.918438 3.438421 2.135171 13 H 2.175571 2.815266 4.251193 4.943246 4.612585 14 H 2.815264 2.175571 3.451150 4.612584 4.943245 15 S 2.775985 2.775982 3.912669 4.727900 4.727901 16 O 3.879957 3.879955 5.130944 6.056737 6.056739 17 O 3.249670 3.249672 3.954518 4.524371 4.524369 18 H 2.143968 3.442850 4.622349 4.855897 4.049423 19 H 3.442849 2.143968 2.712894 4.049424 4.855897 6 7 8 9 10 6 C 0.000000 7 C 2.464522 0.000000 8 C 3.757341 2.843801 0.000000 9 H 3.918438 4.626590 2.676340 0.000000 10 H 3.396042 5.303374 4.595863 2.494649 0.000000 11 H 2.137035 4.595862 5.303375 4.307884 2.462840 12 H 1.090028 2.676339 4.626590 5.008276 4.307883 13 H 3.451151 1.086166 2.715742 4.960768 6.026893 14 H 4.251191 2.715741 1.086167 3.701108 5.563982 15 S 3.912672 2.397147 2.397138 4.410173 5.695364 16 O 5.130946 3.121686 3.121678 5.515407 7.036555 17 O 3.954513 3.235851 3.235852 4.449053 5.358246 18 H 2.712893 1.083861 3.905989 5.563032 5.916986 19 H 4.622348 3.905990 1.083862 2.479362 4.776524 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.563983 3.701109 0.000000 14 H 6.026893 4.960767 2.178596 0.000000 15 S 5.695366 4.410179 2.476260 2.476257 0.000000 16 O 7.036557 5.515413 2.724574 2.724572 1.424105 17 O 5.358243 4.449046 3.669951 3.669956 1.421859 18 H 4.776523 2.479362 1.797125 3.744019 2.997900 19 H 5.916986 5.563032 3.744019 1.797126 2.997891 16 17 18 19 16 O 0.000000 17 O 2.573929 0.000000 18 H 3.597113 3.631565 0.000000 19 H 3.597104 3.631571 4.951822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899086 0.6992475 0.6531730 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4176312792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.chk" B after Tr= 0.014229 0.000000 -0.026969 Rot= 0.999997 0.000000 -0.002400 0.000000 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376817880414E-02 A.U. after 20 cycles NFock= 19 Conv=0.84D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.72D-08 Max=8.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-09 Max=2.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000159012 0.000135323 -0.000145063 2 6 -0.000158247 -0.000135419 -0.000145363 3 6 0.000011632 -0.000135592 0.000079522 4 6 -0.000060306 0.000026914 0.000116490 5 6 -0.000059945 -0.000026672 0.000116093 6 6 0.000010942 0.000135318 0.000079824 7 6 -0.001479326 0.001538100 -0.002360829 8 6 -0.001480329 -0.001538096 -0.002360998 9 1 -0.000014267 -0.000010682 0.000024912 10 1 -0.000001005 0.000009165 0.000013788 11 1 -0.000000797 -0.000009226 0.000013729 12 1 -0.000014140 0.000010690 0.000024878 13 1 -0.000085697 0.000107982 0.000234481 14 1 -0.000085621 -0.000108037 0.000234597 15 16 0.003908252 0.000000344 0.004248045 16 8 0.000432203 -0.000000054 -0.000401160 17 8 -0.000246956 -0.000000129 0.000982546 18 1 -0.000258754 0.000145969 -0.000377793 19 1 -0.000258626 -0.000145900 -0.000377698 ------------------------------------------------------------------- Cartesian Forces: Max 0.004248045 RMS 0.000989243 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 = 0.000003981 at pt 27 Maximum DWI gradient std dev = 0.053897890 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.24425 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696141 0.734876 -0.668847 2 6 0 -0.696139 -0.734877 -0.668845 3 6 0 -1.847400 -1.414801 -0.076500 4 6 0 -2.895802 -0.725960 0.427087 5 6 0 -2.895803 0.725957 0.427086 6 6 0 -1.847402 1.414799 -0.076502 7 6 0 0.417798 1.430190 -1.036618 8 6 0 0.417801 -1.430190 -1.036614 9 1 0 -1.829244 -2.504776 -0.076420 10 1 0 -3.763814 -1.231074 0.849694 11 1 0 -3.763816 1.231070 0.849693 12 1 0 -1.829248 2.504774 -0.076424 13 1 0 1.147619 1.088665 -1.764279 14 1 0 1.147620 -1.088665 -1.764278 15 16 0 1.783983 -0.000001 0.368533 16 8 0 3.086229 -0.000002 -0.203973 17 8 0 1.376250 0.000008 1.728689 18 1 0 0.527325 2.486692 -0.821528 19 1 0 0.527331 -2.486690 -0.821521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469753 0.000000 3 C 2.509459 1.462385 0.000000 4 C 2.858955 2.457573 1.351758 0.000000 5 C 2.457573 2.858955 2.436308 1.451918 0.000000 6 C 1.462385 2.509459 2.829601 2.436308 1.351758 7 C 1.363663 2.462444 3.761240 4.215610 3.690302 8 C 2.462444 1.363663 2.460323 3.690302 4.215610 9 H 3.482849 2.183445 1.090125 2.134303 3.439288 10 H 3.947347 3.458728 2.136407 1.089578 2.182203 11 H 3.458728 3.947346 3.395750 2.182203 1.089578 12 H 2.183445 3.482849 3.919617 3.439288 2.134303 13 H 2.173612 2.815089 4.252773 4.944108 4.613340 14 H 2.815089 2.173612 3.453274 4.613339 4.944108 15 S 2.786973 2.786970 3.922583 4.736120 4.736121 16 O 3.881041 3.881038 5.134063 6.058874 6.058875 17 O 3.253155 3.253157 3.956301 4.524559 4.524557 18 H 2.142204 3.449447 4.627746 4.857775 4.046855 19 H 3.449447 2.142204 2.709861 4.046855 4.857775 6 7 8 9 10 6 C 0.000000 7 C 2.460323 0.000000 8 C 3.761240 2.860380 0.000000 9 H 3.919617 4.631968 2.669442 0.000000 10 H 3.395750 5.303431 4.591700 2.494507 0.000000 11 H 2.136407 4.591700 5.303431 4.307760 2.462144 12 H 1.090125 2.669441 4.631968 5.009549 4.307760 13 H 3.453274 1.085711 2.721536 4.962196 6.027953 14 H 4.252773 2.721537 1.085711 3.703505 5.565547 15 S 3.922585 2.426182 2.426176 4.418969 5.703079 16 O 5.134066 3.139948 3.139941 5.518336 7.039094 17 O 3.956297 3.257449 3.257452 4.450568 5.358028 18 H 2.709861 1.083723 3.924311 5.569861 5.918500 19 H 4.627746 3.924311 1.083723 2.471628 4.773202 11 12 13 14 15 11 H 0.000000 12 H 2.494507 0.000000 13 H 5.565547 3.703506 0.000000 14 H 6.027953 4.962197 2.177330 0.000000 15 S 5.703080 4.418973 2.477709 2.477706 0.000000 16 O 7.039095 5.518341 2.716240 2.716237 1.422536 17 O 5.358024 4.450562 3.665825 3.665829 1.419955 18 H 4.773202 2.471627 1.796670 3.749229 3.029699 19 H 5.918500 5.569860 3.749229 1.796670 3.029691 16 17 18 19 16 O 0.000000 17 O 2.580545 0.000000 18 H 3.621189 3.661677 0.000000 19 H 3.621180 3.661681 4.973382 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745147 0.6972186 0.6516929 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1096994760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.chk" B after Tr= -0.000256 0.000000 -0.000267 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318092734273E-02 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=5.07D-08 Max=6.02D-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 0.000052458 0.000357725 -0.000336994 2 6 0.000052436 -0.000357723 -0.000337014 3 6 -0.000141392 -0.000160155 0.000195489 4 6 -0.000024335 -0.000083693 0.000164113 5 6 -0.000024344 0.000083688 0.000164088 6 6 -0.000141372 0.000160156 0.000195468 7 6 -0.002755056 0.002283924 -0.003676484 8 6 -0.002755144 -0.002284031 -0.003676597 9 1 -0.000020849 -0.000013892 0.000035857 10 1 -0.000002393 0.000010722 0.000024797 11 1 -0.000002399 -0.000010721 0.000024791 12 1 -0.000020850 0.000013889 0.000035855 13 1 -0.000011580 0.000082155 0.000244951 14 1 -0.000011596 -0.000082170 0.000244966 15 16 0.006248335 0.000000259 0.006828000 16 8 0.000712489 -0.000000026 -0.000608612 17 8 -0.000338082 -0.000000077 0.001652623 18 1 -0.000408155 0.000217266 -0.000587647 19 1 -0.000408172 -0.000217297 -0.000587650 ------------------------------------------------------------------- Cartesian Forces: Max 0.006828000 RMS 0.001589536 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003100 at pt 14 Maximum DWI gradient std dev = 0.030155442 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.48847 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695176 0.736694 -0.670347 2 6 0 -0.695174 -0.736695 -0.670346 3 6 0 -1.848320 -1.415248 -0.075614 4 6 0 -2.895701 -0.726587 0.427623 5 6 0 -2.895702 0.726584 0.427622 6 6 0 -1.848322 1.415246 -0.075616 7 6 0 0.406646 1.438096 -1.049827 8 6 0 0.406649 -1.438095 -1.049823 9 1 0 -1.830044 -2.505300 -0.074962 10 1 0 -3.763949 -1.230759 0.850879 11 1 0 -3.763951 1.230755 0.850878 12 1 0 -1.830048 2.505298 -0.074965 13 1 0 1.151670 1.088953 -1.757613 14 1 0 1.151671 -1.088953 -1.757611 15 16 0 1.792559 -0.000001 0.377942 16 8 0 3.088248 -0.000002 -0.205609 17 8 0 1.375406 0.000008 1.733377 18 1 0 0.509899 2.497326 -0.846082 19 1 0 0.509905 -2.497325 -0.846076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473389 0.000000 3 C 2.512828 1.464201 0.000000 4 C 2.861650 2.459259 1.350744 0.000000 5 C 2.459259 2.861650 2.436740 1.453171 0.000000 6 C 1.464201 2.512828 2.830494 2.436740 1.350744 7 C 1.360140 2.467332 3.765041 4.215946 3.687086 8 C 2.467332 1.360140 2.456520 3.687086 4.215946 9 H 3.486105 2.184118 1.090205 2.133550 3.439955 10 H 3.949984 3.460578 2.135898 1.089583 2.182703 11 H 3.460579 3.949983 3.395491 2.182702 1.089583 12 H 2.184119 3.486105 3.920589 3.439955 2.133550 13 H 2.171882 2.815310 4.254418 4.944962 4.613868 14 H 2.815310 2.171881 3.454783 4.613868 4.944961 15 S 2.798295 2.798293 3.932510 4.744489 4.744490 16 O 3.882396 3.882394 5.137074 6.061069 6.061070 17 O 3.256978 3.256980 3.958258 4.524963 4.524961 18 H 2.140774 3.455716 4.632824 4.859429 4.044251 19 H 3.455716 2.140774 2.706607 4.044251 4.859429 6 7 8 9 10 6 C 0.000000 7 C 2.456520 0.000000 8 C 3.765041 2.876191 0.000000 9 H 3.920589 4.637188 2.663094 0.000000 10 H 3.395491 5.303709 4.587978 2.494319 0.000000 11 H 2.135898 4.587978 5.303709 4.307584 2.461513 12 H 1.090205 2.663094 4.637187 5.010598 4.307584 13 H 3.454784 1.085321 2.728002 4.963927 6.028980 14 H 4.254419 2.728002 1.085321 3.705127 5.566655 15 S 3.932513 2.455077 2.455072 4.427741 5.710799 16 O 5.137077 3.157820 3.157814 5.521158 7.041558 17 O 3.958254 3.279149 3.279152 4.452142 5.357851 18 H 2.706607 1.083578 3.942044 5.576399 5.919804 19 H 4.632823 3.942044 1.083578 2.463745 4.769662 11 12 13 14 15 11 H 0.000000 12 H 2.494319 0.000000 13 H 5.566656 3.705128 0.000000 14 H 6.028980 4.963928 2.177905 0.000000 15 S 5.710799 4.427745 2.481361 2.481359 0.000000 16 O 7.041560 5.521162 2.710143 2.710140 1.421036 17 O 5.357847 4.452135 3.663723 3.663727 1.418175 18 H 4.769662 2.463744 1.796183 3.755549 3.062693 19 H 5.919803 5.576398 3.755549 1.796183 3.062686 16 17 18 19 16 O 0.000000 17 O 2.587179 0.000000 18 H 3.646195 3.693143 0.000000 19 H 3.646186 3.693148 4.994651 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9592913 0.6951099 0.6502213 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7977268414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = 0.238025299188E-02 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=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 0.000081083 0.000411723 -0.000429485 2 6 0.000081065 -0.000411747 -0.000429503 3 6 -0.000208543 -0.000147275 0.000221228 4 6 -0.000027832 -0.000103864 0.000216555 5 6 -0.000027834 0.000103870 0.000216529 6 6 -0.000208533 0.000147271 0.000221212 7 6 -0.003402629 0.002601286 -0.004500296 8 6 -0.003402714 -0.002601382 -0.004500378 9 1 -0.000022962 -0.000012951 0.000043103 10 1 -0.000000781 0.000010509 0.000036476 11 1 -0.000000782 -0.000010508 0.000036471 12 1 -0.000022961 0.000012951 0.000043101 13 1 -0.000007605 0.000089766 0.000217877 14 1 -0.000007608 -0.000089776 0.000217881 15 16 0.007668631 0.000000206 0.008437907 16 8 0.000876265 -0.000000017 -0.000698071 17 8 -0.000336822 -0.000000055 0.002128352 18 1 -0.000514712 0.000252995 -0.000739475 19 1 -0.000514725 -0.000253003 -0.000739485 ------------------------------------------------------------------- Cartesian Forces: Max 0.008437907 RMS 0.001946828 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002223 at pt 67 Maximum DWI gradient std dev = 0.016376606 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.73273 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694544 0.738196 -0.671803 2 6 0 -0.694543 -0.738197 -0.671802 3 6 0 -1.849184 -1.415584 -0.074866 4 6 0 -2.895678 -0.727076 0.428254 5 6 0 -2.895679 0.727072 0.428253 6 6 0 -1.849187 1.415582 -0.074868 7 6 0 0.395805 1.445493 -1.063242 8 6 0 0.395808 -1.445492 -1.063239 9 1 0 -1.830783 -2.505697 -0.073489 10 1 0 -3.763981 -1.230489 0.852292 11 1 0 -3.763983 1.230486 0.852291 12 1 0 -1.830787 2.505695 -0.073492 13 1 0 1.154317 1.089964 -1.752674 14 1 0 1.154318 -1.089964 -1.752673 15 16 0 1.801199 -0.000001 0.387496 16 8 0 3.090268 -0.000002 -0.207126 17 8 0 1.374755 0.000008 1.738312 18 1 0 0.491701 2.507590 -0.871926 19 1 0 0.491705 -2.507589 -0.871920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476393 0.000000 3 C 2.515611 1.465736 0.000000 4 C 2.863938 2.460741 1.349935 0.000000 5 C 2.460741 2.863937 2.437059 1.454148 0.000000 6 C 1.465736 2.515610 2.831166 2.437059 1.349935 7 C 1.357333 2.471959 3.768637 4.216453 3.684366 8 C 2.471959 1.357333 2.453113 3.684366 4.216452 9 H 3.488819 2.184737 1.090269 2.132896 3.440429 10 H 3.952219 3.462177 2.135493 1.089580 2.183073 11 H 3.462177 3.952219 3.395255 2.183073 1.089580 12 H 2.184737 3.488819 3.921322 3.440429 2.132896 13 H 2.170324 2.815802 4.256034 4.945760 4.614174 14 H 2.815802 2.170324 3.455733 4.614174 4.945760 15 S 2.809944 2.809942 3.942456 4.752995 4.752995 16 O 3.884027 3.884024 5.139995 6.063324 6.063325 17 O 3.261223 3.261225 3.960468 4.525650 4.525648 18 H 2.139622 3.461554 4.637493 4.860850 4.041665 19 H 3.461554 2.139622 2.703246 4.041664 4.860850 6 7 8 9 10 6 C 0.000000 7 C 2.453113 0.000000 8 C 3.768637 2.890985 0.000000 9 H 3.921322 4.642112 2.657319 0.000000 10 H 3.395255 5.304146 4.584684 2.494089 0.000000 11 H 2.135493 4.584684 5.304146 4.307365 2.460975 12 H 1.090269 2.657319 4.642112 5.011392 4.307365 13 H 3.455733 1.084923 2.734812 4.965809 6.029926 14 H 4.256034 2.734812 1.084923 3.706047 5.567338 15 S 3.942458 2.483793 2.483788 4.436475 5.718511 16 O 5.139998 3.175299 3.175293 5.523867 7.043947 17 O 3.960464 3.300981 3.300984 4.453836 5.357776 18 H 2.703246 1.083443 3.958871 5.582516 5.920895 19 H 4.637493 3.958871 1.083443 2.455900 4.766001 11 12 13 14 15 11 H 0.000000 12 H 2.494089 0.000000 13 H 5.567338 3.706047 0.000000 14 H 6.029926 4.965809 2.179929 0.000000 15 S 5.718512 4.436479 2.487329 2.487328 0.000000 16 O 7.043949 5.523871 2.706409 2.706406 1.419603 17 O 5.357773 4.453830 3.663821 3.663824 1.416531 18 H 4.766001 2.455900 1.795673 3.762602 3.096602 19 H 5.920895 5.582515 3.762602 1.795673 3.096596 16 17 18 19 16 O 0.000000 17 O 2.593784 0.000000 18 H 3.671857 3.725735 0.000000 19 H 3.671848 3.725740 5.015180 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9442804 0.6929147 0.6487663 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4830169328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.chk" B after Tr= -0.000343 0.000000 -0.000387 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146217616953E-02 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048687 0.000396845 -0.000487320 2 6 0.000048675 -0.000396872 -0.000487335 3 6 -0.000241532 -0.000113922 0.000211551 4 6 -0.000040118 -0.000096474 0.000264058 5 6 -0.000040117 0.000096483 0.000264036 6 6 -0.000241519 0.000113917 0.000211537 7 6 -0.003696850 0.002621123 -0.004948680 8 6 -0.003696919 -0.002621205 -0.004948757 9 1 -0.000022649 -0.000010055 0.000046226 10 1 0.000001738 0.000009263 0.000046646 11 1 0.000001737 -0.000009261 0.000046641 12 1 -0.000022647 0.000010055 0.000046223 13 1 -0.000020969 0.000096673 0.000166447 14 1 -0.000020971 -0.000096680 0.000166449 15 16 0.008399083 0.000000170 0.009317693 16 8 0.000956282 -0.000000012 -0.000692337 17 8 -0.000257446 -0.000000041 0.002441348 18 1 -0.000577228 0.000255146 -0.000832209 19 1 -0.000577238 -0.000255153 -0.000832219 ------------------------------------------------------------------- Cartesian Forces: Max 0.009317693 RMS 0.002128725 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001576 at pt 45 Maximum DWI gradient std dev = 0.011092037 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.97699 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694216 0.739432 -0.673278 2 6 0 -0.694215 -0.739433 -0.673276 3 6 0 -1.850015 -1.415812 -0.074236 4 6 0 -2.895720 -0.727456 0.428987 5 6 0 -2.895721 0.727453 0.428986 6 6 0 -1.850017 1.415810 -0.074238 7 6 0 0.385213 1.452305 -1.076865 8 6 0 0.385216 -1.452305 -1.076862 9 1 0 -1.831465 -2.505974 -0.072028 10 1 0 -3.763915 -1.230268 0.853934 11 1 0 -3.763916 1.230265 0.853933 12 1 0 -1.831469 2.505972 -0.072031 13 1 0 1.155702 1.091414 -1.749406 14 1 0 1.155703 -1.091415 -1.749405 15 16 0 1.809879 -0.000001 0.397181 16 8 0 3.092283 -0.000002 -0.208483 17 8 0 1.374359 0.000008 1.743499 18 1 0 0.472994 2.517271 -0.898776 19 1 0 0.472999 -2.517271 -0.898770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478865 0.000000 3 C 2.517896 1.467042 0.000000 4 C 2.865897 2.462062 1.349283 0.000000 5 C 2.462062 2.865897 2.437277 1.454909 0.000000 6 C 1.467042 2.517896 2.831622 2.437277 1.349283 7 C 1.355079 2.476240 3.771950 4.217045 3.682054 8 C 2.476240 1.355079 2.450071 3.682054 4.217045 9 H 3.491059 2.185293 1.090322 2.132317 3.440742 10 H 3.954130 3.463575 2.135167 1.089570 2.183350 11 H 3.463575 3.954130 3.395031 2.183350 1.089570 12 H 2.185293 3.491059 3.921828 3.440742 2.132317 13 H 2.168903 2.816425 4.257548 4.946484 4.614313 14 H 2.816425 2.168903 3.456265 4.614313 4.946483 15 S 2.821902 2.821900 3.952414 4.761602 4.761603 16 O 3.885920 3.885918 5.142845 6.065619 6.065620 17 O 3.265970 3.265972 3.962991 4.526668 4.526666 18 H 2.138677 3.466893 4.641700 4.862041 4.039138 19 H 3.466893 2.138678 2.699900 4.039138 4.862040 6 7 8 9 10 6 C 0.000000 7 C 2.450072 0.000000 8 C 3.771950 2.904610 0.000000 9 H 3.921828 4.646647 2.652091 0.000000 10 H 3.395031 5.304663 4.581764 2.493831 0.000000 11 H 2.135167 4.581764 5.304663 4.307116 2.460533 12 H 1.090322 2.652091 4.646647 5.011945 4.307116 13 H 3.456265 1.084530 2.741618 4.967692 6.030773 14 H 4.257548 2.741619 1.084530 3.706446 5.567701 15 S 3.952416 2.512304 2.512300 4.445159 5.726199 16 O 5.142848 3.192414 3.192409 5.526464 7.046257 17 O 3.962987 3.322955 3.322959 4.455714 5.357869 18 H 2.699900 1.083317 3.974538 5.588115 5.921777 19 H 4.641700 3.974538 1.083317 2.448302 4.762330 11 12 13 14 15 11 H 0.000000 12 H 2.493831 0.000000 13 H 5.567701 3.706447 0.000000 14 H 6.030773 4.967692 2.182829 0.000000 15 S 5.726200 4.445162 2.495390 2.495388 0.000000 16 O 7.046258 5.526469 2.704807 2.704804 1.418235 17 O 5.357866 4.455708 3.665974 3.665978 1.415009 18 H 4.762330 2.448302 1.795197 3.769917 3.131042 19 H 5.921777 5.588115 3.769917 1.795197 3.131036 16 17 18 19 16 O 0.000000 17 O 2.600288 0.000000 18 H 3.697817 3.759081 0.000000 19 H 3.697809 3.759087 5.034542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295172 0.6906355 0.6473343 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1673179573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = 0.493216990776E-03 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.96D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.26D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016951 0.000349883 -0.000533100 2 6 -0.000016964 -0.000349910 -0.000533115 3 6 -0.000255234 -0.000074671 0.000185822 4 6 -0.000053364 -0.000078809 0.000306081 5 6 -0.000053365 0.000078820 0.000306058 6 6 -0.000255219 0.000074665 0.000185811 7 6 -0.003762020 0.002451409 -0.005135791 8 6 -0.003762077 -0.002451479 -0.005135859 9 1 -0.000021152 -0.000006563 0.000046268 10 1 0.000004506 0.000007573 0.000055065 11 1 0.000004505 -0.000007572 0.000055061 12 1 -0.000021150 0.000006563 0.000046265 13 1 -0.000042392 0.000097600 0.000107327 14 1 -0.000042393 -0.000097605 0.000107329 15 16 0.008638837 0.000000141 0.009674545 16 8 0.000979515 -0.000000007 -0.000618207 17 8 -0.000121213 -0.000000032 0.002631747 18 1 -0.000601930 0.000234612 -0.000875649 19 1 -0.000601939 -0.000234619 -0.000875659 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674545 RMS 0.002189459 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001111 at pt 45 Maximum DWI gradient std dev = 0.008584582 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.22126 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694186 0.740444 -0.674835 2 6 0 -0.694185 -0.740445 -0.674834 3 6 0 -1.850830 -1.415943 -0.073705 4 6 0 -2.895810 -0.727753 0.429830 5 6 0 -2.895811 0.727750 0.429830 6 6 0 -1.850832 1.415941 -0.073708 7 6 0 0.374827 1.458470 -1.090706 8 6 0 0.374829 -1.458470 -1.090703 9 1 0 -1.832097 -2.506142 -0.070597 10 1 0 -3.763753 -1.230094 0.855814 11 1 0 -3.763754 1.230090 0.855813 12 1 0 -1.832101 2.506140 -0.070600 13 1 0 1.155928 1.093033 -1.747759 14 1 0 1.155929 -1.093034 -1.747758 15 16 0 1.818574 0.000000 0.406985 16 8 0 3.094295 -0.000002 -0.209635 17 8 0 1.374282 0.000008 1.748948 18 1 0 0.454056 2.526189 -0.926356 19 1 0 0.454061 -2.526189 -0.926351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480888 0.000000 3 C 2.519759 1.468156 0.000000 4 C 2.867584 2.463250 1.348755 0.000000 5 C 2.463250 2.867584 2.437407 1.455502 0.000000 6 C 1.468156 2.519759 2.831885 2.437407 1.348755 7 C 1.353255 2.480113 3.774929 4.217661 3.680089 8 C 2.480113 1.353255 2.447376 3.680089 4.217661 9 H 3.492888 2.185780 1.090364 2.131803 3.440926 10 H 3.955774 3.464807 2.134905 1.089556 2.183560 11 H 3.464807 3.955774 3.394816 2.183560 1.089556 12 H 2.185780 3.492888 3.922130 3.440926 2.131803 13 H 2.167581 2.817042 4.258874 4.947094 4.614316 14 H 2.817042 2.167581 3.456490 4.614316 4.947094 15 S 2.834176 2.834175 3.962384 4.770280 4.770280 16 O 3.888092 3.888090 5.145642 6.067940 6.067942 17 O 3.271320 3.271322 3.965896 4.528068 4.528066 18 H 2.137899 3.471688 4.645420 4.863023 4.036736 19 H 3.471688 2.137899 2.696696 4.036736 4.863022 6 7 8 9 10 6 C 0.000000 7 C 2.447376 0.000000 8 C 3.774929 2.916940 0.000000 9 H 3.922130 4.650730 2.647406 0.000000 10 H 3.394816 5.305201 4.579186 2.493558 0.000000 11 H 2.134905 4.579186 5.305201 4.306851 2.460184 12 H 1.090364 2.647406 4.650730 5.012283 4.306851 13 H 3.456490 1.084150 2.748092 4.969430 6.031481 14 H 4.258875 2.748092 1.084151 3.706487 5.567822 15 S 3.962385 2.540594 2.540591 4.453789 5.733843 16 O 5.145644 3.209196 3.209191 5.528961 7.048484 17 O 3.965892 3.345095 3.345098 4.457847 5.358194 18 H 2.696696 1.083195 3.988834 5.593137 5.922475 19 H 4.645420 3.988834 1.083195 2.441154 4.758773 11 12 13 14 15 11 H 0.000000 12 H 2.493558 0.000000 13 H 5.567822 3.706488 0.000000 14 H 6.031482 4.969430 2.186067 0.000000 15 S 5.733843 4.453792 2.505343 2.505342 0.000000 16 O 7.048485 5.528966 2.705147 2.705144 1.416928 17 O 5.358191 4.457841 3.670060 3.670064 1.413599 18 H 4.758774 2.441155 1.794788 3.777049 3.165650 19 H 5.922474 5.593137 3.777049 1.794788 3.165645 16 17 18 19 16 O 0.000000 17 O 2.606625 0.000000 18 H 3.723734 3.792843 0.000000 19 H 3.723726 3.792849 5.052378 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150182 0.6882719 0.6459287 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8517409459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.481204687048E-03 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.67D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099408 0.000293269 -0.000579339 2 6 -0.000099419 -0.000293295 -0.000579352 3 6 -0.000259129 -0.000038547 0.000154532 4 6 -0.000063086 -0.000059793 0.000342684 5 6 -0.000063086 0.000059804 0.000342666 6 6 -0.000259116 0.000038541 0.000154521 7 6 -0.003681457 0.002168785 -0.005139553 8 6 -0.003681504 -0.002168846 -0.005139615 9 1 -0.000019188 -0.000003305 0.000044239 10 1 0.000007262 0.000005827 0.000061919 11 1 0.000007262 -0.000005825 0.000061914 12 1 -0.000019186 0.000003305 0.000044236 13 1 -0.000065125 0.000090637 0.000048623 14 1 -0.000065126 -0.000090641 0.000048624 15 16 0.008533536 0.000000115 0.009660168 16 8 0.000965909 -0.000000002 -0.000497804 17 8 0.000053411 -0.000000023 0.002730723 18 1 -0.000596271 0.000200404 -0.000879588 19 1 -0.000596278 -0.000200410 -0.000879597 ------------------------------------------------------------------- Cartesian Forces: Max 0.009660168 RMS 0.002167561 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= -0.0001836225 Current lowest Hessian eigenvalue = 0.0000546868 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000778 at pt 45 Maximum DWI gradient std dev = 0.007306525 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.46553 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694467 0.741268 -0.676546 2 6 0 -0.694465 -0.741269 -0.676545 3 6 0 -1.851645 -1.415994 -0.073264 4 6 0 -2.895937 -0.727984 0.430798 5 6 0 -2.895938 0.727981 0.430797 6 6 0 -1.851648 1.415992 -0.073266 7 6 0 0.364614 1.463935 -1.104771 8 6 0 0.364616 -1.463936 -1.104768 9 1 0 -1.832689 -2.506221 -0.069208 10 1 0 -3.763491 -1.229962 0.857950 11 1 0 -3.763493 1.229958 0.857949 12 1 0 -1.832692 2.506219 -0.069212 13 1 0 1.155075 1.094571 -1.747687 14 1 0 1.155076 -1.094572 -1.747686 15 16 0 1.827262 0.000000 0.416896 16 8 0 3.096307 -0.000002 -0.210537 17 8 0 1.374592 0.000008 1.754675 18 1 0 0.435162 2.534199 -0.954399 19 1 0 0.435167 -2.534199 -0.954394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482536 0.000000 3 C 2.521268 1.469105 0.000000 4 C 2.869039 2.464318 1.348325 0.000000 5 C 2.464318 2.869038 2.437468 1.455964 0.000000 6 C 1.469105 2.521268 2.831986 2.437468 1.348325 7 C 1.351768 2.483536 3.777540 4.218255 3.678423 8 C 2.483536 1.351768 2.445019 3.678423 4.218255 9 H 3.494365 2.186199 1.090399 2.131345 3.441012 10 H 3.957188 3.465893 2.134695 1.089538 2.183724 11 H 3.465894 3.957188 3.394611 2.183724 1.089538 12 H 2.186199 3.494365 3.922261 3.441012 2.131345 13 H 2.166327 2.817526 4.259929 4.947545 4.614205 14 H 2.817526 2.166327 3.456498 4.614205 4.947545 15 S 2.846789 2.846788 3.972361 4.778992 4.778992 16 O 3.890580 3.890578 5.148409 6.070277 6.070278 17 O 3.277393 3.277396 3.969261 4.529905 4.529903 18 H 2.137257 3.475910 4.648647 4.863829 4.034529 19 H 3.475910 2.137257 2.693749 4.034529 4.863829 6 7 8 9 10 6 C 0.000000 7 C 2.445019 0.000000 8 C 3.777540 2.927871 0.000000 9 H 3.922261 4.654317 2.643273 0.000000 10 H 3.394611 5.305715 4.576929 2.493283 0.000000 11 H 2.134695 4.576929 5.305715 4.306584 2.459920 12 H 1.090399 2.643273 4.654317 5.012440 4.306584 13 H 3.456498 1.083790 2.753929 4.970888 6.032006 14 H 4.259930 2.753929 1.083790 3.706316 5.567763 15 S 3.972363 2.568641 2.568638 4.462363 5.741416 16 O 5.148412 3.225665 3.225661 5.531375 7.050624 17 O 3.969257 3.367428 3.367432 4.460312 5.358810 18 H 2.693749 1.083076 4.001583 5.597548 5.923024 19 H 4.648647 4.001583 1.083076 2.434647 4.755455 11 12 13 14 15 11 H 0.000000 12 H 2.493283 0.000000 13 H 5.567763 3.706317 0.000000 14 H 6.032006 4.970888 2.189143 0.000000 15 S 5.741417 4.462365 2.517011 2.517010 0.000000 16 O 7.050626 5.531379 2.707269 2.707266 1.415679 17 O 5.358807 4.460306 3.675976 3.675980 1.412289 18 H 4.755456 2.434647 1.794466 3.783591 3.200088 19 H 5.923024 5.597548 3.783590 1.794466 3.200083 16 17 18 19 16 O 0.000000 17 O 2.612730 0.000000 18 H 3.749294 3.826714 0.000000 19 H 3.749286 3.826719 5.068398 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9007875 0.6858228 0.6445513 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5369416546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.143057811397E-02 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.16D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190138 0.000238092 -0.000631153 2 6 -0.000190148 -0.000238118 -0.000631165 3 6 -0.000258555 -0.000010412 0.000122211 4 6 -0.000067229 -0.000043103 0.000374445 5 6 -0.000067228 0.000043114 0.000374429 6 6 -0.000258541 0.000010408 0.000122201 7 6 -0.003508717 0.001828021 -0.005014867 8 6 -0.003508757 -0.001828074 -0.005014919 9 1 -0.000017160 -0.000000719 0.000040929 10 1 0.000009964 0.000004270 0.000067581 11 1 0.000009963 -0.000004268 0.000067577 12 1 -0.000017159 0.000000719 0.000040927 13 1 -0.000085840 0.000076571 -0.000005339 14 1 -0.000085841 -0.000076574 -0.000005339 15 16 0.008190056 0.000000096 0.009385589 16 8 0.000930086 0.000000000 -0.000349022 17 8 0.000250662 -0.000000018 0.002762754 18 1 -0.000567706 0.000159799 -0.000853415 19 1 -0.000567712 -0.000159804 -0.000853423 ------------------------------------------------------------------- Cartesian Forces: Max 0.009385589 RMS 0.002090432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000539 at pt 45 Maximum DWI gradient std dev = 0.006531352 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70980 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695084 0.741934 -0.678483 2 6 0 -0.695083 -0.741935 -0.678482 3 6 0 -1.852478 -1.415984 -0.072904 4 6 0 -2.896083 -0.728164 0.431906 5 6 0 -2.896084 0.728161 0.431905 6 6 0 -1.852480 1.415982 -0.072906 7 6 0 0.354559 1.468655 -1.119062 8 6 0 0.354561 -1.468656 -1.119059 9 1 0 -1.833250 -2.506230 -0.067873 10 1 0 -3.763120 -1.229866 0.860376 11 1 0 -3.763122 1.229863 0.860375 12 1 0 -1.833253 2.506228 -0.067876 13 1 0 1.153203 1.095802 -1.749156 14 1 0 1.153204 -1.095803 -1.749155 15 16 0 1.835915 0.000000 0.426901 16 8 0 3.098327 -0.000002 -0.211141 17 8 0 1.375362 0.000008 1.760700 18 1 0 0.416577 2.541193 -0.982645 19 1 0 0.416581 -2.541193 -0.982640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483869 0.000000 3 C 2.522479 1.469908 0.000000 4 C 2.870288 2.465269 1.347976 0.000000 5 C 2.465270 2.870287 2.437479 1.456325 0.000000 6 C 1.469908 2.522478 2.831965 2.437479 1.347976 7 C 1.350549 2.486477 3.779762 4.218790 3.677024 8 C 2.486477 1.350549 2.442997 3.677024 4.218790 9 H 3.495545 2.186550 1.090427 2.130941 3.441029 10 H 3.958401 3.466845 2.134527 1.089516 2.183852 11 H 3.466846 3.958400 3.394418 2.183852 1.089516 12 H 2.186550 3.495545 3.922262 3.441029 2.130941 13 H 2.165116 2.817762 4.260635 4.947787 4.613991 14 H 2.817762 2.165116 3.456365 4.613991 4.947787 15 S 2.859772 2.859770 3.982343 4.787698 4.787698 16 O 3.893436 3.893434 5.151174 6.072618 6.072619 17 O 3.284329 3.284331 3.973171 4.532237 4.532235 18 H 2.136735 3.479545 4.651396 4.864500 4.032587 19 H 3.479545 2.136735 2.691160 4.032587 4.864500 6 7 8 9 10 6 C 0.000000 7 C 2.442998 0.000000 8 C 3.779762 2.937311 0.000000 9 H 3.922262 4.657382 2.639710 0.000000 10 H 3.394418 5.306173 4.574985 2.493021 0.000000 11 H 2.134527 4.574985 5.306173 4.306325 2.459729 12 H 1.090427 2.639710 4.657383 5.012457 4.306325 13 H 3.456365 1.083453 2.758858 4.971946 6.032299 14 H 4.260635 2.758858 1.083453 3.706065 5.567573 15 S 3.982345 2.596414 2.596411 4.470878 5.748884 16 O 5.151176 3.241842 3.241838 5.533728 7.052672 17 O 3.973168 3.389984 3.389989 4.463193 5.359774 18 H 2.691161 1.082955 4.012647 5.601339 5.923469 19 H 4.651396 4.012647 1.082955 2.428942 4.752493 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 5.567573 3.706065 0.000000 14 H 6.032299 4.971946 2.191605 0.000000 15 S 5.748885 4.470881 2.530238 2.530237 0.000000 16 O 7.052673 5.533733 2.711049 2.711046 1.414491 17 O 5.359771 4.463187 3.683641 3.683645 1.411074 18 H 4.752493 2.428942 1.794243 3.789181 3.234038 19 H 5.923469 5.601339 3.789181 1.794243 3.234033 16 17 18 19 16 O 0.000000 17 O 2.618543 0.000000 18 H 3.774212 3.860418 0.000000 19 H 3.774205 3.860425 5.082385 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868218 0.6832862 0.6432028 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2232455830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.233513523585E-02 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000283596 0.000189193 -0.000689109 2 6 -0.000283605 -0.000189216 -0.000689120 3 6 -0.000256537 0.000007964 0.000090124 4 6 -0.000065072 -0.000029917 0.000402086 5 6 -0.000065071 0.000029927 0.000402071 6 6 -0.000256525 -0.000007969 0.000090115 7 6 -0.003279699 0.001468508 -0.004801082 8 6 -0.003279734 -0.001468553 -0.004801129 9 1 -0.000015335 0.000001043 0.000036842 10 1 0.000012684 0.000003034 0.000072441 11 1 0.000012684 -0.000003032 0.000072438 12 1 -0.000015334 -0.000001043 0.000036840 13 1 -0.000102903 0.000057337 -0.000052327 14 1 -0.000102905 -0.000057340 -0.000052327 15 16 0.007687586 0.000000078 0.008932820 16 8 0.000882492 0.000000003 -0.000186101 17 8 0.000457332 -0.000000013 0.002746619 18 1 -0.000523229 0.000118322 -0.000805597 19 1 -0.000523234 -0.000118326 -0.000805605 ------------------------------------------------------------------- Cartesian Forces: Max 0.008932820 RMS 0.001977828 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 = 0.006030065 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.95406 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696072 0.742469 -0.680722 2 6 0 -0.696071 -0.742470 -0.680721 3 6 0 -1.853346 -1.415934 -0.072629 4 6 0 -2.896231 -0.728306 0.433172 5 6 0 -2.896232 0.728303 0.433171 6 6 0 -1.853348 1.415932 -0.072631 7 6 0 0.344656 1.472595 -1.133567 8 6 0 0.344658 -1.472595 -1.133565 9 1 0 -1.833793 -2.506190 -0.066603 10 1 0 -3.762621 -1.229799 0.863137 11 1 0 -3.762623 1.229795 0.863135 12 1 0 -1.833797 2.506188 -0.066607 13 1 0 1.150362 1.096532 -1.752129 14 1 0 1.150363 -1.096533 -1.752128 15 16 0 1.844499 0.000000 0.436979 16 8 0 3.100365 -0.000002 -0.211402 17 8 0 1.376666 0.000008 1.767049 18 1 0 0.398549 2.547097 -1.010841 19 1 0 0.398553 -2.547098 -1.010836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484939 0.000000 3 C 2.523443 1.470583 0.000000 4 C 2.871349 2.466103 1.347694 0.000000 5 C 2.466103 2.871349 2.437458 1.456609 0.000000 6 C 1.470583 2.523443 2.831866 2.437458 1.347694 7 C 1.349543 2.488915 3.781587 4.219241 3.675867 8 C 2.488915 1.349543 2.441315 3.675867 4.219240 9 H 3.496475 2.186838 1.090448 2.130592 3.441003 10 H 3.959427 3.467668 2.134394 1.089493 2.183956 11 H 3.467668 3.959427 3.394242 2.183956 1.089493 12 H 2.186838 3.496475 3.922176 3.441003 2.130592 13 H 2.163930 2.817652 4.260924 4.947777 4.613682 14 H 2.817652 2.163930 3.456154 4.613682 4.947777 15 S 2.873154 2.873153 3.992321 4.796349 4.796350 16 O 3.896724 3.896722 5.153967 6.074954 6.074956 17 O 3.292274 3.292276 3.977723 4.535120 4.535118 18 H 2.136318 3.482589 4.653696 4.865082 4.030976 19 H 3.482589 2.136318 2.689017 4.030976 4.865081 6 7 8 9 10 6 C 0.000000 7 C 2.441315 0.000000 8 C 3.781587 2.945190 0.000000 9 H 3.922176 4.659913 2.636736 0.000000 10 H 3.394242 5.306551 4.573348 2.492784 0.000000 11 H 2.134394 4.573348 5.306551 4.306087 2.459594 12 H 1.090448 2.636736 4.659913 5.012378 4.306087 13 H 3.456154 1.083145 2.762644 4.972504 6.032316 14 H 4.260924 2.762644 1.083145 3.705849 5.567296 15 S 3.992322 2.623867 2.623864 4.479332 5.756198 16 O 5.153969 3.257739 3.257734 5.536051 7.054617 17 O 3.977719 3.412789 3.412793 4.466582 5.361133 18 H 2.689017 1.082830 4.021927 5.604521 5.923856 19 H 4.653696 4.021927 1.082830 2.424173 4.749992 11 12 13 14 15 11 H 0.000000 12 H 2.492784 0.000000 13 H 5.567296 3.705849 0.000000 14 H 6.032316 4.972504 2.193066 0.000000 15 S 5.756198 4.479334 2.544878 2.544877 0.000000 16 O 7.054618 5.536055 2.716384 2.716380 1.413364 17 O 5.361131 4.466576 3.692992 3.692996 1.409948 18 H 4.749992 2.424174 1.794121 3.793518 3.267210 19 H 5.923856 5.604521 3.793517 1.794121 3.267206 16 17 18 19 16 O 0.000000 17 O 2.624006 0.000000 18 H 3.798240 3.893719 0.000000 19 H 3.798234 3.893725 5.094195 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731133 0.6806615 0.6418831 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9107553417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.318301840645E-02 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.40D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000375096 0.000148156 -0.000750930 2 6 -0.000375106 -0.000148176 -0.000750939 3 6 -0.000254812 0.000017005 0.000057852 4 6 -0.000056669 -0.000020273 0.000426314 5 6 -0.000056667 0.000020281 0.000426302 6 6 -0.000254802 -0.000017009 0.000057844 7 6 -0.003019591 0.001118649 -0.004527410 8 6 -0.003019619 -0.001118687 -0.004527449 9 1 -0.000013887 0.000002001 0.000032191 10 1 0.000015518 0.000002157 0.000076803 11 1 0.000015518 -0.000002156 0.000076801 12 1 -0.000013885 -0.000002001 0.000032190 13 1 -0.000115674 0.000035388 -0.000091176 14 1 -0.000115675 -0.000035390 -0.000091177 15 16 0.007085806 0.000000059 0.008363740 16 8 0.000830333 0.000000006 -0.000020291 17 8 0.000662515 -0.000000006 0.002696383 18 1 -0.000469101 0.000079882 -0.000743521 19 1 -0.000469106 -0.000079886 -0.000743527 ------------------------------------------------------------------- Cartesian Forces: Max 0.008363740 RMS 0.001844262 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 = 0.005659999 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.19832 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697467 0.742894 -0.683337 2 6 0 -0.697466 -0.742895 -0.683335 3 6 0 -1.854266 -1.415867 -0.072449 4 6 0 -2.896361 -0.728419 0.434621 5 6 0 -2.896362 0.728416 0.434620 6 6 0 -1.854268 1.415865 -0.072451 7 6 0 0.334912 1.475736 -1.148262 8 6 0 0.334914 -1.475736 -1.148259 9 1 0 -1.834337 -2.506124 -0.065423 10 1 0 -3.761967 -1.229751 0.866289 11 1 0 -3.761969 1.229747 0.866288 12 1 0 -1.834341 2.506122 -0.065426 13 1 0 1.146604 1.096607 -1.756560 14 1 0 1.146605 -1.096608 -1.756559 15 16 0 1.852974 0.000000 0.447101 16 8 0 3.102433 -0.000002 -0.211273 17 8 0 1.378580 0.000008 1.773744 18 1 0 0.381300 2.551882 -1.038743 19 1 0 0.381303 -2.551883 -1.038739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485789 0.000000 3 C 2.524205 1.471142 0.000000 4 C 2.872234 2.466815 1.347467 0.000000 5 C 2.466815 2.872233 2.437424 1.456835 0.000000 6 C 1.471142 2.524205 2.831732 2.437424 1.347467 7 C 1.348710 2.490840 3.783020 4.219590 3.674933 8 C 2.490840 1.348710 2.439971 3.674933 4.219590 9 H 3.497200 2.187069 1.090462 2.130299 3.440958 10 H 3.960281 3.468361 2.134290 1.089470 2.184039 11 H 3.468361 3.960281 3.394088 2.184039 1.089470 12 H 2.187069 3.497200 3.922046 3.440958 2.130299 13 H 2.162757 2.817122 4.260748 4.947480 4.613286 14 H 2.817122 2.162757 3.455919 4.613286 4.947480 15 S 2.886959 2.886958 4.002279 4.804887 4.804888 16 O 3.900510 3.900509 5.156822 6.077278 6.077279 17 O 3.301378 3.301380 3.983016 4.538610 4.538608 18 H 2.135999 3.485055 4.655589 4.865618 4.029751 19 H 3.485055 2.135999 2.687381 4.029751 4.865618 6 7 8 9 10 6 C 0.000000 7 C 2.439972 0.000000 8 C 3.783020 2.951472 0.000000 9 H 3.922046 4.661908 2.634366 0.000000 10 H 3.394088 5.306834 4.572018 2.492584 0.000000 11 H 2.134290 4.572018 5.306834 4.305878 2.459498 12 H 1.090462 2.634366 4.661909 5.012247 4.305878 13 H 3.455919 1.082870 2.765108 4.972487 6.032027 14 H 4.260748 2.765108 1.082870 3.705765 5.566968 15 S 4.002281 2.650941 2.650939 4.487717 5.763295 16 O 5.156824 3.273365 3.273361 5.538377 7.056445 17 O 3.983013 3.435859 3.435864 4.470578 5.362928 18 H 2.687381 1.082699 4.029374 5.607123 5.924235 19 H 4.655589 4.029374 1.082699 2.420434 4.748037 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.566968 3.705765 0.000000 14 H 6.032027 4.972487 2.193216 0.000000 15 S 5.763296 4.487719 2.560787 2.560786 0.000000 16 O 7.056446 5.538381 2.723185 2.723181 1.412304 17 O 5.362926 4.470572 3.703969 3.703973 1.408912 18 H 4.748037 2.420434 1.794095 3.796371 3.299343 19 H 5.924234 5.607123 3.796371 1.794095 3.299339 16 17 18 19 16 O 0.000000 17 O 2.629061 0.000000 18 H 3.821177 3.926412 0.000000 19 H 3.821170 3.926419 5.103765 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596511 0.6779493 0.6405911 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5994315353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.396823133087E-02 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000460151 0.000114907 -0.000812755 2 6 -0.000460158 -0.000114926 -0.000812763 3 6 -0.000254315 0.000018509 0.000024382 4 6 -0.000042544 -0.000013768 0.000447653 5 6 -0.000042543 0.000013776 0.000447643 6 6 -0.000254305 -0.000018513 0.000024376 7 6 -0.002746840 0.000798811 -0.004216157 8 6 -0.002746866 -0.000798844 -0.004216190 9 1 -0.000012955 0.000002306 0.000026989 10 1 0.000018547 0.000001619 0.000080837 11 1 0.000018547 -0.000001617 0.000080835 12 1 -0.000012954 -0.000002306 0.000026987 13 1 -0.000124046 0.000013166 -0.000121428 14 1 -0.000124047 -0.000013167 -0.000121429 15 16 0.006430632 0.000000047 0.007726007 16 8 0.000778135 0.000000008 0.000139712 17 8 0.000857373 -0.000000003 0.002622324 18 1 -0.000410753 0.000046946 -0.000673511 19 1 -0.000410756 -0.000046949 -0.000673516 ------------------------------------------------------------------- Cartesian Forces: Max 0.007726007 RMS 0.001700527 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 = 0.005331545 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.44257 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699303 0.743226 -0.686395 2 6 0 -0.699302 -0.743228 -0.686394 3 6 0 -1.855257 -1.415801 -0.072386 4 6 0 -2.896450 -0.728511 0.436275 5 6 0 -2.896451 0.728508 0.436274 6 6 0 -1.855259 1.415799 -0.072388 7 6 0 0.325339 1.478081 -1.163103 8 6 0 0.325341 -1.478082 -1.163100 9 1 0 -1.834907 -2.506052 -0.064372 10 1 0 -3.761123 -1.229714 0.869898 11 1 0 -3.761125 1.229711 0.869896 12 1 0 -1.834910 2.506050 -0.064376 13 1 0 1.141988 1.095926 -1.762376 14 1 0 1.141989 -1.095927 -1.762375 15 16 0 1.861294 0.000000 0.457231 16 8 0 3.104545 -0.000002 -0.210710 17 8 0 1.381178 0.000008 1.780808 18 1 0 0.365011 2.555560 -1.066121 19 1 0 0.365014 -2.555561 -1.066117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486454 0.000000 3 C 2.524805 1.471596 0.000000 4 C 2.872952 2.467400 1.347288 0.000000 5 C 2.467400 2.872952 2.437392 1.457019 0.000000 6 C 1.471596 2.524805 2.831600 2.437392 1.347288 7 C 1.348018 2.492259 3.784074 4.219832 3.674206 8 C 2.492259 1.348018 2.438964 3.674206 4.219832 9 H 3.497759 2.187249 1.090470 2.130064 3.440915 10 H 3.960971 3.468929 2.134210 1.089447 2.184107 11 H 3.468929 3.960971 3.393959 2.184107 1.089447 12 H 2.187249 3.497759 3.921912 3.440916 2.130064 13 H 2.161593 2.816127 4.260085 4.946880 4.612813 14 H 2.816128 2.161593 3.455701 4.612813 4.946880 15 S 2.901193 2.901192 4.012199 4.813241 4.813242 16 O 3.904859 3.904857 5.159773 6.079577 6.079578 17 O 3.311777 3.311779 3.989155 4.542753 4.542752 18 H 2.135769 3.486969 4.657125 4.866152 4.028950 19 H 3.486969 2.135769 2.686291 4.028950 4.866152 6 7 8 9 10 6 C 0.000000 7 C 2.438964 0.000000 8 C 3.784074 2.956163 0.000000 9 H 3.921912 4.663387 2.632602 0.000000 10 H 3.393959 5.307016 4.570991 2.492430 0.000000 11 H 2.134210 4.570991 5.307016 4.305705 2.459425 12 H 1.090470 2.632602 4.663387 5.012101 4.305705 13 H 3.455701 1.082630 2.766146 4.971857 6.031415 14 H 4.260085 2.766146 1.082630 3.705883 5.566621 15 S 4.012200 2.677567 2.677565 4.496027 5.770101 16 O 5.159776 3.288734 3.288730 5.540747 7.058137 17 O 3.989151 3.459206 3.459211 4.475290 5.365188 18 H 2.686291 1.082562 4.035003 5.609193 5.924648 19 H 4.657125 4.035003 1.082562 2.417766 4.746686 11 12 13 14 15 11 H 0.000000 12 H 2.492430 0.000000 13 H 5.566621 3.705884 0.000000 14 H 6.031415 4.971857 2.191853 0.000000 15 S 5.770102 4.496029 2.577812 2.577811 0.000000 16 O 7.058139 5.540751 2.731366 2.731363 1.411318 17 O 5.365185 4.475284 3.716504 3.716508 1.407965 18 H 4.746687 2.417767 1.794156 3.797608 3.330218 19 H 5.924648 5.609193 3.797607 1.794156 3.330215 16 17 18 19 16 O 0.000000 17 O 2.633654 0.000000 18 H 3.842873 3.958339 0.000000 19 H 3.842867 3.958345 5.111121 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464221 0.6751535 0.6393256 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2891563013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.468908378804E-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 -0.000534643 0.000088658 -0.000870036 2 6 -0.000534650 -0.000088675 -0.000870045 3 6 -0.000255330 0.000014954 -0.000011278 4 6 -0.000023636 -0.000009705 0.000466380 5 6 -0.000023635 0.000009711 0.000466372 6 6 -0.000255321 -0.000014957 -0.000011283 7 6 -0.002475210 0.000522753 -0.003884994 8 6 -0.002475231 -0.000522781 -0.003885021 9 1 -0.000012647 0.000002144 0.000021149 10 1 0.000021797 0.000001359 0.000084574 11 1 0.000021796 -0.000001358 0.000084572 12 1 -0.000012646 -0.000002144 0.000021148 13 1 -0.000128254 -0.000007142 -0.000143131 14 1 -0.000128255 0.000007141 -0.000143131 15 16 0.005757689 0.000000036 0.007057014 16 8 0.000728656 0.000000010 0.000287143 17 8 0.001034846 0.000000000 0.002532022 18 1 -0.000352662 0.000020742 -0.000600725 19 1 -0.000352665 -0.000020745 -0.000600729 ------------------------------------------------------------------- Cartesian Forces: Max 0.007057014 RMS 0.001554648 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 = 0.004994769 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.68681 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701600 0.743484 -0.689954 2 6 0 -0.701599 -0.743485 -0.689953 3 6 0 -1.856340 -1.415753 -0.072471 4 6 0 -2.896471 -0.728588 0.438162 5 6 0 -2.896472 0.728585 0.438161 6 6 0 -1.856342 1.415751 -0.072473 7 6 0 0.315949 1.479665 -1.178033 8 6 0 0.315951 -1.479666 -1.178031 9 1 0 -1.835536 -2.505988 -0.063512 10 1 0 -3.760051 -1.229682 0.874029 11 1 0 -3.760052 1.229678 0.874028 12 1 0 -1.835539 2.505986 -0.063516 13 1 0 1.136592 1.094454 -1.769472 14 1 0 1.136594 -1.094455 -1.769471 15 16 0 1.869405 0.000000 0.467326 16 8 0 3.106714 -0.000002 -0.209674 17 8 0 1.384528 0.000008 1.788256 18 1 0 0.349806 2.558189 -1.092766 19 1 0 0.349810 -2.558189 -1.092761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486969 0.000000 3 C 2.525275 1.471956 0.000000 4 C 2.873516 2.467858 1.347150 0.000000 5 C 2.467858 2.873516 2.437376 1.457172 0.000000 6 C 1.471956 2.525275 2.831504 2.437376 1.347150 7 C 1.347439 2.493196 3.784780 4.219965 3.673670 8 C 2.493196 1.347439 2.438278 3.673670 4.219965 9 H 3.498186 2.187386 1.090471 2.129886 3.440890 10 H 3.961508 3.469374 2.134150 1.089425 2.184161 11 H 3.469374 3.961508 3.393860 2.184161 1.089425 12 H 2.187386 3.498186 3.921804 3.440890 2.129886 13 H 2.160438 2.814663 4.258943 4.945981 4.612278 14 H 2.814664 2.160438 3.455531 4.612278 4.945981 15 S 2.915842 2.915841 4.022053 4.821334 4.821334 16 O 3.909820 3.909819 5.162856 6.081837 6.081839 17 O 3.323584 3.323587 3.996237 4.547587 4.547586 18 H 2.135619 3.488375 4.658358 4.866719 4.028586 19 H 3.488375 2.135619 2.685750 4.028586 4.866718 6 7 8 9 10 6 C 0.000000 7 C 2.438278 0.000000 8 C 3.784780 2.959331 0.000000 9 H 3.921804 4.664384 2.631423 0.000000 10 H 3.393860 5.307099 4.570255 2.492328 0.000000 11 H 2.134150 4.570255 5.307099 4.305572 2.459360 12 H 1.090471 2.631423 4.664384 5.011974 4.305572 13 H 3.455531 1.082424 2.765746 4.970617 6.030491 14 H 4.258944 2.765746 1.082424 3.706248 5.566283 15 S 4.022055 2.703671 2.703669 4.504259 5.776530 16 O 5.162858 3.303861 3.303858 5.543208 7.059672 17 O 3.996233 3.482831 3.482836 4.480833 5.367926 18 H 2.685750 1.082418 4.038897 5.610790 5.925130 19 H 4.658358 4.038897 1.082418 2.416157 4.745962 11 12 13 14 15 11 H 0.000000 12 H 2.492328 0.000000 13 H 5.566283 3.706248 0.000000 14 H 6.030491 4.970617 2.188909 0.000000 15 S 5.776530 4.504261 2.595786 2.595786 0.000000 16 O 7.059674 5.543212 2.740836 2.740833 1.410412 17 O 5.367924 4.480827 3.730511 3.730515 1.407111 18 H 4.745962 2.416157 1.794292 3.797206 3.359672 19 H 5.925130 5.610790 3.797205 1.794292 3.359669 16 17 18 19 16 O 0.000000 17 O 2.637735 0.000000 18 H 3.863254 3.989389 0.000000 19 H 3.863248 3.989395 5.116378 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334104 0.6722807 0.6380844 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9797475267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.534693010303E-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 -0.000595137 0.000068286 -0.000918449 2 6 -0.000595142 -0.000068301 -0.000918454 3 6 -0.000257712 0.000008914 -0.000049510 4 6 -0.000001139 -0.000007432 0.000482402 5 6 -0.000001138 0.000007437 0.000482395 6 6 -0.000257704 -0.000008918 -0.000049513 7 6 -0.002214889 0.000298278 -0.003548077 8 6 -0.002214908 -0.000298302 -0.003548101 9 1 -0.000013018 0.000001712 0.000014602 10 1 0.000025230 0.000001301 0.000087905 11 1 0.000025230 -0.000001299 0.000087904 12 1 -0.000013017 -0.000001713 0.000014601 13 1 -0.000128824 -0.000023829 -0.000156764 14 1 -0.000128824 0.000023827 -0.000156764 15 16 0.005094611 0.000000028 0.006386177 16 8 0.000683174 0.000000010 0.000417057 17 8 0.001189666 0.000000001 0.002430926 18 1 -0.000298228 0.000001476 -0.000529167 19 1 -0.000298231 -0.000001478 -0.000529171 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386177 RMS 0.001412465 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 = 0.004631777 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.93105 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704365 0.743679 -0.694053 2 6 0 -0.704364 -0.743681 -0.694052 3 6 0 -1.857533 -1.415732 -0.072743 4 6 0 -2.896396 -0.728653 0.440304 5 6 0 -2.896397 0.728651 0.440303 6 6 0 -1.857535 1.415729 -0.072745 7 6 0 0.306756 1.480555 -1.192982 8 6 0 0.306758 -1.480556 -1.192980 9 1 0 -1.836267 -2.505945 -0.062924 10 1 0 -3.758706 -1.229649 0.878744 11 1 0 -3.758708 1.229645 0.878742 12 1 0 -1.836270 2.505943 -0.062928 13 1 0 1.130512 1.092230 -1.777706 14 1 0 1.130513 -1.092231 -1.777705 15 16 0 1.877254 0.000000 0.477336 16 8 0 3.108951 -0.000002 -0.208137 17 8 0 1.388682 0.000008 1.796097 18 1 0 0.335742 2.559871 -1.118500 19 1 0 0.335745 -2.559872 -1.118496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487360 0.000000 3 C 2.525644 1.472235 0.000000 4 C 2.873940 2.468197 1.347045 0.000000 5 C 2.468197 2.873940 2.437382 1.457304 0.000000 6 C 1.472235 2.525644 2.831461 2.437382 1.347045 7 C 1.346953 2.493696 3.785177 4.220002 3.673306 8 C 2.493696 1.346953 2.437886 3.673306 4.220002 9 H 3.498512 2.187488 1.090465 2.129761 3.440890 10 H 3.961908 3.469706 2.134107 1.089405 2.184203 11 H 3.469706 3.961908 3.393790 2.184203 1.089405 12 H 2.187488 3.498512 3.921745 3.440890 2.129761 13 H 2.159297 2.812765 4.257368 4.944813 4.611697 14 H 2.812765 2.159297 3.455426 4.611697 4.944813 15 S 2.930865 2.930864 4.031814 4.829084 4.829084 16 O 3.915426 3.915424 5.166100 6.084046 6.084047 17 O 3.336876 3.336878 4.004347 4.553133 4.553131 18 H 2.135540 3.489331 4.659343 4.867338 4.028643 19 H 3.489331 2.135540 2.685727 4.028642 4.867338 6 7 8 9 10 6 C 0.000000 7 C 2.437887 0.000000 8 C 3.785177 2.961112 0.000000 9 H 3.921745 4.664951 2.630780 0.000000 10 H 3.393790 5.307093 4.569792 2.492277 0.000000 11 H 2.134107 4.569792 5.307093 4.305480 2.459294 12 H 1.090465 2.630780 4.664951 5.011889 4.305480 13 H 3.455426 1.082253 2.764002 4.968815 6.029287 14 H 4.257368 2.764002 1.082253 3.706864 5.565974 15 S 4.031815 2.729188 2.729187 4.512414 5.782492 16 O 5.166103 3.318775 3.318771 5.545811 7.061024 17 O 4.004343 3.506733 3.506737 4.487322 5.371145 18 H 2.685727 1.082271 4.041218 5.611984 5.925703 19 H 4.659343 4.041218 1.082271 2.415528 4.745840 11 12 13 14 15 11 H 0.000000 12 H 2.492277 0.000000 13 H 5.565974 3.706864 0.000000 14 H 6.029287 4.968815 2.184461 0.000000 15 S 5.782493 4.512416 2.614537 2.614536 0.000000 16 O 7.061025 5.545815 2.751497 2.751495 1.409592 17 O 5.371142 4.487315 3.745886 3.745890 1.406354 18 H 4.745840 2.415528 1.794486 3.795268 3.387609 19 H 5.925702 5.611984 3.795268 1.794486 3.387606 16 17 18 19 16 O 0.000000 17 O 2.641265 0.000000 18 H 3.882319 4.019510 0.000000 19 H 3.882314 4.019517 5.119743 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8205964 0.6693412 0.6368643 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6709704183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.594512224882E-02 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 -0.000639414 0.000052666 -0.000954603 2 6 -0.000639420 -0.000052680 -0.000954608 3 6 -0.000261017 0.000002601 -0.000089751 4 6 0.000023566 -0.000006368 0.000495233 5 6 0.000023567 0.000006373 0.000495228 6 6 -0.000261011 -0.000002604 -0.000089754 7 6 -0.001973029 0.000127635 -0.003216604 8 6 -0.001973046 -0.000127655 -0.003216623 9 1 -0.000014049 0.000001181 0.000007398 10 1 0.000028756 0.000001370 0.000090631 11 1 0.000028756 -0.000001369 0.000090630 12 1 -0.000014048 -0.000001181 0.000007397 13 1 -0.000126356 -0.000035873 -0.000163258 14 1 -0.000126357 0.000035871 -0.000163258 15 16 0.004462337 0.000000020 0.005736262 16 8 0.000641875 0.000000012 0.000526145 17 8 0.001318322 0.000000003 0.002322916 18 1 -0.000249716 -0.000011405 -0.000461689 19 1 -0.000249718 0.000011404 -0.000461692 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736262 RMS 0.001278013 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 = 0.004245063 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.17529 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707584 0.743826 -0.698710 2 6 0 -0.707583 -0.743827 -0.698709 3 6 0 -1.858853 -1.415741 -0.073246 4 6 0 -2.896201 -0.728712 0.442721 5 6 0 -2.896202 0.728709 0.442720 6 6 0 -1.858855 1.415739 -0.073249 7 6 0 0.297765 1.480851 -1.207873 8 6 0 0.297767 -1.480852 -1.207871 9 1 0 -1.837148 -2.505929 -0.062704 10 1 0 -3.757050 -1.229612 0.884088 11 1 0 -3.757051 1.229609 0.884086 12 1 0 -1.837152 2.505927 -0.062708 13 1 0 1.123857 1.089364 -1.786907 14 1 0 1.123858 -1.089365 -1.786906 15 16 0 1.884793 0.000000 0.487215 16 8 0 3.111267 -0.000002 -0.206086 17 8 0 1.393677 0.000008 1.804329 18 1 0 0.322799 2.560747 -1.143189 19 1 0 0.322802 -2.560748 -1.143185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487653 0.000000 3 C 2.525936 1.472445 0.000000 4 C 2.874243 2.468428 1.346968 0.000000 5 C 2.468428 2.874243 2.437413 1.457421 0.000000 6 C 1.472445 2.525936 2.831480 2.437413 1.346968 7 C 1.346544 2.493826 3.785317 4.219958 3.673092 8 C 2.493826 1.346544 2.437750 3.673091 4.219958 9 H 3.498761 2.187561 1.090455 2.129683 3.440920 10 H 3.962189 3.469939 2.134077 1.089388 2.184236 11 H 3.469939 3.962189 3.393747 2.184236 1.089388 12 H 2.187561 3.498761 3.921743 3.440920 2.129683 13 H 2.158181 2.810505 4.255437 4.943431 4.611093 14 H 2.810505 2.158182 3.455390 4.611093 4.943431 15 S 2.946204 2.946203 4.041451 4.836415 4.836415 16 O 3.921681 3.921680 5.169532 6.086184 6.086185 17 O 3.351682 3.351684 4.013551 4.559393 4.559391 18 H 2.135522 3.489909 4.660133 4.868019 4.029074 19 H 3.489909 2.135522 2.686155 4.029074 4.868019 6 7 8 9 10 6 C 0.000000 7 C 2.437750 0.000000 8 C 3.785317 2.961702 0.000000 9 H 3.921743 4.665156 2.630600 0.000000 10 H 3.393747 5.307018 4.569568 2.492272 0.000000 11 H 2.134077 4.569568 5.307017 4.305425 2.459221 12 H 1.090455 2.630600 4.665156 5.011857 4.305425 13 H 3.455390 1.082114 2.761107 4.966544 6.027862 14 H 4.255437 2.761108 1.082114 3.707707 5.565711 15 S 4.041453 2.754070 2.754068 4.520503 5.787905 16 O 5.169534 3.333511 3.333507 5.548607 7.062166 17 O 4.013547 3.530903 3.530908 4.494860 5.374830 18 H 2.686155 1.082121 4.042194 5.612845 5.926368 19 H 4.660133 4.042194 1.082121 2.415746 4.746256 11 12 13 14 15 11 H 0.000000 12 H 2.492272 0.000000 13 H 5.565711 3.707707 0.000000 14 H 6.027862 4.966544 2.178728 0.000000 15 S 5.787906 4.520505 2.633888 2.633888 0.000000 16 O 7.062168 5.548611 2.763243 2.763240 1.408866 17 O 5.374827 4.494854 3.762509 3.762513 1.405697 18 H 4.746256 2.415746 1.794725 3.792016 3.414010 19 H 5.926368 5.612845 3.792016 1.794725 3.414008 16 17 18 19 16 O 0.000000 17 O 2.644217 0.000000 18 H 3.900148 4.048706 0.000000 19 H 3.900142 4.048713 5.121495 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079575 0.6663475 0.6356614 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3625478857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.648816284803E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.41D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.68D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000666778 0.000040789 -0.000976505 2 6 -0.000666783 -0.000040800 -0.000976509 3 6 -0.000264606 -0.000002438 -0.000130511 4 6 0.000049005 -0.000006093 0.000504056 5 6 0.000049007 0.000006097 0.000504053 6 6 -0.000264601 0.000002435 -0.000130514 7 6 -0.001753920 0.000008073 -0.002899133 8 6 -0.001753934 -0.000008091 -0.002899149 9 1 -0.000015624 0.000000676 -0.000000227 10 1 0.000032238 0.000001506 0.000092519 11 1 0.000032238 -0.000001505 0.000092518 12 1 -0.000015623 -0.000000676 -0.000000227 13 1 -0.000121589 -0.000042991 -0.000163860 14 1 -0.000121590 0.000042990 -0.000163861 15 16 0.003875926 0.000000015 0.005124171 16 8 0.000604184 0.000000011 0.000612617 17 8 0.001419026 0.000000004 0.002210712 18 1 -0.000208285 -0.000018920 -0.000400074 19 1 -0.000208287 0.000018918 -0.000400076 ------------------------------------------------------------------- Cartesian Forces: Max 0.005124171 RMS 0.001153826 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 = 0.003854438 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.41953 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711228 0.743934 -0.703921 2 6 0 -0.711227 -0.743936 -0.703920 3 6 0 -1.860313 -1.415780 -0.074023 4 6 0 -2.895861 -0.728764 0.445423 5 6 0 -2.895862 0.728761 0.445422 6 6 0 -1.860315 1.415778 -0.074025 7 6 0 0.288973 1.480673 -1.222632 8 6 0 0.288975 -1.480674 -1.222630 9 1 0 -1.838231 -2.505941 -0.062949 10 1 0 -3.755048 -1.229572 0.890085 11 1 0 -3.755050 1.229568 0.890083 12 1 0 -1.838234 2.505939 -0.062953 13 1 0 1.116744 1.086020 -1.796890 14 1 0 1.116745 -1.086021 -1.796889 15 16 0 1.891983 0.000000 0.496921 16 8 0 3.113665 -0.000002 -0.203522 17 8 0 1.399529 0.000008 1.812940 18 1 0 0.310893 2.560980 -1.166739 19 1 0 0.310896 -2.560981 -1.166735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487870 0.000000 3 C 2.526170 1.472597 0.000000 4 C 2.874448 2.468571 1.346913 0.000000 5 C 2.468571 2.874448 2.437466 1.457525 0.000000 6 C 1.472597 2.526170 2.831557 2.437466 1.346913 7 C 1.346198 2.493662 3.785257 4.219856 3.673003 8 C 2.493662 1.346198 2.437816 3.673003 4.219856 9 H 3.498953 2.187611 1.090442 2.129644 3.440977 10 H 3.962376 3.470092 2.134057 1.089374 2.184260 11 H 3.470092 3.962376 3.393729 2.184260 1.089374 12 H 2.187611 3.498953 3.921797 3.440977 2.129644 13 H 2.157101 2.807989 4.253251 4.941903 4.610488 14 H 2.807989 2.157101 3.455413 4.610488 4.941903 15 S 2.961784 2.961784 4.050942 4.843263 4.843263 16 O 3.928568 3.928567 5.173166 6.088236 6.088237 17 O 3.367984 3.367986 4.023885 4.566353 4.566351 18 H 2.135553 3.490186 4.660770 4.868752 4.029809 19 H 3.490186 2.135553 2.686941 4.029809 4.868752 6 7 8 9 10 6 C 0.000000 7 C 2.437816 0.000000 8 C 3.785257 2.961347 0.000000 9 H 3.921797 4.665078 2.630786 0.000000 10 H 3.393729 5.306893 4.569545 2.492305 0.000000 11 H 2.134057 4.569545 5.306893 4.305403 2.459140 12 H 1.090442 2.630787 4.665078 5.011881 4.305403 13 H 3.455414 1.082002 2.757335 4.963931 6.026289 14 H 4.253251 2.757335 1.082002 3.708720 5.565501 15 S 4.050943 2.778290 2.778288 4.528542 5.792701 16 O 5.173169 3.348114 3.348111 5.551645 7.063076 17 O 4.023881 3.555334 3.555339 4.503535 5.378958 18 H 2.686941 1.081974 4.042100 5.613446 5.927114 19 H 4.660770 4.042100 1.081974 2.416634 4.747111 11 12 13 14 15 11 H 0.000000 12 H 2.492305 0.000000 13 H 5.565501 3.708720 0.000000 14 H 6.026289 4.963931 2.172041 0.000000 15 S 5.792701 4.528543 2.653677 2.653677 0.000000 16 O 7.063077 5.551649 2.775961 2.775959 1.408236 17 O 5.378956 4.503529 3.780247 3.780251 1.405140 18 H 4.747111 2.416634 1.794991 3.787757 3.438928 19 H 5.927114 5.613446 3.787757 1.794991 3.438925 16 17 18 19 16 O 0.000000 17 O 2.646579 0.000000 18 H 3.916879 4.077032 0.000000 19 H 3.916874 4.077039 5.121960 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954700 0.6633138 0.6344713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0541969198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.698106463642E-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 -0.000678101 0.000031782 -0.000983625 2 6 -0.000678106 -0.000031792 -0.000983630 3 6 -0.000267754 -0.000005422 -0.000169589 4 6 0.000073704 -0.000006319 0.000507912 5 6 0.000073704 0.000006323 0.000507908 6 6 -0.000267749 0.000005420 -0.000169590 7 6 -0.001559376 -0.000067088 -0.002601830 8 6 -0.001559388 0.000067072 -0.002601843 9 1 -0.000017548 0.000000281 -0.000007871 10 1 0.000035509 0.000001667 0.000093352 11 1 0.000035509 -0.000001667 0.000093351 12 1 -0.000017547 -0.000000281 -0.000007872 13 1 -0.000115226 -0.000045594 -0.000160006 14 1 -0.000115226 0.000045593 -0.000160007 15 16 0.003345181 0.000000009 0.004561437 16 8 0.000569108 0.000000012 0.000676017 17 8 0.001491548 0.000000005 0.002096285 18 1 -0.000174122 -0.000022281 -0.000345199 19 1 -0.000174123 0.000022280 -0.000345200 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561437 RMS 0.001041217 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 = 0.003483416 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66377 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715252 0.744014 -0.709663 2 6 0 -0.715251 -0.744016 -0.709662 3 6 0 -1.861919 -1.415841 -0.075104 4 6 0 -2.895358 -0.728811 0.448408 5 6 0 -2.895359 0.728808 0.448407 6 6 0 -1.861921 1.415839 -0.075106 7 6 0 0.280370 1.480155 -1.237193 8 6 0 0.280372 -1.480156 -1.237191 9 1 0 -1.839556 -2.505979 -0.063742 10 1 0 -3.752680 -1.229528 0.896730 11 1 0 -3.752681 1.229525 0.896728 12 1 0 -1.839560 2.505976 -0.063746 13 1 0 1.109286 1.082393 -1.807472 14 1 0 1.109287 -1.082394 -1.807471 15 16 0 1.898796 0.000000 0.506422 16 8 0 3.116144 -0.000002 -0.200465 17 8 0 1.406228 0.000008 1.821911 18 1 0 0.299894 2.560739 -1.189104 19 1 0 0.299897 -2.560740 -1.189100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488030 0.000000 3 C 2.526359 1.472705 0.000000 4 C 2.874579 2.468648 1.346875 0.000000 5 C 2.468648 2.874579 2.437537 1.457620 0.000000 6 C 1.472705 2.526359 2.831681 2.437537 1.346875 7 C 1.345903 2.493288 3.785056 4.219719 3.673013 8 C 2.493288 1.345903 2.438031 3.673013 4.219719 9 H 3.499104 2.187644 1.090426 2.129633 3.441055 10 H 3.962491 3.470185 2.134045 1.089362 2.184279 11 H 3.470185 3.962491 3.393729 2.184279 1.089362 12 H 2.187644 3.499104 3.921898 3.441055 2.129633 13 H 2.156067 2.805333 4.250922 4.940307 4.609902 14 H 2.805333 2.156067 3.455481 4.609902 4.940307 15 S 2.977528 2.977527 4.060266 4.849582 4.849583 16 O 3.936044 3.936042 5.177010 6.090185 6.090186 17 O 3.385719 3.385721 4.035354 4.573984 4.573982 18 H 2.135620 3.490241 4.661290 4.869519 4.030763 19 H 3.490242 2.135620 2.687979 4.030763 4.869519 6 7 8 9 10 6 C 0.000000 7 C 2.438031 0.000000 8 C 3.785056 2.960311 0.000000 9 H 3.921898 4.664797 2.631234 0.000000 10 H 3.393730 5.306741 4.569676 2.492363 0.000000 11 H 2.134045 4.569676 5.306741 4.305408 2.459053 12 H 1.090426 2.631234 4.664797 5.011955 4.305408 13 H 3.455481 1.081912 2.752994 4.961116 6.024649 14 H 4.250922 2.752994 1.081912 3.709833 5.565345 15 S 4.060268 2.801848 2.801847 4.536551 5.796832 16 O 5.177012 3.362630 3.362627 5.554960 7.063732 17 O 4.035350 3.580015 3.580020 4.513399 5.383498 18 H 2.687979 1.081830 4.041228 5.613850 5.927915 19 H 4.661290 4.041228 1.081830 2.417993 4.748282 11 12 13 14 15 11 H 0.000000 12 H 2.492363 0.000000 13 H 5.565345 3.709833 0.000000 14 H 6.024649 4.961116 2.164787 0.000000 15 S 5.796833 4.536553 2.673763 2.673762 0.000000 16 O 7.063734 5.554964 2.789539 2.789537 1.407702 17 O 5.383496 4.513393 3.798967 3.798971 1.404683 18 H 4.748283 2.417993 1.795272 3.782844 3.462467 19 H 5.927915 5.613850 3.782844 1.795272 3.462465 16 17 18 19 16 O 0.000000 17 O 2.648361 0.000000 18 H 3.932692 4.104574 0.000000 19 H 3.932687 4.104581 5.121478 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831120 0.6602544 0.6332890 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7456852100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.742890676867E-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 -0.000675493 0.000024934 -0.000976704 2 6 -0.000675496 -0.000024943 -0.000976707 3 6 -0.000269753 -0.000006247 -0.000204535 4 6 0.000096292 -0.000006877 0.000505926 5 6 0.000096293 0.000006880 0.000505923 6 6 -0.000269748 0.000006244 -0.000204537 7 6 -0.001389198 -0.000106958 -0.002328708 8 6 -0.001389209 0.000106944 -0.002328718 9 1 -0.000019574 0.000000040 -0.000015044 10 1 0.000038399 0.000001829 0.000092979 11 1 0.000038399 -0.000001829 0.000092978 12 1 -0.000019573 -0.000000040 -0.000015045 13 1 -0.000107913 -0.000044582 -0.000153135 14 1 -0.000107914 0.000044581 -0.000153136 15 16 0.002875348 0.000000006 0.004054825 16 8 0.000535517 0.000000012 0.000717020 17 8 0.001536988 0.000000006 0.001981144 18 1 -0.000146682 -0.000022699 -0.000297262 19 1 -0.000146684 0.000022698 -0.000297264 ------------------------------------------------------------------- Cartesian Forces: Max 0.004054825 RMS 0.000940547 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 = 0.003157068 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.90802 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719605 0.744073 -0.715892 2 6 0 -0.719604 -0.744074 -0.715891 3 6 0 -1.863674 -1.415918 -0.076507 4 6 0 -2.894684 -0.728854 0.451662 5 6 0 -2.894685 0.728851 0.451660 6 6 0 -1.863676 1.415916 -0.076509 7 6 0 0.271940 1.479422 -1.251502 8 6 0 0.271941 -1.479423 -1.251500 9 1 0 -1.841156 -2.506036 -0.065134 10 1 0 -3.749939 -1.229483 0.903987 11 1 0 -3.749940 1.229480 0.903985 12 1 0 -1.841159 2.506033 -0.065138 13 1 0 1.101584 1.078675 -1.818486 14 1 0 1.101585 -1.078677 -1.818485 15 16 0 1.905225 0.000000 0.515702 16 8 0 3.118696 -0.000002 -0.196955 17 8 0 1.413746 0.000008 1.831212 18 1 0 0.289647 2.560183 -1.210279 19 1 0 0.289650 -2.560184 -1.210275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488147 0.000000 3 C 2.526513 1.472781 0.000000 4 C 2.874658 2.468680 1.346848 0.000000 5 C 2.468680 2.874658 2.437618 1.457705 0.000000 6 C 1.472781 2.526513 2.831835 2.437618 1.346848 7 C 1.345651 2.492784 3.784766 4.219568 3.673095 8 C 2.492784 1.345651 2.438339 3.673095 4.219568 9 H 3.499224 2.187663 1.090409 2.129642 3.441147 10 H 3.962557 3.470238 2.134038 1.089353 2.184292 11 H 3.470238 3.962556 3.393744 2.184292 1.089353 12 H 2.187663 3.499224 3.922033 3.441147 2.129642 13 H 2.155088 2.802652 4.248558 4.938714 4.609350 14 H 2.802652 2.155088 3.455573 4.609350 4.938714 15 S 2.993360 2.993359 4.069416 4.855354 4.855354 16 O 3.944046 3.944045 5.181057 6.092017 6.092018 17 O 3.404784 3.404786 4.047928 4.582244 4.582243 18 H 2.135712 3.490147 4.661718 4.870295 4.031847 19 H 3.490147 2.135712 2.689160 4.031847 4.870295 6 7 8 9 10 6 C 0.000000 7 C 2.438339 0.000000 8 C 3.784766 2.958845 0.000000 9 H 3.922033 4.664388 2.631839 0.000000 10 H 3.393744 5.306581 4.569914 2.492435 0.000000 11 H 2.134038 4.569914 5.306581 4.305430 2.458964 12 H 1.090409 2.631839 4.664388 5.012069 4.305430 13 H 3.455573 1.081841 2.748390 4.958237 6.023017 14 H 4.248558 2.748390 1.081841 3.710973 5.565239 15 S 4.069417 2.824769 2.824768 4.544553 5.800283 16 O 5.181059 3.377098 3.377095 5.558572 7.064124 17 O 4.047924 3.604928 3.604933 4.524463 5.388416 18 H 2.689160 1.081692 4.039855 5.614112 5.928739 19 H 4.661718 4.039855 1.081692 2.419631 4.749647 11 12 13 14 15 11 H 0.000000 12 H 2.492435 0.000000 13 H 5.565239 3.710973 0.000000 14 H 6.023017 4.958237 2.157352 0.000000 15 S 5.800283 4.544554 2.694032 2.694032 0.000000 16 O 7.064125 5.558575 2.803863 2.803861 1.407264 17 O 5.388414 4.524457 3.818542 3.818545 1.404321 18 H 4.749647 2.419631 1.795556 3.777626 3.484772 19 H 5.928739 5.614112 3.777626 1.795556 3.484770 16 17 18 19 16 O 0.000000 17 O 2.649588 0.000000 18 H 3.947770 4.131435 0.000000 19 H 3.947766 4.131442 5.120367 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708674 0.6571824 0.6321099 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4368887486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.783655214320E-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 -0.000661745 0.000019699 -0.000957361 2 6 -0.000661749 -0.000019707 -0.000957364 3 6 -0.000270003 -0.000005276 -0.000233190 4 6 0.000115623 -0.000007655 0.000497555 5 6 0.000115624 0.000007658 0.000497553 6 6 -0.000269999 0.000005274 -0.000233190 7 6 -0.001241805 -0.000121390 -0.002081908 8 6 -0.001241814 0.000121378 -0.002081917 9 1 -0.000021457 -0.000000034 -0.000021275 10 1 0.000040749 0.000001979 0.000091344 11 1 0.000040749 -0.000001979 0.000091343 12 1 -0.000021456 0.000000033 -0.000021276 13 1 -0.000100218 -0.000041102 -0.000144522 14 1 -0.000100219 0.000041101 -0.000144522 15 16 0.002467857 0.000000003 0.003607017 16 8 0.000502389 0.000000012 0.000737184 17 8 0.001557471 0.000000007 0.001866559 18 1 -0.000124999 -0.000021242 -0.000256015 19 1 -0.000125000 0.000021241 -0.000256016 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607017 RMS 0.000851474 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 = 0.002901560 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 = 4.15227 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724232 0.744116 -0.722553 2 6 0 -0.724231 -0.744117 -0.722552 3 6 0 -1.865572 -1.416002 -0.078232 4 6 0 -2.893838 -0.728892 0.455153 5 6 0 -2.893839 0.728889 0.455152 6 6 0 -1.865574 1.416000 -0.078234 7 6 0 0.263662 1.478583 -1.265525 8 6 0 0.263663 -1.478584 -1.265523 9 1 0 -1.843042 -2.506106 -0.067137 10 1 0 -3.746836 -1.229440 0.911792 11 1 0 -3.746838 1.229437 0.911790 12 1 0 -1.843045 2.506104 -0.067141 13 1 0 1.093720 1.075032 -1.829798 14 1 0 1.093720 -1.075034 -1.829797 15 16 0 1.911279 0.000000 0.524756 16 8 0 3.121307 -0.000002 -0.193046 17 8 0 1.422030 0.000008 1.840808 18 1 0 0.280001 2.559448 -1.230297 19 1 0 0.280004 -2.559450 -1.230294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488233 0.000000 3 C 2.526641 1.472832 0.000000 4 C 2.874706 2.468687 1.346830 0.000000 5 C 2.468687 2.874706 2.437702 1.457781 0.000000 6 C 1.472832 2.526641 2.832003 2.437702 1.346830 7 C 1.345435 2.492217 3.784432 4.219417 3.673225 8 C 2.492217 1.345435 2.438692 3.673225 4.219417 9 H 3.499321 2.187672 1.090393 2.129660 3.441243 10 H 3.962592 3.470268 2.134036 1.089345 2.184302 11 H 3.470268 3.962592 3.393767 2.184302 1.089345 12 H 2.187672 3.499321 3.922187 3.441243 2.129660 13 H 2.154169 2.800044 4.246250 4.937181 4.608843 14 H 2.800044 2.154169 3.455669 4.608843 4.937181 15 S 3.009220 3.009219 4.078389 4.860584 4.860584 16 O 3.952501 3.952500 5.185287 6.093720 6.093721 17 O 3.425048 3.425051 4.061543 4.591084 4.591083 18 H 2.135819 3.489962 4.662075 4.871055 4.032982 19 H 3.489962 2.135819 2.690393 4.032982 4.871055 6 7 8 9 10 6 C 0.000000 7 C 2.438692 0.000000 8 C 3.784432 2.957167 0.000000 9 H 3.922187 4.663912 2.632515 0.000000 10 H 3.393767 5.306429 4.570217 2.492511 0.000000 11 H 2.134036 4.570217 5.306429 4.305464 2.458877 12 H 1.090393 2.632515 4.663912 5.012210 4.305464 13 H 3.455669 1.081782 2.743785 4.955411 6.021452 14 H 4.246250 2.743785 1.081782 3.712076 5.565172 15 S 4.078390 2.847096 2.847095 4.552563 5.803067 16 O 5.185289 3.391543 3.391540 5.562479 7.064247 17 O 4.061539 3.630056 3.630061 4.536690 5.393681 18 H 2.690393 1.081563 4.038219 5.614276 5.929556 19 H 4.662075 4.038219 1.081563 2.421384 4.751094 11 12 13 14 15 11 H 0.000000 12 H 2.492511 0.000000 13 H 5.565172 3.712076 0.000000 14 H 6.021452 4.955411 2.150066 0.000000 15 S 5.803067 4.552564 2.714410 2.714409 0.000000 16 O 7.064248 5.562483 2.818824 2.818822 1.406915 17 O 5.393678 4.536684 3.838855 3.838859 1.404050 18 H 4.751094 2.421384 1.795837 3.772400 3.506002 19 H 5.929556 5.614276 3.772399 1.795837 3.506000 16 17 18 19 16 O 0.000000 17 O 2.650302 0.000000 18 H 3.962284 4.157721 0.000000 19 H 3.962280 4.157729 5.118898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587273 0.6541091 0.6309298 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1278240056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.820848012916E-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 -0.000639791 0.000015684 -0.000927694 2 6 -0.000639794 -0.000015691 -0.000927696 3 6 -0.000268074 -0.000003096 -0.000254091 4 6 0.000130865 -0.000008565 0.000482739 5 6 0.000130866 0.000008568 0.000482738 6 6 -0.000268070 0.000003094 -0.000254092 7 6 -0.001114861 -0.000119498 -0.001862003 8 6 -0.001114869 0.000119487 -0.001862010 9 1 -0.000022989 0.000000048 -0.000026214 10 1 0.000042435 0.000002111 0.000088491 11 1 0.000042435 -0.000002110 0.000088491 12 1 -0.000022988 -0.000000048 -0.000026214 13 1 -0.000092594 -0.000036264 -0.000135180 14 1 -0.000092595 0.000036263 -0.000135180 15 16 0.002121138 0.000000000 0.003217399 16 8 0.000468958 0.000000012 0.000738721 17 8 0.001555846 0.000000007 0.001753688 18 1 -0.000107958 -0.000018784 -0.000220946 19 1 -0.000107959 0.000018783 -0.000220947 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217399 RMS 0.000773175 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 = 0.002746148 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.39654 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729082 0.744147 -0.729581 2 6 0 -0.729081 -0.744149 -0.729580 3 6 0 -1.867600 -1.416087 -0.080260 4 6 0 -2.892831 -0.728926 0.458840 5 6 0 -2.892832 0.728923 0.458839 6 6 0 -1.867602 1.416085 -0.080262 7 6 0 0.255515 1.477720 -1.279248 8 6 0 0.255516 -1.477721 -1.279246 9 1 0 -1.845207 -2.506184 -0.069722 10 1 0 -3.743400 -1.229399 0.920055 11 1 0 -3.743401 1.229396 0.920053 12 1 0 -1.845210 2.506182 -0.069726 13 1 0 1.085749 1.071585 -1.841308 14 1 0 1.085750 -1.071586 -1.841307 15 16 0 1.916981 0.000000 0.533597 16 8 0 3.123956 -0.000002 -0.188806 17 8 0 1.431017 0.000008 1.850661 18 1 0 0.270818 2.558638 -1.249225 19 1 0 0.270821 -2.558639 -1.249222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488297 0.000000 3 C 2.526748 1.472869 0.000000 4 C 2.874735 2.468681 1.346818 0.000000 5 C 2.468681 2.874734 2.437785 1.457849 0.000000 6 C 1.472869 2.526748 2.832171 2.437785 1.346818 7 C 1.345248 2.491639 3.784086 4.219279 3.673381 8 C 2.491639 1.345248 2.439055 3.673381 4.219279 9 H 3.499401 2.187674 1.090378 2.129681 3.441339 10 H 3.962612 3.470285 2.134035 1.089339 2.184310 11 H 3.470285 3.962612 3.393794 2.184310 1.089339 12 H 2.187674 3.499401 3.922347 3.441339 2.129681 13 H 2.153314 2.797577 4.244063 4.935749 4.608383 14 H 2.797577 2.153314 3.455755 4.608383 4.935749 15 S 3.025066 3.025065 4.087196 4.865307 4.865307 16 O 3.961326 3.961324 5.189674 6.095285 6.095286 17 O 3.446364 3.446366 4.076108 4.600453 4.600451 18 H 2.135932 3.489732 4.662376 4.871780 4.034107 19 H 3.489733 2.135932 2.691606 4.034107 4.871780 6 7 8 9 10 6 C 0.000000 7 C 2.439055 0.000000 8 C 3.784086 2.955441 0.000000 9 H 3.922347 4.663419 2.633196 0.000000 10 H 3.393794 5.306293 4.570549 2.492584 0.000000 11 H 2.134035 4.570549 5.306292 4.305503 2.458795 12 H 1.090378 2.633196 4.663419 5.012367 4.305503 13 H 3.455755 1.081733 2.739373 4.952722 6.019994 14 H 4.244063 2.739373 1.081733 3.713097 5.565133 15 S 4.087198 2.868890 2.868889 4.560593 5.805229 16 O 5.189676 3.405978 3.405975 5.566661 7.064104 17 O 4.076104 3.655375 3.655380 4.550002 5.399265 18 H 2.691606 1.081443 4.036500 5.614376 5.930341 19 H 4.662376 4.036500 1.081443 2.423127 4.752537 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.565133 3.713097 0.000000 14 H 6.019994 4.952722 2.143171 0.000000 15 S 5.805230 4.560595 2.734852 2.734852 0.000000 16 O 7.064106 5.566664 2.834317 2.834315 1.406647 17 O 5.399262 4.549995 3.859809 3.859813 1.403859 18 H 4.752537 2.423127 1.796107 3.767387 3.526320 19 H 5.930341 5.614376 3.767387 1.796107 3.526319 16 17 18 19 16 O 0.000000 17 O 2.650560 0.000000 18 H 3.976371 4.183532 0.000000 19 H 3.976366 4.183540 5.117277 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7466900 0.6510429 0.6297451 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8186338022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.854869990729E-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 -0.000612286 0.000012607 -0.000889956 2 6 -0.000612290 -0.000012614 -0.000889958 3 6 -0.000263731 -0.000000318 -0.000266711 4 6 0.000141541 -0.000009503 0.000461947 5 6 0.000141541 0.000009506 0.000461946 6 6 -0.000263728 0.000000316 -0.000266710 7 6 -0.001005783 -0.000108653 -0.001668297 8 6 -0.001005789 0.000108644 -0.001668302 9 1 -0.000024029 0.000000249 -0.000029682 10 1 0.000043381 0.000002219 0.000084561 11 1 0.000043381 -0.000002219 0.000084561 12 1 -0.000024029 -0.000000249 -0.000029683 13 1 -0.000085369 -0.000030980 -0.000125833 14 1 -0.000085369 0.000030979 -0.000125834 15 16 0.001831346 -0.000000003 0.002882852 16 8 0.000434829 0.000000013 0.000724266 17 8 0.001535410 0.000000007 0.001643660 18 1 -0.000094512 -0.000015969 -0.000191414 19 1 -0.000094513 0.000015969 -0.000191415 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882852 RMS 0.000704547 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 = 0.002712915 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.64081 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734108 0.744171 -0.736909 2 6 0 -0.734107 -0.744173 -0.736908 3 6 0 -1.869742 -1.416167 -0.082555 4 6 0 -2.891680 -0.728955 0.462673 5 6 0 -2.891681 0.728953 0.462672 6 6 0 -1.869743 1.416165 -0.082558 7 6 0 0.247476 1.476889 -1.292673 8 6 0 0.247477 -1.476891 -1.292671 9 1 0 -1.847627 -2.506265 -0.072822 10 1 0 -3.739672 -1.229362 0.928668 11 1 0 -3.739674 1.229359 0.928666 12 1 0 -1.847630 2.506263 -0.072827 13 1 0 1.077705 1.068406 -1.852954 14 1 0 1.077706 -1.068408 -1.852953 15 16 0 1.922373 0.000000 0.542251 16 8 0 3.126618 -0.000002 -0.184314 17 8 0 1.440630 0.000008 1.860736 18 1 0 0.261984 2.557823 -1.267156 19 1 0 0.261986 -2.557825 -1.267153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488344 0.000000 3 C 2.526837 1.472895 0.000000 4 C 2.874755 2.468673 1.346808 0.000000 5 C 2.468673 2.874755 2.437862 1.457908 0.000000 6 C 1.472895 2.526837 2.832331 2.437862 1.346808 7 C 1.345086 2.491083 3.783750 4.219157 3.673547 8 C 2.491083 1.345086 2.439402 3.673547 4.219157 9 H 3.499467 2.187670 1.090366 2.129702 3.441429 10 H 3.962625 3.470299 2.134036 1.089334 2.184317 11 H 3.470299 3.962625 3.393821 2.184317 1.089334 12 H 2.187670 3.499467 3.922504 3.441429 2.129702 13 H 2.152522 2.795294 4.242035 4.934436 4.607969 14 H 2.795294 2.152522 3.455820 4.607969 4.934436 15 S 3.040876 3.040876 4.095857 4.869580 4.869581 16 O 3.970435 3.970434 5.194178 6.096710 6.096711 17 O 3.468576 3.468579 4.091514 4.610301 4.610299 18 H 2.136047 3.489490 4.662631 4.872455 4.035179 19 H 3.489490 2.136047 2.692753 4.035179 4.872455 6 7 8 9 10 6 C 0.000000 7 C 2.439402 0.000000 8 C 3.783750 2.953780 0.000000 9 H 3.922504 4.662939 2.633838 0.000000 10 H 3.393821 5.306176 4.570884 2.492649 0.000000 11 H 2.134036 4.570884 5.306176 4.305544 2.458722 12 H 1.090366 2.633838 4.662939 5.012527 4.305544 13 H 3.455820 1.081690 2.735275 4.950223 6.018661 14 H 4.242035 2.735275 1.081690 3.714010 5.565111 15 S 4.095858 2.890229 2.890228 4.568651 5.806841 16 O 5.194180 3.420398 3.420396 5.571076 7.063710 17 O 4.091510 3.680866 3.680872 4.564283 5.405149 18 H 2.692753 1.081333 4.034821 5.614435 5.931077 19 H 4.662631 4.034821 1.081333 2.424778 4.753916 11 12 13 14 15 11 H 0.000000 12 H 2.492649 0.000000 13 H 5.565111 3.714010 0.000000 14 H 6.018661 4.950223 2.136814 0.000000 15 S 5.806842 4.568653 2.755351 2.755351 0.000000 16 O 7.063711 5.571080 2.850246 2.850244 1.406450 17 O 5.405146 4.564277 3.881325 3.881329 1.403737 18 H 4.753916 2.424778 1.796364 3.762727 3.545886 19 H 5.931077 5.614435 3.762727 1.796364 3.545884 16 17 18 19 16 O 0.000000 17 O 2.650431 0.000000 18 H 3.990131 4.208959 0.000000 19 H 3.990127 4.208967 5.115648 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347585 0.6479890 0.6285529 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5095360684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.886072580096E-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 -0.000581391 0.000010275 -0.000846376 2 6 -0.000581393 -0.000010281 -0.000846377 3 6 -0.000256976 0.000002555 -0.000271384 4 6 0.000147568 -0.000010381 0.000436096 5 6 0.000147570 0.000010383 0.000436096 6 6 -0.000256973 -0.000002557 -0.000271384 7 6 -0.000912077 -0.000094120 -0.001499140 8 6 -0.000912083 0.000094111 -0.001499145 9 1 -0.000024518 0.000000520 -0.000031681 10 1 0.000043567 0.000002303 0.000079757 11 1 0.000043568 -0.000002302 0.000079757 12 1 -0.000024517 -0.000000520 -0.000031681 13 1 -0.000078753 -0.000025872 -0.000116936 14 1 -0.000078753 0.000025871 -0.000116936 15 16 0.001593092 -0.000000004 0.002598523 16 8 0.000399937 0.000000012 0.000696727 17 8 0.001499705 0.000000008 0.001537533 18 1 -0.000083786 -0.000013220 -0.000166724 19 1 -0.000083787 0.000013219 -0.000166724 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598523 RMS 0.000644387 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 = 0.002804545 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.88509 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739269 0.744189 -0.744468 2 6 0 -0.739268 -0.744191 -0.744467 3 6 0 -1.871978 -1.416240 -0.085074 4 6 0 -2.890411 -0.728981 0.466595 5 6 0 -2.890412 0.728979 0.466594 6 6 0 -1.871979 1.416237 -0.085077 7 6 0 0.239522 1.476122 -1.305819 8 6 0 0.239524 -1.476123 -1.305817 9 1 0 -1.850264 -2.506343 -0.076348 10 1 0 -3.735706 -1.229329 0.937517 11 1 0 -3.735708 1.229327 0.937515 12 1 0 -1.850267 2.506341 -0.076352 13 1 0 1.069602 1.065527 -1.864703 14 1 0 1.069602 -1.065528 -1.864702 15 16 0 1.927505 0.000000 0.550754 16 8 0 3.129264 -0.000002 -0.179650 17 8 0 1.450790 0.000008 1.870997 18 1 0 0.253405 2.557048 -1.284202 19 1 0 0.253407 -2.557050 -1.284199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488381 0.000000 3 C 2.526911 1.472915 0.000000 4 C 2.874772 2.468667 1.346800 0.000000 5 C 2.468667 2.874772 2.437931 1.457960 0.000000 6 C 1.472915 2.526911 2.832477 2.437931 1.346800 7 C 1.344943 2.490569 3.783438 4.219053 3.673711 8 C 2.490569 1.344943 2.439721 3.673711 4.219053 9 H 3.499522 2.187664 1.090355 2.129720 3.441511 10 H 3.962636 3.470313 2.134037 1.089330 2.184322 11 H 3.470313 3.962636 3.393847 2.184322 1.089330 12 H 2.187664 3.499522 3.922650 3.441511 2.129720 13 H 2.151790 2.793209 4.240180 4.933245 4.607593 14 H 2.793209 2.151790 3.455860 4.607593 4.933245 15 S 3.056648 3.056648 4.104397 4.873480 4.873480 16 O 3.979747 3.979746 5.198759 6.097994 6.097995 17 O 3.491535 3.491538 4.107646 4.620584 4.620582 18 H 2.136158 3.489254 4.662850 4.873074 4.036174 19 H 3.489254 2.136158 2.693809 4.036174 4.873074 6 7 8 9 10 6 C 0.000000 7 C 2.439721 0.000000 8 C 3.783438 2.952245 0.000000 9 H 3.922650 4.662492 2.634418 0.000000 10 H 3.393847 5.306078 4.571204 2.492705 0.000000 11 H 2.134037 4.571204 5.306078 4.305583 2.458656 12 H 1.090355 2.634418 4.662492 5.012684 4.305583 13 H 3.455860 1.081652 2.731550 4.947937 6.017457 14 H 4.240180 2.731550 1.081652 3.714805 5.565093 15 S 4.104398 2.911199 2.911199 4.576740 5.807994 16 O 5.198761 3.434793 3.434791 5.575672 7.063082 17 O 4.107642 3.706513 3.706519 4.579400 5.411321 18 H 2.693809 1.081232 4.033253 5.614469 5.931753 19 H 4.662850 4.033253 1.081232 2.426295 4.755196 11 12 13 14 15 11 H 0.000000 12 H 2.492705 0.000000 13 H 5.565093 3.714805 0.000000 14 H 6.017457 4.947937 2.131055 0.000000 15 S 5.807995 4.576742 2.775928 2.775928 0.000000 16 O 7.063084 5.575675 2.866524 2.866523 1.406313 17 O 5.411319 4.579394 3.903343 3.903347 1.403673 18 H 4.755196 2.426295 1.796607 3.758486 3.564852 19 H 5.931753 5.614469 3.758486 1.796607 3.564850 16 17 18 19 16 O 0.000000 17 O 2.649987 0.000000 18 H 4.003636 4.234083 0.000000 19 H 4.003633 4.234091 5.114098 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229384 0.6449498 0.6273503 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2007605952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.914760301646E-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 -0.000548779 0.000008538 -0.000799018 2 6 -0.000548781 -0.000008544 -0.000799020 3 6 -0.000248003 0.000005181 -0.000269140 4 6 0.000149199 -0.000011101 0.000406411 5 6 0.000149200 0.000011103 0.000406411 6 6 -0.000248000 -0.000005183 -0.000269139 7 6 -0.000831485 -0.000079162 -0.001352267 8 6 -0.000831490 0.000079154 -0.001352271 9 1 -0.000024463 0.000000809 -0.000032356 10 1 0.000043030 0.000002358 0.000074323 11 1 0.000043030 -0.000002357 0.000074323 12 1 -0.000024463 -0.000000809 -0.000032356 13 1 -0.000072841 -0.000021293 -0.000108734 14 1 -0.000072841 0.000021292 -0.000108734 15 16 0.001400044 -0.000000007 0.002358549 16 8 0.000364543 0.000000013 0.000659103 17 8 0.001452321 0.000000009 0.001436274 18 1 -0.000075110 -0.000010766 -0.000146179 19 1 -0.000075111 0.000010765 -0.000146180 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358549 RMS 0.000591529 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 = 0.002996562 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.12938 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744532 0.744203 -0.752194 2 6 0 -0.744531 -0.744205 -0.752193 3 6 0 -1.874287 -1.416304 -0.087768 4 6 0 -2.889052 -0.729004 0.470550 5 6 0 -2.889053 0.729001 0.470549 6 6 0 -1.874289 1.416302 -0.087770 7 6 0 0.231630 1.475431 -1.318717 8 6 0 0.231631 -1.475433 -1.318715 9 1 0 -1.853074 -2.506416 -0.080195 10 1 0 -3.731560 -1.229301 0.946487 11 1 0 -3.731562 1.229298 0.946485 12 1 0 -1.853078 2.506414 -0.080199 13 1 0 1.061435 1.062946 -1.876547 14 1 0 1.061436 -1.062948 -1.876547 15 16 0 1.932433 0.000000 0.559148 16 8 0 3.131867 -0.000002 -0.174898 17 8 0 1.461421 0.000008 1.881416 18 1 0 0.245009 2.556334 -1.300481 19 1 0 0.245011 -2.556336 -1.300478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488408 0.000000 3 C 2.526974 1.472931 0.000000 4 C 2.874789 2.468664 1.346792 0.000000 5 C 2.468664 2.874789 2.437992 1.458006 0.000000 6 C 1.472931 2.526974 2.832606 2.437992 1.346792 7 C 1.344818 2.490106 3.783154 4.218965 3.673866 8 C 2.490106 1.344818 2.440004 3.673866 4.218965 9 H 3.499568 2.187656 1.090345 2.129733 3.441584 10 H 3.962647 3.470328 2.134038 1.089326 2.184327 11 H 3.470328 3.962647 3.393871 2.184327 1.089326 12 H 2.187656 3.499568 3.922783 3.441584 2.129733 13 H 2.151113 2.791323 4.238499 4.932170 4.607248 14 H 2.791323 2.151113 3.455873 4.607248 4.932170 15 S 3.072393 3.072392 4.112850 4.877091 4.877092 16 O 3.989183 3.989182 5.203372 6.099140 6.099141 17 O 3.515104 3.515106 4.124387 4.631265 4.631263 18 H 2.136265 3.489035 4.663040 4.873637 4.037082 19 H 3.489035 2.136265 2.694766 4.037082 4.873637 6 7 8 9 10 6 C 0.000000 7 C 2.440004 0.000000 8 C 3.783154 2.950865 0.000000 9 H 3.922783 4.662085 2.634930 0.000000 10 H 3.393871 5.305996 4.571499 2.492751 0.000000 11 H 2.134038 4.571499 5.305996 4.305618 2.458598 12 H 1.090345 2.634930 4.662085 5.012830 4.305618 13 H 3.455873 1.081617 2.728208 4.945867 6.016371 14 H 4.238499 2.728208 1.081617 3.715488 5.565070 15 S 4.112851 2.931895 2.931894 4.584861 5.808790 16 O 5.203374 3.449145 3.449142 5.580387 7.062246 17 O 4.124383 3.732306 3.732311 4.595211 5.417780 18 H 2.694766 1.081139 4.031831 5.614489 5.932368 19 H 4.663040 4.031831 1.081139 2.427662 4.756363 11 12 13 14 15 11 H 0.000000 12 H 2.492751 0.000000 13 H 5.565070 3.715488 0.000000 14 H 6.016371 4.945867 2.125894 0.000000 15 S 5.808790 4.584863 2.796624 2.796623 0.000000 16 O 7.062247 5.580390 2.883081 2.883079 1.406223 17 O 5.417778 4.595204 3.925827 3.925831 1.403654 18 H 4.756363 2.427662 1.796834 3.754678 3.583359 19 H 5.932368 5.614489 3.754678 1.796834 3.583358 16 17 18 19 16 O 0.000000 17 O 2.649305 0.000000 18 H 4.016932 4.258982 0.000000 19 H 4.016928 4.258990 5.112670 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112351 0.6419251 0.6261346 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8924998666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.941196880996E-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 -0.000515696 0.000007277 -0.000749747 2 6 -0.000515697 -0.000007282 -0.000749747 3 6 -0.000237183 0.000007367 -0.000261401 4 6 0.000146945 -0.000011594 0.000374249 5 6 0.000146947 0.000011595 0.000374249 6 6 -0.000237180 -0.000007369 -0.000261401 7 6 -0.000762032 -0.000065493 -0.001225100 8 6 -0.000762037 0.000065486 -0.001225104 9 1 -0.000023927 0.000001074 -0.000031944 10 1 0.000041853 0.000002381 0.000068513 11 1 0.000041853 -0.000002381 0.000068513 12 1 -0.000023926 -0.000001074 -0.000031944 13 1 -0.000067650 -0.000017379 -0.000101319 14 1 -0.000067650 0.000017378 -0.000101319 15 16 0.001245466 -0.000000009 0.002156642 16 8 0.000329125 0.000000013 0.000614390 17 8 0.001396772 0.000000010 0.001340700 18 1 -0.000067992 -0.000008696 -0.000129114 19 1 -0.000067992 0.000008696 -0.000129115 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156642 RMS 0.000544936 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 = 0.003247774 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.37367 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749869 0.744214 -0.760030 2 6 0 -0.749868 -0.744216 -0.760029 3 6 0 -1.876650 -1.416359 -0.090587 4 6 0 -2.887635 -0.729024 0.474486 5 6 0 -2.887636 0.729021 0.474485 6 6 0 -1.876651 1.416357 -0.090589 7 6 0 0.223776 1.474821 -1.331400 8 6 0 0.223777 -1.474823 -1.331399 9 1 0 -1.856010 -2.506483 -0.084259 10 1 0 -3.727294 -1.229275 0.955470 11 1 0 -3.727296 1.229272 0.955468 12 1 0 -1.856013 2.506480 -0.084263 13 1 0 1.053192 1.060647 -1.888494 14 1 0 1.053193 -1.060648 -1.888494 15 16 0 1.937217 0.000000 0.567478 16 8 0 3.134398 -0.000001 -0.170133 17 8 0 1.472452 0.000008 1.891969 18 1 0 0.236736 2.555689 -1.316111 19 1 0 0.236739 -2.555691 -1.316108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488430 0.000000 3 C 2.527027 1.472945 0.000000 4 C 2.874805 2.468665 1.346785 0.000000 5 C 2.468665 2.874805 2.438044 1.458045 0.000000 6 C 1.472945 2.527027 2.832717 2.438044 1.346785 7 C 1.344706 2.489693 3.782899 4.218890 3.674006 8 C 2.489693 1.344706 2.440251 3.674006 4.218890 9 H 3.499606 2.187647 1.090337 2.129743 3.441647 10 H 3.962658 3.470344 2.134038 1.089323 2.184330 11 H 3.470344 3.962658 3.393890 2.184330 1.089323 12 H 2.187647 3.499606 3.922899 3.441647 2.129743 13 H 2.150486 2.789622 4.236981 4.931198 4.606926 14 H 2.789622 2.150486 3.455861 4.606926 4.931198 15 S 3.088132 3.088131 4.121250 4.880504 4.880504 16 O 3.998670 3.998669 5.207975 6.100155 6.100156 17 O 3.539160 3.539163 4.141632 4.642317 4.642315 18 H 2.136366 3.488838 4.663205 4.874144 4.037902 19 H 3.488838 2.136366 2.695624 4.037902 4.874144 6 7 8 9 10 6 C 0.000000 7 C 2.440251 0.000000 8 C 3.782899 2.949644 0.000000 9 H 3.922899 4.661721 2.635373 0.000000 10 H 3.393890 5.305927 4.571764 2.492789 0.000000 11 H 2.134038 4.571764 5.305927 4.305648 2.458548 12 H 1.090337 2.635373 4.661721 5.012963 4.305648 13 H 3.455861 1.081585 2.725232 4.944000 6.015391 14 H 4.236981 2.725232 1.081585 3.716068 5.565035 15 S 4.121251 2.952408 2.952407 4.593015 5.809332 16 O 5.207976 3.463433 3.463431 5.585158 7.061226 17 O 4.141627 3.758241 3.758247 4.611576 5.424531 18 H 2.695624 1.081054 4.030562 5.614502 5.932923 19 H 4.663205 4.030562 1.081054 2.428883 4.757415 11 12 13 14 15 11 H 0.000000 12 H 2.492789 0.000000 13 H 5.565035 3.716068 0.000000 14 H 6.015391 4.944000 2.121295 0.000000 15 S 5.809333 4.593016 2.817493 2.817493 0.000000 16 O 7.061227 5.585161 2.899855 2.899854 1.406169 17 O 5.424528 4.611570 3.948752 3.948756 1.403668 18 H 4.757415 2.428883 1.797046 3.751282 3.601540 19 H 5.932923 5.614502 3.751282 1.797046 3.601538 16 17 18 19 16 O 0.000000 17 O 2.648458 0.000000 18 H 4.030045 4.283723 0.000000 19 H 4.030042 4.283731 5.111380 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996531 0.6389130 0.6249032 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5848873304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.965612989404E-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 -0.000483060 0.000006393 -0.000700174 2 6 -0.000483063 -0.000006398 -0.000700178 3 6 -0.000225023 0.000009045 -0.000249752 4 6 0.000141509 -0.000011829 0.000340964 5 6 0.000141509 0.000011831 0.000340963 6 6 -0.000225020 -0.000009047 -0.000249751 7 6 -0.000702020 -0.000053793 -0.001115021 8 6 -0.000702023 0.000053787 -0.001115022 9 1 -0.000023003 0.000001285 -0.000030714 10 1 0.000040150 0.000002373 0.000062566 11 1 0.000040150 -0.000002373 0.000062565 12 1 -0.000023003 -0.000001285 -0.000030714 13 1 -0.000063136 -0.000014131 -0.000094686 14 1 -0.000063137 0.000014130 -0.000094686 15 16 0.001122685 0.000000006 0.001986605 16 8 0.000294282 0.000000002 0.000565448 17 8 0.001336352 0.000000005 0.001251424 18 1 -0.000062074 -0.000007013 -0.000114920 19 1 -0.000062075 0.000007013 -0.000114920 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986605 RMS 0.000503742 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 = 0.003516577 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.61797 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755256 0.744222 -0.767926 2 6 0 -0.755256 -0.744224 -0.767925 3 6 0 -1.879047 -1.416407 -0.093487 4 6 0 -2.886189 -0.729041 0.478355 5 6 0 -2.886190 0.729039 0.478354 6 6 0 -1.879049 1.416404 -0.093489 7 6 0 0.215939 1.474286 -1.343904 8 6 0 0.215940 -1.474288 -1.343903 9 1 0 -1.859025 -2.506541 -0.088443 10 1 0 -3.722965 -1.229253 0.964370 11 1 0 -3.722967 1.229250 0.964368 12 1 0 -1.859028 2.506538 -0.088447 13 1 0 1.044855 1.058602 -1.900559 14 1 0 1.044855 -1.058603 -1.900559 15 16 0 1.941910 0.000000 0.575785 16 8 0 3.136834 -0.000002 -0.165423 17 8 0 1.483824 0.000008 1.902639 18 1 0 0.228541 2.555113 -1.331201 19 1 0 0.228544 -2.555115 -1.331198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488446 0.000000 3 C 2.527072 1.472958 0.000000 4 C 2.874821 2.468668 1.346777 0.000000 5 C 2.468668 2.874821 2.438088 1.458080 0.000000 6 C 1.472958 2.527072 2.832811 2.438088 1.346777 7 C 1.344606 2.489329 3.782673 4.218824 3.674129 8 C 2.489329 1.344606 2.440464 3.674129 4.218824 9 H 3.499637 2.187639 1.090330 2.129749 3.441701 10 H 3.962670 3.470360 2.134039 1.089319 2.184333 11 H 3.470360 3.962670 3.393906 2.184333 1.089319 12 H 2.187639 3.499637 3.922999 3.441701 2.129749 13 H 2.149905 2.788088 4.235609 4.930315 4.606621 14 H 2.788088 2.149905 3.455827 4.606621 4.930315 15 S 3.103890 3.103889 4.129631 4.883804 4.883804 16 O 4.008147 4.008146 5.212527 6.101045 6.101046 17 O 3.563601 3.563604 4.159285 4.653720 4.653719 18 H 2.136461 3.488662 4.663351 4.874599 4.038637 19 H 3.488662 2.136461 2.696392 4.038637 4.874599 6 7 8 9 10 6 C 0.000000 7 C 2.440464 0.000000 8 C 3.782673 2.948574 0.000000 9 H 3.922999 4.661399 2.635755 0.000000 10 H 3.393906 5.305866 4.571995 2.492821 0.000000 11 H 2.134039 4.571995 5.305866 4.305674 2.458503 12 H 1.090330 2.635755 4.661399 5.013079 4.305674 13 H 3.455827 1.081555 2.722590 4.942319 6.014500 14 H 4.235609 2.722590 1.081555 3.716558 5.564984 15 S 4.129632 2.972827 2.972827 4.601201 5.809723 16 O 5.212529 3.477638 3.477636 5.589925 7.060052 17 O 4.159281 3.784319 3.784324 4.628373 5.431583 18 H 2.696392 1.080976 4.029441 5.614510 5.933421 19 H 4.663351 4.029441 1.080976 2.429967 4.758358 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 5.564985 3.716558 0.000000 14 H 6.014500 4.942319 2.117205 0.000000 15 S 5.809723 4.601203 2.838596 2.838596 0.000000 16 O 7.060053 5.589928 2.916799 2.916797 1.406140 17 O 5.431580 4.628366 3.972107 3.972111 1.403704 18 H 4.758358 2.429967 1.797243 3.748265 3.619507 19 H 5.933421 5.614510 3.748264 1.797243 3.619506 16 17 18 19 16 O 0.000000 17 O 2.647512 0.000000 18 H 4.042996 4.308366 0.000000 19 H 4.042993 4.308374 5.110229 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881965 0.6359106 0.6236532 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2780023428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.988213740453E-02 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000451584 0.000005786 -0.000651675 2 6 -0.000451583 -0.000005790 -0.000651672 3 6 -0.000212024 0.000010224 -0.000235640 4 6 0.000133627 -0.000011785 0.000307742 5 6 0.000133629 0.000011786 0.000307745 6 6 -0.000212023 -0.000010225 -0.000235642 7 6 -0.000649976 -0.000044144 -0.001019541 8 6 -0.000649981 0.000044137 -0.001019546 9 1 -0.000021811 0.000001427 -0.000028945 10 1 0.000038060 0.000002335 0.000056696 11 1 0.000038060 -0.000002334 0.000056696 12 1 -0.000021811 -0.000001427 -0.000028945 13 1 -0.000059235 -0.000011477 -0.000088779 14 1 -0.000059236 0.000011476 -0.000088781 15 16 0.001025424 -0.000000022 0.001842689 16 8 0.000260673 0.000000016 0.000514865 17 8 0.001274000 0.000000018 0.001168875 18 1 -0.000057103 -0.000005670 -0.000103071 19 1 -0.000057104 0.000005670 -0.000103071 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842689 RMS 0.000467240 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 = 0.003770456 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.86227 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760676 0.744228 -0.775841 2 6 0 -0.760676 -0.744230 -0.775840 3 6 0 -1.881465 -1.416446 -0.096429 4 6 0 -2.884744 -0.729057 0.482116 5 6 0 -2.884745 0.729054 0.482115 6 6 0 -1.881466 1.416444 -0.096431 7 6 0 0.208102 1.473820 -1.356259 8 6 0 0.208103 -1.473822 -1.356258 9 1 0 -1.862078 -2.506590 -0.092665 10 1 0 -3.718627 -1.229233 0.973106 11 1 0 -3.718629 1.229230 0.973103 12 1 0 -1.862081 2.506588 -0.092669 13 1 0 1.036405 1.056783 -1.912758 14 1 0 1.036406 -1.056785 -1.912758 15 16 0 1.946562 0.000000 0.584105 16 8 0 3.139153 -0.000001 -0.160826 17 8 0 1.495487 0.000009 1.913410 18 1 0 0.220387 2.554603 -1.345842 19 1 0 0.220390 -2.554605 -1.345839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527109 1.472970 0.000000 4 C 2.874837 2.468674 1.346769 0.000000 5 C 2.468674 2.874837 2.438126 1.458111 0.000000 6 C 1.472970 2.527109 2.832890 2.438126 1.346769 7 C 1.344515 2.489008 3.782472 4.218766 3.674234 8 C 2.489008 1.344515 2.440646 3.674234 4.218766 9 H 3.499662 2.187631 1.090323 2.129752 3.441746 10 H 3.962680 3.470377 2.134038 1.089315 2.184335 11 H 3.470377 3.962680 3.393917 2.184335 1.089315 12 H 2.187631 3.499662 3.923084 3.441746 2.129752 13 H 2.149366 2.786706 4.234369 4.929509 4.606326 14 H 2.786706 2.149366 3.455774 4.606326 4.929509 15 S 3.119690 3.119690 4.138023 4.887069 4.887070 16 O 4.017560 4.017559 5.216998 6.101822 6.101823 17 O 3.588343 3.588346 4.177272 4.665465 4.665463 18 H 2.136550 3.488508 4.663480 4.875007 4.039295 19 H 3.488508 2.136550 2.697077 4.039295 4.875007 6 7 8 9 10 6 C 0.000000 7 C 2.440646 0.000000 8 C 3.782472 2.947642 0.000000 9 H 3.923084 4.661114 2.636081 0.000000 10 H 3.393917 5.305811 4.572195 2.492847 0.000000 11 H 2.134038 4.572195 5.305811 4.305694 2.458463 12 H 1.090323 2.636081 4.661114 5.013179 4.305694 13 H 3.455774 1.081526 2.720247 4.940807 6.013685 14 H 4.234369 2.720247 1.081526 3.716972 5.564915 15 S 4.138024 2.993226 2.993226 4.609420 5.810052 16 O 5.216999 3.491744 3.491742 5.594635 7.058750 17 O 4.177267 3.810540 3.810546 4.645494 5.438951 18 H 2.697077 1.080903 4.028457 5.614516 5.933866 19 H 4.663480 4.028457 1.080903 2.430930 4.759198 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 5.564915 3.716972 0.000000 14 H 6.013685 4.940807 2.113568 0.000000 15 S 5.810053 4.609422 2.859983 2.859983 0.000000 16 O 7.058752 5.594638 2.933873 2.933872 1.406127 17 O 5.438949 4.645488 3.995884 3.995889 1.403753 18 H 4.759198 2.430930 1.797427 3.745584 3.637358 19 H 5.933866 5.614516 3.745584 1.797427 3.637356 16 17 18 19 16 O 0.000000 17 O 2.646524 0.000000 18 H 4.055793 4.332961 0.000000 19 H 4.055790 4.332970 5.109208 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768693 0.6329147 0.6223818 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9718887111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.100918466794E-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 -0.000421738 0.000005406 -0.000605308 2 6 -0.000421745 -0.000005411 -0.000605319 3 6 -0.000198792 0.000010957 -0.000220392 4 6 0.000124103 -0.000011521 0.000275615 5 6 0.000124101 0.000011522 0.000275609 6 6 -0.000198787 -0.000010959 -0.000220387 7 6 -0.000604692 -0.000036357 -0.000936478 8 6 -0.000604693 0.000036352 -0.000936474 9 1 -0.000020446 0.000001502 -0.000026867 10 1 0.000035715 0.000002272 0.000051068 11 1 0.000035714 -0.000002272 0.000051066 12 1 -0.000020445 -0.000001502 -0.000026867 13 1 -0.000055867 -0.000009325 -0.000083510 14 1 -0.000055866 0.000009324 -0.000083507 15 16 0.000948137 -0.000000001 0.001719889 16 8 0.000228825 0.000000002 0.000464909 17 8 0.001212237 0.000000010 0.001093167 18 1 -0.000052879 -0.000004608 -0.000093106 19 1 -0.000052881 0.000004608 -0.000093107 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719889 RMS 0.000434869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003991394 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.10658 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766114 0.744232 -0.783741 2 6 0 -0.766114 -0.744234 -0.783741 3 6 0 -1.883889 -1.416478 -0.099384 4 6 0 -2.883324 -0.729071 0.485737 5 6 0 -2.883325 0.729068 0.485736 6 6 0 -1.883890 1.416476 -0.099386 7 6 0 0.200250 1.473416 -1.368489 8 6 0 0.200251 -1.473418 -1.368488 9 1 0 -1.865135 -2.506632 -0.096858 10 1 0 -3.714325 -1.229215 0.981612 11 1 0 -3.714327 1.229212 0.981610 12 1 0 -1.865138 2.506629 -0.096862 13 1 0 1.027828 1.055165 -1.925105 14 1 0 1.027829 -1.055167 -1.925104 15 16 0 1.951212 0.000000 0.592466 16 8 0 3.141340 -0.000001 -0.156384 17 8 0 1.507403 0.000009 1.924271 18 1 0 0.212247 2.554152 -1.360109 19 1 0 0.212250 -2.554154 -1.360106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488467 0.000000 3 C 2.527140 1.472982 0.000000 4 C 2.874852 2.468681 1.346762 0.000000 5 C 2.468681 2.874852 2.438157 1.458139 0.000000 6 C 1.472982 2.527140 2.832955 2.438157 1.346762 7 C 1.344433 2.488727 3.782295 4.218712 3.674322 8 C 2.488727 1.344433 2.440800 3.674322 4.218712 9 H 3.499682 2.187624 1.090317 2.129753 3.441784 10 H 3.962690 3.470393 2.134038 1.089311 2.184337 11 H 3.470393 3.962690 3.393925 2.184337 1.089311 12 H 2.187624 3.499682 3.923153 3.441784 2.129753 13 H 2.148864 2.785458 4.233246 4.928769 4.606041 14 H 2.785458 2.148864 3.455705 4.606041 4.928769 15 S 3.135553 3.135552 4.146452 4.890365 4.890366 16 O 4.026868 4.026867 5.221358 6.102495 6.102496 17 O 3.613320 3.613323 4.195530 4.677544 4.677542 18 H 2.136633 3.488372 4.663595 4.875373 4.039881 19 H 3.488372 2.136633 2.697688 4.039881 4.875373 6 7 8 9 10 6 C 0.000000 7 C 2.440800 0.000000 8 C 3.782295 2.946834 0.000000 9 H 3.923153 4.660863 2.636360 0.000000 10 H 3.393925 5.305760 4.572364 2.492869 0.000000 11 H 2.134038 4.572364 5.305760 4.305709 2.458427 12 H 1.090317 2.636360 4.660863 5.013261 4.305709 13 H 3.455705 1.081499 2.718168 4.939445 6.012937 14 H 4.233246 2.718168 1.081499 3.717321 5.564828 15 S 4.146453 3.013664 3.013663 4.617670 5.810397 16 O 5.221360 3.505734 3.505732 5.599244 7.057347 17 O 4.195526 3.836906 3.836912 4.662856 5.446654 18 H 2.697688 1.080835 4.027597 5.614521 5.934264 19 H 4.663595 4.027597 1.080835 2.431785 4.759947 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 5.564828 3.717321 0.000000 14 H 6.012937 4.939445 2.110331 0.000000 15 S 5.810398 4.617672 2.881696 2.881695 0.000000 16 O 7.057348 5.599247 2.951047 2.951046 1.406123 17 O 5.446651 4.662849 4.020080 4.020084 1.403807 18 H 4.759947 2.431785 1.797597 3.743204 3.655166 19 H 5.934264 5.614521 3.743204 1.797597 3.655164 16 17 18 19 16 O 0.000000 17 O 2.645539 0.000000 18 H 4.068444 4.357548 0.000000 19 H 4.068441 4.357557 5.108306 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6656763 0.6299227 0.6210865 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6665800968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.102869570669E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000393920 0.000005187 -0.000561871 2 6 -0.000393911 -0.000005190 -0.000561853 3 6 -0.000185781 0.000011327 -0.000205029 4 6 0.000113636 -0.000011062 0.000245340 5 6 0.000113644 0.000011062 0.000245352 6 6 -0.000185785 -0.000011328 -0.000205042 7 6 -0.000565119 -0.000030145 -0.000863926 8 6 -0.000565127 0.000030138 -0.000863937 9 1 -0.000019014 0.000001517 -0.000024686 10 1 0.000033240 0.000002188 0.000045801 11 1 0.000033242 -0.000002188 0.000045805 12 1 -0.000019013 -0.000001517 -0.000024686 13 1 -0.000052947 -0.000007582 -0.000078778 14 1 -0.000052952 0.000007581 -0.000078785 15 16 0.000886074 -0.000000028 0.001613986 16 8 0.000199242 0.000000019 0.000417344 17 8 0.001153003 0.000000019 0.001024300 18 1 -0.000049257 -0.000003771 -0.000084669 19 1 -0.000049255 0.000003771 -0.000084665 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613986 RMS 0.000406162 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.004165961 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.35088 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771559 0.744235 -0.791602 2 6 0 -0.771559 -0.744237 -0.791601 3 6 0 -1.886311 -1.416505 -0.102329 4 6 0 -2.881951 -0.729083 0.489195 5 6 0 -2.881952 0.729080 0.489193 6 6 0 -1.886313 1.416502 -0.102331 7 6 0 0.192375 1.473066 -1.380612 8 6 0 0.192376 -1.473069 -1.380611 9 1 0 -1.868172 -2.506665 -0.100975 10 1 0 -3.710098 -1.229198 0.989841 11 1 0 -3.710099 1.229196 0.989839 12 1 0 -1.868175 2.506662 -0.100979 13 1 0 1.019114 1.053724 -1.937603 14 1 0 1.019114 -1.053726 -1.937603 15 16 0 1.955889 0.000000 0.600886 16 8 0 3.143386 -0.000001 -0.152128 17 8 0 1.519544 0.000009 1.935213 18 1 0 0.204103 2.553754 -1.374057 19 1 0 0.204105 -2.553756 -1.374054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488472 0.000000 3 C 2.527165 1.472994 0.000000 4 C 2.874866 2.468688 1.346754 0.000000 5 C 2.468688 2.874866 2.438182 1.458163 0.000000 6 C 1.472994 2.527165 2.833007 2.438182 1.346754 7 C 1.344358 2.488481 3.782137 4.218663 3.674394 8 C 2.488481 1.344358 2.440931 3.674394 4.218663 9 H 3.499696 2.187619 1.090312 2.129753 3.441815 10 H 3.962699 3.470408 2.134037 1.089307 2.184337 11 H 3.470408 3.962699 3.393930 2.184337 1.089307 12 H 2.187619 3.499696 3.923209 3.441815 2.129753 13 H 2.148398 2.784330 4.232228 4.928088 4.605763 14 H 2.784330 2.148398 3.455624 4.605763 4.928088 15 S 3.151489 3.151489 4.154937 4.893745 4.893745 16 O 4.036039 4.036038 5.225592 6.103076 6.103077 17 O 3.638481 3.638484 4.214016 4.689957 4.689955 18 H 2.136710 3.488254 4.663698 4.875700 4.040405 19 H 3.488254 2.136710 2.698234 4.040405 4.875700 6 7 8 9 10 6 C 0.000000 7 C 2.440931 0.000000 8 C 3.782137 2.946135 0.000000 9 H 3.923209 4.660642 2.636597 0.000000 10 H 3.393930 5.305711 4.572506 2.492888 0.000000 11 H 2.134037 4.572506 5.305711 4.305720 2.458394 12 H 1.090312 2.636597 4.660642 5.013327 4.305720 13 H 3.455624 1.081474 2.716324 4.938217 6.012246 14 H 4.232228 2.716324 1.081474 3.717615 5.564725 15 S 4.154938 3.034179 3.034179 4.625951 5.810820 16 O 5.225593 3.519598 3.519596 5.603721 7.055867 17 O 4.214012 3.863415 3.863421 4.680394 5.454707 18 H 2.698234 1.080771 4.026845 5.614526 5.934619 19 H 4.663698 4.026845 1.080771 2.432546 4.760613 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 H 5.564725 3.717615 0.000000 14 H 6.012246 4.938217 2.107449 0.000000 15 S 5.810820 4.625953 2.903758 2.903758 0.000000 16 O 7.055867 5.603723 2.968297 2.968297 1.406121 17 O 5.454704 4.680387 4.044682 4.044687 1.403861 18 H 4.760613 2.432546 1.797754 3.741088 3.672985 19 H 5.934619 5.614526 3.741088 1.797754 3.672983 16 17 18 19 16 O 0.000000 17 O 2.644590 0.000000 18 H 4.080951 4.382153 0.000000 19 H 4.080949 4.382162 5.107511 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546237 0.6269323 0.6197647 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3621169343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.104690331561E-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 -0.000368334 0.000005075 -0.000521840 2 6 -0.000368342 -0.000005079 -0.000521854 3 6 -0.000173393 0.000011411 -0.000190293 4 6 0.000102844 -0.000010478 0.000217443 5 6 0.000102839 0.000010480 0.000217430 6 6 -0.000173388 -0.000011413 -0.000190283 7 6 -0.000530400 -0.000025219 -0.000800342 8 6 -0.000530403 0.000025215 -0.000800340 9 1 -0.000017593 0.000001488 -0.000022538 10 1 0.000030756 0.000002091 0.000040992 11 1 0.000030755 -0.000002091 0.000040988 12 1 -0.000017593 -0.000001488 -0.000022537 13 1 -0.000050417 -0.000006170 -0.000074517 14 1 -0.000050413 0.000006169 -0.000074510 15 16 0.000835443 -0.000000016 0.001521671 16 8 0.000172216 0.000000014 0.000373437 17 8 0.001097668 0.000000012 0.000962018 18 1 -0.000046120 -0.000003106 -0.000077460 19 1 -0.000046124 0.000003106 -0.000077466 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521671 RMS 0.000380723 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 = 0.004295015 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.59518 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777004 0.744236 -0.799403 2 6 0 -0.777003 -0.744238 -0.799402 3 6 0 -1.888726 -1.416525 -0.105249 4 6 0 -2.880641 -0.729093 0.492473 5 6 0 -2.880642 0.729091 0.492472 6 6 0 -1.888728 1.416523 -0.105251 7 6 0 0.184470 1.472765 -1.392638 8 6 0 0.184471 -1.472767 -1.392637 9 1 0 -1.871170 -2.506690 -0.104983 10 1 0 -3.705973 -1.229183 0.997762 11 1 0 -3.705974 1.229181 0.997759 12 1 0 -1.871173 2.506688 -0.104987 13 1 0 1.010258 1.052440 -1.950254 14 1 0 1.010258 -1.052442 -1.950254 15 16 0 1.960615 0.000000 0.609376 16 8 0 3.145284 -0.000001 -0.148075 17 8 0 1.531892 0.000009 1.946226 18 1 0 0.195942 2.553405 -1.387727 19 1 0 0.195944 -2.553407 -1.387724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527185 1.473006 0.000000 4 C 2.874880 2.468697 1.346747 0.000000 5 C 2.468697 2.874880 2.438203 1.458184 0.000000 6 C 1.473006 2.527185 2.833048 2.438203 1.346747 7 C 1.344289 2.488265 3.781998 4.218617 3.674452 8 C 2.488265 1.344289 2.441040 3.674452 4.218617 9 H 3.499706 2.187614 1.090307 2.129750 3.441840 10 H 3.962707 3.470423 2.134037 1.089302 2.184337 11 H 3.470423 3.962707 3.393932 2.184337 1.089302 12 H 2.187614 3.499706 3.923252 3.441840 2.129750 13 H 2.147964 2.783310 4.231305 4.927461 4.605493 14 H 2.783310 2.147964 3.455533 4.605493 4.927461 15 S 3.167507 3.167507 4.163491 4.897244 4.897245 16 O 4.045054 4.045053 5.229688 6.103577 6.103577 17 O 3.663790 3.663793 4.232700 4.702705 4.702703 18 H 2.136783 3.488151 4.663790 4.875993 4.040871 19 H 3.488151 2.136783 2.698721 4.040871 4.875993 6 7 8 9 10 6 C 0.000000 7 C 2.441040 0.000000 8 C 3.781998 2.945532 0.000000 9 H 3.923252 4.660448 2.636799 0.000000 10 H 3.393932 5.305665 4.572624 2.492904 0.000000 11 H 2.134037 4.572624 5.305665 4.305726 2.458364 12 H 1.090307 2.636799 4.660448 5.013378 4.305726 13 H 3.455533 1.081450 2.714688 4.937110 6.011608 14 H 4.231305 2.714688 1.081450 3.717861 5.564608 15 S 4.163492 3.054798 3.054797 4.634261 5.811364 16 O 5.229689 3.533326 3.533325 5.608044 7.054328 17 O 4.232695 3.890060 3.890066 4.698067 5.463124 18 H 2.698721 1.080712 4.026191 5.614530 5.934936 19 H 4.663790 4.026191 1.080712 2.433222 4.761204 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 5.564608 3.717861 0.000000 14 H 6.011608 4.937110 2.104882 0.000000 15 S 5.811365 4.634263 2.926178 2.926178 0.000000 16 O 7.054329 5.608046 2.985602 2.985602 1.406120 17 O 5.463121 4.698060 4.069677 4.069682 1.403913 18 H 4.761204 2.433222 1.797900 3.739208 3.690849 19 H 5.934936 5.614530 3.739208 1.797900 3.690848 16 17 18 19 16 O 0.000000 17 O 2.643696 0.000000 18 H 4.093316 4.406794 0.000000 19 H 4.093314 4.406803 5.106812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437186 0.6239419 0.6184145 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0585561759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.106395126782E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000345094 0.000005049 -0.000485495 2 6 -0.000345087 -0.000005053 -0.000485479 3 6 -0.000161952 0.000011294 -0.000176700 4 6 0.000092231 -0.000009826 0.000192215 5 6 0.000092242 0.000009826 0.000192233 6 6 -0.000161958 -0.000011294 -0.000176717 7 6 -0.000499838 -0.000021334 -0.000744419 8 6 -0.000499847 0.000021328 -0.000744432 9 1 -0.000016241 0.000001432 -0.000020516 10 1 0.000028339 0.000001985 0.000036655 11 1 0.000028341 -0.000001985 0.000036659 12 1 -0.000016241 -0.000001432 -0.000020516 13 1 -0.000048189 -0.000005025 -0.000070617 14 1 -0.000048196 0.000005025 -0.000070627 15 16 0.000793246 -0.000000003 0.001440324 16 8 0.000147929 0.000000000 0.000333976 17 8 0.001047074 0.000000013 0.000905978 18 1 -0.000043383 -0.000002580 -0.000071265 19 1 -0.000043378 0.000002580 -0.000071257 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440324 RMS 0.000358199 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 = 0.004380632 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.83948 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782443 0.744236 -0.807135 2 6 0 -0.782443 -0.744238 -0.807134 3 6 0 -1.891133 -1.416540 -0.108137 4 6 0 -2.879406 -0.729103 0.495564 5 6 0 -2.879407 0.729100 0.495563 6 6 0 -1.891134 1.416538 -0.108139 7 6 0 0.176534 1.472505 -1.404572 8 6 0 0.176535 -1.472507 -1.404571 9 1 0 -1.874120 -2.506709 -0.108866 10 1 0 -3.701971 -1.229170 1.005358 11 1 0 -3.701972 1.229167 1.005356 12 1 0 -1.874123 2.506707 -0.108871 13 1 0 1.001261 1.051296 -1.963048 14 1 0 1.001261 -1.051298 -1.963048 15 16 0 1.965399 0.000000 0.617940 16 8 0 3.147035 -0.000001 -0.144229 17 8 0 1.544436 0.000009 1.957302 18 1 0 0.187759 2.553098 -1.401148 19 1 0 0.187762 -2.553100 -1.401145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527201 1.473018 0.000000 4 C 2.874892 2.468706 1.346740 0.000000 5 C 2.468706 2.874892 2.438219 1.458203 0.000000 6 C 1.473018 2.527201 2.833079 2.438219 1.346740 7 C 1.344226 2.488075 3.781875 4.218574 3.674499 8 C 2.488075 1.344226 2.441132 3.674499 4.218574 9 H 3.499712 2.187611 1.090302 2.129747 3.441860 10 H 3.962714 3.470437 2.134036 1.089297 2.184336 11 H 3.470437 3.962714 3.393932 2.184336 1.089297 12 H 2.187611 3.499712 3.923284 3.441860 2.129747 13 H 2.147561 2.782387 4.230467 4.926882 4.605232 14 H 2.782387 2.147561 3.455436 4.605232 4.926882 15 S 3.183609 3.183608 4.172123 4.900888 4.900889 16 O 4.053903 4.053902 5.233643 6.104008 6.104009 17 O 3.689222 3.689225 4.251563 4.715789 4.715787 18 H 2.136850 3.488061 4.663872 4.876255 4.041286 19 H 3.488061 2.136850 2.699156 4.041286 4.876255 6 7 8 9 10 6 C 0.000000 7 C 2.441132 0.000000 8 C 3.781875 2.945012 0.000000 9 H 3.923284 4.660277 2.636970 0.000000 10 H 3.393932 5.305620 4.572721 2.492918 0.000000 11 H 2.134036 4.572721 5.305620 4.305729 2.458337 12 H 1.090302 2.636970 4.660277 5.013416 4.305729 13 H 3.455436 1.081428 2.713236 4.936112 6.011018 14 H 4.230467 2.713236 1.081428 3.718068 5.564482 15 S 4.172124 3.075527 3.075526 4.642601 5.812059 16 O 5.233644 3.546916 3.546915 5.612204 7.052750 17 O 4.251558 3.916835 3.916842 4.715847 5.471916 18 H 2.699155 1.080657 4.025622 5.614533 5.935218 19 H 4.663872 4.025622 1.080657 2.433823 4.761729 11 12 13 14 15 11 H 0.000000 12 H 2.492918 0.000000 13 H 5.564482 3.718068 0.000000 14 H 6.011018 4.936112 2.102593 0.000000 15 S 5.812060 4.642603 2.948947 2.948947 0.000000 16 O 7.052750 5.612206 3.002944 3.002945 1.406116 17 O 5.471913 4.715840 4.095045 4.095050 1.403959 18 H 4.761729 2.433822 1.798034 3.737537 3.708777 19 H 5.935218 5.614533 3.737537 1.798034 3.708776 16 17 18 19 16 O 0.000000 17 O 2.642869 0.000000 18 H 4.105541 4.431481 0.000000 19 H 4.105539 4.431490 5.106198 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329688 0.6209506 0.6170343 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7559747792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.107997068398E-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= 55 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000324212 0.000005054 -0.000452852 2 6 -0.000324230 -0.000005057 -0.000452884 3 6 -0.000151578 0.000011033 -0.000164453 4 6 0.000082149 -0.000009140 0.000169754 5 6 0.000082136 0.000009143 0.000169727 6 6 -0.000151565 -0.000011036 -0.000164429 7 6 -0.000472820 -0.000018267 -0.000695117 8 6 -0.000472815 0.000018264 -0.000695103 9 1 -0.000015002 0.000001358 -0.000018696 10 1 0.000026068 0.000001880 0.000032826 11 1 0.000026065 -0.000001879 0.000032819 12 1 -0.000015001 -0.000001358 -0.000018695 13 1 -0.000046245 -0.000004094 -0.000067071 14 1 -0.000046235 0.000004093 -0.000067055 15 16 0.000757361 -0.000000012 0.001368129 16 8 0.000126362 0.000000015 0.000299244 17 8 0.001001508 0.000000006 0.000855640 18 1 -0.000040969 -0.000002157 -0.000065886 19 1 -0.000040979 0.000002156 -0.000065898 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368129 RMS 0.000338267 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 35 Maximum DWI gradient std dev = 0.004437411 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.08378 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787875 0.744234 -0.814791 2 6 0 -0.787875 -0.744237 -0.814791 3 6 0 -1.893530 -1.416552 -0.110990 4 6 0 -2.878253 -0.729111 0.498467 5 6 0 -2.878254 0.729108 0.498466 6 6 0 -1.893531 1.416549 -0.110992 7 6 0 0.168568 1.472281 -1.416417 8 6 0 0.168569 -1.472284 -1.416416 9 1 0 -1.877018 -2.506723 -0.112622 10 1 0 -3.698102 -1.229157 1.012627 11 1 0 -3.698103 1.229154 1.012625 12 1 0 -1.877021 2.506720 -0.112626 13 1 0 0.992127 1.050276 -1.975972 14 1 0 0.992128 -1.050278 -1.975971 15 16 0 1.970248 0.000000 0.626574 16 8 0 3.148642 -0.000001 -0.140586 17 8 0 1.557169 0.000009 1.968433 18 1 0 0.179555 2.552828 -1.414340 19 1 0 0.179557 -2.552830 -1.414338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527213 1.473030 0.000000 4 C 2.874904 2.468716 1.346734 0.000000 5 C 2.468716 2.874904 2.438232 1.458219 0.000000 6 C 1.473030 2.527213 2.833101 2.438232 1.346734 7 C 1.344169 2.487909 3.781765 4.218534 3.674535 8 C 2.487909 1.344169 2.441208 3.674535 4.218534 9 H 3.499713 2.187609 1.090297 2.129743 3.441875 10 H 3.962720 3.470450 2.134036 1.089292 2.184334 11 H 3.470450 3.962720 3.393929 2.184334 1.089292 12 H 2.187609 3.499713 3.923307 3.441875 2.129743 13 H 2.147187 2.781551 4.229706 4.926349 4.604981 14 H 2.781551 2.147187 3.455334 4.604981 4.926349 15 S 3.199792 3.199791 4.180837 4.904690 4.904690 16 O 4.062586 4.062585 5.237460 6.104380 6.104380 17 O 3.714760 3.714763 4.270593 4.729206 4.729204 18 H 2.136912 3.487982 4.663945 4.876489 4.041655 19 H 3.487982 2.136912 2.699543 4.041655 4.876489 6 7 8 9 10 6 C 0.000000 7 C 2.441208 0.000000 8 C 3.781765 2.944565 0.000000 9 H 3.923307 4.660126 2.637114 0.000000 10 H 3.393929 5.305578 4.572801 2.492931 0.000000 11 H 2.134036 4.572801 5.305578 4.305729 2.458311 12 H 1.090297 2.637114 4.660126 5.013443 4.305729 13 H 3.455334 1.081407 2.711947 4.935211 6.010474 14 H 4.229707 2.711947 1.081407 3.718239 5.564349 15 S 4.180838 3.096365 3.096365 4.650971 5.812922 16 O 5.237461 3.560365 3.560364 5.616199 7.051143 17 O 4.270589 3.943730 3.943736 4.733724 5.481085 18 H 2.699543 1.080604 4.025127 5.614536 5.935470 19 H 4.663945 4.025127 1.080604 2.434356 4.762196 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 5.564349 3.718239 0.000000 14 H 6.010474 4.935211 2.100554 0.000000 15 S 5.812923 4.650972 2.972045 2.972044 0.000000 16 O 7.051144 5.616201 3.020311 3.020310 1.406110 17 O 5.481082 4.733716 4.120760 4.120764 1.404001 18 H 4.762196 2.434356 1.798157 3.736051 3.726774 19 H 5.935470 5.614536 3.736051 1.798157 3.726773 16 17 18 19 16 O 0.000000 17 O 2.642110 0.000000 18 H 4.117628 4.456216 0.000000 19 H 4.117626 4.456225 5.105658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223820 0.6179583 0.6156228 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4544643076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.109507984540E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.68D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305638 0.000005095 -0.000423850 2 6 -0.000305631 -0.000005098 -0.000423828 3 6 -0.000142323 0.000010702 -0.000153620 4 6 0.000072807 -0.000008473 0.000149953 5 6 0.000072814 0.000008472 0.000149969 6 6 -0.000142319 -0.000010701 -0.000153625 7 6 -0.000448836 -0.000015856 -0.000651505 8 6 -0.000448845 0.000015849 -0.000651519 9 1 -0.000013895 0.000001279 -0.000017091 10 1 0.000023971 0.000001771 0.000029455 11 1 0.000023972 -0.000001771 0.000029460 12 1 -0.000013894 -0.000001279 -0.000017090 13 1 -0.000044509 -0.000003336 -0.000063780 14 1 -0.000044516 0.000003337 -0.000063791 15 16 0.000726203 -0.000000018 0.001303624 16 8 0.000107413 0.000000014 0.000269192 17 8 0.000960907 0.000000014 0.000810480 18 1 -0.000038844 -0.000001818 -0.000061221 19 1 -0.000038838 0.000001818 -0.000061213 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303624 RMS 0.000320627 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.004476481 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.32808 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793299 0.744231 -0.822370 2 6 0 -0.793299 -0.744234 -0.822369 3 6 0 -1.895920 -1.416559 -0.113808 4 6 0 -2.877186 -0.729118 0.501187 5 6 0 -2.877186 0.729116 0.501186 6 6 0 -1.895921 1.416556 -0.113810 7 6 0 0.160574 1.472089 -1.428172 8 6 0 0.160575 -1.472092 -1.428170 9 1 0 -1.879866 -2.506731 -0.116253 10 1 0 -3.694372 -1.229145 1.019576 11 1 0 -3.694373 1.229142 1.019574 12 1 0 -1.879869 2.506728 -0.116257 13 1 0 0.982868 1.049366 -1.989007 14 1 0 0.982868 -1.049369 -1.989007 15 16 0 1.975162 0.000000 0.635275 16 8 0 3.150110 -0.000001 -0.137135 17 8 0 1.570087 0.000010 1.979609 18 1 0 0.171331 2.552591 -1.427317 19 1 0 0.171333 -2.552594 -1.427314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.527221 1.473042 0.000000 4 C 2.874916 2.468727 1.346728 0.000000 5 C 2.468727 2.874916 2.438241 1.458234 0.000000 6 C 1.473042 2.527221 2.833115 2.438241 1.346728 7 C 1.344116 2.487762 3.781667 4.218498 3.674564 8 C 2.487762 1.344116 2.441271 3.674564 4.218498 9 H 3.499712 2.187607 1.090293 2.129738 3.441886 10 H 3.962726 3.470464 2.134037 1.089287 2.184332 11 H 3.470464 3.962726 3.393924 2.184332 1.089287 12 H 2.187607 3.499712 3.923321 3.441886 2.129738 13 H 2.146840 2.780794 4.229016 4.925859 4.604741 14 H 2.780794 2.146840 3.455231 4.604741 4.925859 15 S 3.216052 3.216051 4.189635 4.908653 4.908654 16 O 4.071107 4.071106 5.241145 6.104700 6.104701 17 O 3.740394 3.740398 4.289786 4.742953 4.742950 18 H 2.136969 3.487912 4.664009 4.876699 4.041985 19 H 3.487912 2.136969 2.699890 4.041985 4.876699 6 7 8 9 10 6 C 0.000000 7 C 2.441271 0.000000 8 C 3.781667 2.944181 0.000000 9 H 3.923321 4.659993 2.637235 0.000000 10 H 3.393924 5.305539 4.572866 2.492942 0.000000 11 H 2.134037 4.572866 5.305539 4.305727 2.458287 12 H 1.090293 2.637235 4.659993 5.013459 4.305727 13 H 3.455231 1.081387 2.710803 4.934398 6.009971 14 H 4.229016 2.710803 1.081387 3.718382 5.564213 15 S 4.189636 3.117305 3.117304 4.659371 5.813957 16 O 5.241146 3.573674 3.573674 5.620035 7.049519 17 O 4.289781 3.970733 3.970739 4.751690 5.490630 18 H 2.699890 1.080556 4.024698 5.614538 5.935694 19 H 4.664009 4.024698 1.080556 2.434831 4.762610 11 12 13 14 15 11 H 0.000000 12 H 2.492942 0.000000 13 H 5.564213 3.718382 0.000000 14 H 6.009971 4.934398 2.098735 0.000000 15 S 5.813958 4.659372 2.995442 2.995442 0.000000 16 O 7.049519 5.620037 3.037686 3.037687 1.406101 17 O 5.490627 4.751683 4.146793 4.146798 1.404037 18 H 4.762610 2.434831 1.798270 3.734729 3.744838 19 H 5.935694 5.614538 3.734729 1.798270 3.744837 16 17 18 19 16 O 0.000000 17 O 2.641416 0.000000 18 H 4.129579 4.480997 0.000000 19 H 4.129577 4.481007 5.105185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119652 0.6149650 0.6141793 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1541271280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.110938403350E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.10D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000289127 0.000005131 -0.000398099 2 6 -0.000289141 -0.000005134 -0.000398126 3 6 -0.000134248 0.000010323 -0.000144258 4 6 0.000064397 -0.000007863 0.000132725 5 6 0.000064392 0.000007865 0.000132714 6 6 -0.000134239 -0.000010325 -0.000144241 7 6 -0.000427518 -0.000013963 -0.000612908 8 6 -0.000427515 0.000013961 -0.000612897 9 1 -0.000012917 0.000001201 -0.000015696 10 1 0.000022082 0.000001673 0.000026528 11 1 0.000022080 -0.000001673 0.000026523 12 1 -0.000012917 -0.000001202 -0.000015695 13 1 -0.000042966 -0.000002721 -0.000060755 14 1 -0.000042959 0.000002718 -0.000060743 15 16 0.000698639 -0.000000007 0.001245696 16 8 0.000090882 0.000000002 0.000243536 17 8 0.000924946 0.000000014 0.000769922 18 1 -0.000036932 -0.000001544 -0.000057109 19 1 -0.000036939 0.000001543 -0.000057118 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245696 RMS 0.000304996 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 = 0.004509076 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.57238 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798717 0.744227 -0.829872 2 6 0 -0.798716 -0.744230 -0.829871 3 6 0 -1.898305 -1.416563 -0.116597 4 6 0 -2.876203 -0.729125 0.503730 5 6 0 -2.876204 0.729122 0.503729 6 6 0 -1.898306 1.416560 -0.116599 7 6 0 0.152556 1.471924 -1.439835 8 6 0 0.152557 -1.471927 -1.439834 9 1 0 -1.882669 -2.506735 -0.119770 10 1 0 -3.690778 -1.229134 1.026218 11 1 0 -3.690779 1.229131 1.026216 12 1 0 -1.882671 2.506732 -0.119774 13 1 0 0.973492 1.048553 -2.002134 14 1 0 0.973493 -1.048556 -2.002133 15 16 0 1.980138 0.000000 0.644033 16 8 0 3.151449 -0.000001 -0.133861 17 8 0 1.583187 0.000010 1.990823 18 1 0 0.163091 2.552383 -1.440089 19 1 0 0.163093 -2.552385 -1.440086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527225 1.473053 0.000000 4 C 2.874928 2.468739 1.346723 0.000000 5 C 2.468739 2.874928 2.438248 1.458247 0.000000 6 C 1.473053 2.527225 2.833123 2.438248 1.346723 7 C 1.344068 2.487632 3.781580 4.218465 3.674586 8 C 2.487632 1.344068 2.441322 3.674586 4.218465 9 H 3.499707 2.187606 1.090289 2.129733 3.441894 10 H 3.962732 3.470478 2.134037 1.089282 2.184329 11 H 3.470478 3.962732 3.393919 2.184329 1.089282 12 H 2.187606 3.499707 3.923327 3.441894 2.129733 13 H 2.146518 2.780107 4.228388 4.925408 4.604514 14 H 2.780107 2.146518 3.455126 4.604514 4.925409 15 S 3.232384 3.232383 4.198515 4.912775 4.912775 16 O 4.079475 4.079474 5.244708 6.104976 6.104976 17 O 3.766118 3.766121 4.309140 4.757020 4.757018 18 H 2.137023 3.487849 4.664066 4.876888 4.042279 19 H 3.487850 2.137023 2.700199 4.042279 4.876888 6 7 8 9 10 6 C 0.000000 7 C 2.441322 0.000000 8 C 3.781580 2.943851 0.000000 9 H 3.923327 4.659875 2.637336 0.000000 10 H 3.393919 5.305502 4.572919 2.492953 0.000000 11 H 2.134037 4.572919 5.305502 4.305722 2.458265 12 H 1.090289 2.637336 4.659875 5.013467 4.305722 13 H 3.455126 1.081369 2.709785 4.933662 6.009509 14 H 4.228388 2.709785 1.081369 3.718499 5.564076 15 S 4.198516 3.138332 3.138331 4.667803 5.815163 16 O 5.244708 3.586849 3.586849 5.623722 7.047880 17 O 4.309134 3.997831 3.997838 4.769751 5.500542 18 H 2.700199 1.080510 4.024323 5.614539 5.935895 19 H 4.664066 4.024323 1.080510 2.435253 4.762979 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 5.564076 3.718499 0.000000 14 H 6.009509 4.933662 2.097110 0.000000 15 S 5.815164 4.667805 3.019107 3.019106 0.000000 16 O 7.047881 5.623723 3.055062 3.055061 1.406090 17 O 5.500539 4.769743 4.173114 4.173118 1.404070 18 H 4.762979 2.435253 1.798374 3.733551 3.762962 19 H 5.935895 5.614539 3.733551 1.798374 3.762961 16 17 18 19 16 O 0.000000 17 O 2.640782 0.000000 18 H 4.141397 4.505822 0.000000 19 H 4.141396 4.505833 5.104768 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017243 0.6127038 0.6119714 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8550722512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.112297565851E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-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 -0.000274593 0.000005165 -0.000375443 2 6 -0.000274575 -0.000005168 -0.000375408 3 6 -0.000127167 0.000009940 -0.000136128 4 6 0.000056890 -0.000007291 0.000117741 5 6 0.000056903 0.000007290 0.000117764 6 6 -0.000127173 -0.000009940 -0.000136148 7 6 -0.000408411 -0.000012471 -0.000578545 8 6 -0.000408425 0.000012465 -0.000578568 9 1 -0.000012074 0.000001131 -0.000014504 10 1 0.000020394 0.000001579 0.000023989 11 1 0.000020398 -0.000001579 0.000023997 12 1 -0.000012075 -0.000001131 -0.000014506 13 1 -0.000041560 -0.000002220 -0.000057924 14 1 -0.000041572 0.000002222 -0.000057943 15 16 0.000673923 -0.000000007 0.001193486 16 8 0.000076504 0.000000014 0.000221781 17 8 0.000893080 0.000000002 0.000733399 18 1 -0.000035239 -0.000001322 -0.000053525 19 1 -0.000035229 0.000001322 -0.000053513 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193486 RMS 0.000291102 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 37 Maximum DWI gradient std dev = 0.004542195 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.81668 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804129 0.744222 -0.837301 2 6 0 -0.804128 -0.744225 -0.837300 3 6 0 -1.900688 -1.416564 -0.119361 4 6 0 -2.875302 -0.729130 0.506108 5 6 0 -2.875303 0.729128 0.506107 6 6 0 -1.900690 1.416561 -0.119364 7 6 0 0.144518 1.471782 -1.451407 8 6 0 0.144519 -1.471784 -1.451406 9 1 0 -1.885431 -2.506735 -0.123187 10 1 0 -3.687315 -1.229124 1.032573 11 1 0 -3.687316 1.229121 1.032571 12 1 0 -1.885434 2.506733 -0.123192 13 1 0 0.964013 1.047826 -2.015331 14 1 0 0.964013 -1.047829 -2.015331 15 16 0 1.985171 -0.000001 0.652843 16 8 0 3.152665 0.000000 -0.130746 17 8 0 1.596465 0.000010 2.002066 18 1 0 0.154841 2.552199 -1.452666 19 1 0 0.154842 -2.552201 -1.452663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527227 1.473065 0.000000 4 C 2.874939 2.468752 1.346718 0.000000 5 C 2.468752 2.874939 2.438252 1.458258 0.000000 6 C 1.473065 2.527227 2.833125 2.438252 1.346718 7 C 1.344024 2.487517 3.781501 4.218435 3.674604 8 C 2.487517 1.344024 2.441365 3.674604 4.218435 9 H 3.499699 2.187605 1.090285 2.129727 3.441898 10 H 3.962737 3.470492 2.134039 1.089277 2.184326 11 H 3.470492 3.962737 3.393911 2.184326 1.089277 12 H 2.187605 3.499699 3.923328 3.441898 2.129727 13 H 2.146219 2.779483 4.227817 4.924995 4.604299 14 H 2.779483 2.146219 3.455023 4.604299 4.924994 15 S 3.248783 3.248782 4.207476 4.917048 4.917048 16 O 4.087702 4.087701 5.248158 6.105211 6.105211 17 O 3.791927 3.791930 4.328650 4.771397 4.771395 18 H 2.137072 3.487794 4.664116 4.877057 4.042543 19 H 3.487794 2.137072 2.700477 4.042543 4.877057 6 7 8 9 10 6 C 0.000000 7 C 2.441365 0.000000 8 C 3.781501 2.943566 0.000000 9 H 3.923328 4.659770 2.637420 0.000000 10 H 3.393911 5.305468 4.572962 2.492962 0.000000 11 H 2.134039 4.572962 5.305468 4.305716 2.458245 12 H 1.090285 2.637420 4.659770 5.013468 4.305716 13 H 3.455023 1.081352 2.708878 4.932996 6.009083 14 H 4.227816 2.708878 1.081352 3.718595 5.563941 15 S 4.207477 3.159432 3.159432 4.676270 5.816531 16 O 5.248159 3.599893 3.599893 5.627272 7.046231 17 O 4.328646 4.025014 4.025021 4.787909 5.510808 18 H 2.700477 1.080467 4.023996 5.614538 5.936074 19 H 4.664116 4.023996 1.080467 2.435629 4.763308 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 5.563941 3.718595 0.000000 14 H 6.009082 4.932996 2.095655 0.000000 15 S 5.816532 4.676272 3.043001 3.043002 0.000000 16 O 7.046232 5.627273 3.072425 3.072426 1.406077 17 O 5.510805 4.787901 4.199689 4.199695 1.404100 18 H 4.763308 2.435629 1.798469 3.732499 3.781137 19 H 5.936074 5.614538 3.732499 1.798469 3.781136 16 17 18 19 16 O 0.000000 17 O 2.640198 0.000000 18 H 4.153088 4.530687 0.000000 19 H 4.153087 4.530697 5.104400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916639 0.6111962 0.6089783 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5574083096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.113593462005E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 -0.000261680 0.000005187 -0.000355352 2 6 -0.000261700 -0.000005190 -0.000355387 3 6 -0.000121053 0.000009567 -0.000129161 4 6 0.000050337 -0.000006803 0.000104809 5 6 0.000050325 0.000006805 0.000104785 6 6 -0.000121045 -0.000009569 -0.000129138 7 6 -0.000391264 -0.000011296 -0.000547921 8 6 -0.000391259 0.000011295 -0.000547907 9 1 -0.000011348 0.000001067 -0.000013500 10 1 0.000018909 0.000001496 0.000021802 11 1 0.000018906 -0.000001497 0.000021796 12 1 -0.000011346 -0.000001067 -0.000013495 13 1 -0.000040295 -0.000001818 -0.000055327 14 1 -0.000040283 0.000001816 -0.000055307 15 16 0.000651449 -0.000000002 0.001146201 16 8 0.000063974 -0.000000002 0.000203442 17 8 0.000864763 0.000000012 0.000700335 18 1 -0.000033690 -0.000001145 -0.000050331 19 1 -0.000033701 0.000001144 -0.000050344 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146201 RMS 0.000278698 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004590012 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.06098 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809538 0.744216 -0.844663 2 6 0 -0.809538 -0.744219 -0.844662 3 6 0 -1.903074 -1.416562 -0.122107 4 6 0 -2.874479 -0.729135 0.508332 5 6 0 -2.874479 0.729132 0.508331 6 6 0 -1.903075 1.416560 -0.122109 7 6 0 0.136464 1.471658 -1.462886 8 6 0 0.136464 -1.471661 -1.462884 9 1 0 -1.888162 -2.506733 -0.126520 10 1 0 -3.683974 -1.229114 1.038663 11 1 0 -3.683975 1.229112 1.038661 12 1 0 -1.888164 2.506730 -0.126523 13 1 0 0.954442 1.047172 -2.028580 14 1 0 0.954443 -1.047175 -2.028579 15 16 0 1.990255 -0.000001 0.661696 16 8 0 3.153766 0.000000 -0.127772 17 8 0 1.609917 0.000010 2.013331 18 1 0 0.146585 2.552035 -1.465057 19 1 0 0.146586 -2.552038 -1.465055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488435 0.000000 3 C 2.527226 1.473076 0.000000 4 C 2.874950 2.468765 1.346714 0.000000 5 C 2.468765 2.874950 2.438255 1.458267 0.000000 6 C 1.473076 2.527226 2.833122 2.438255 1.346714 7 C 1.343983 2.487414 3.781430 4.218407 3.674618 8 C 2.487414 1.343983 2.441400 3.674618 4.218407 9 H 3.499689 2.187605 1.090281 2.129721 3.441900 10 H 3.962742 3.470507 2.134040 1.089271 2.184322 11 H 3.470507 3.962742 3.393904 2.184322 1.089271 12 H 2.187605 3.499689 3.923323 3.441900 2.129721 13 H 2.145942 2.778915 4.227295 4.924614 4.604096 14 H 2.778915 2.145942 3.454921 4.604096 4.924614 15 S 3.265244 3.265243 4.216515 4.921462 4.921462 16 O 4.095799 4.095799 5.251505 6.105407 6.105407 17 O 3.817818 3.817821 4.348319 4.786071 4.786069 18 H 2.137117 3.487743 4.664159 4.877209 4.042779 19 H 3.487743 2.137117 2.700726 4.042779 4.877209 6 7 8 9 10 6 C 0.000000 7 C 2.441400 0.000000 8 C 3.781430 2.943319 0.000000 9 H 3.923323 4.659675 2.637490 0.000000 10 H 3.393904 5.305436 4.572998 2.492970 0.000000 11 H 2.134040 4.572998 5.305436 4.305708 2.458226 12 H 1.090281 2.637491 4.659675 5.013463 4.305708 13 H 3.454921 1.081336 2.708065 4.932390 6.008690 14 H 4.227295 2.708065 1.081336 3.718674 5.563810 15 S 4.216516 3.180592 3.180592 4.684774 5.818049 16 O 5.251505 3.612813 3.612813 5.630697 7.044570 17 O 4.348313 4.052270 4.052277 4.806171 5.521413 18 H 2.700726 1.080427 4.023709 5.614535 5.936235 19 H 4.664159 4.023709 1.080427 2.435966 4.763603 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 5.563810 3.718674 0.000000 14 H 6.008690 4.932390 2.094348 0.000000 15 S 5.818049 4.684775 3.067094 3.067093 0.000000 16 O 7.044571 5.630698 3.089768 3.089768 1.406065 17 O 5.521409 4.806162 4.226492 4.226497 1.404127 18 H 4.763603 2.435966 1.798556 3.731555 3.799353 19 H 5.936235 5.614536 3.731555 1.798556 3.799353 16 17 18 19 16 O 0.000000 17 O 2.639657 0.000000 18 H 4.164655 4.555585 0.000000 19 H 4.164655 4.555596 5.104073 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817871 0.6096571 0.6059867 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2612413338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.114832892870E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-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 -0.000250270 0.000005187 -0.000337594 2 6 -0.000250249 -0.000005189 -0.000337560 3 6 -0.000115714 0.000009215 -0.000123137 4 6 0.000044622 -0.000006365 0.000093582 5 6 0.000044635 0.000006363 0.000093609 6 6 -0.000115717 -0.000009215 -0.000123157 7 6 -0.000375698 -0.000010371 -0.000520398 8 6 -0.000375713 0.000010366 -0.000520421 9 1 -0.000010723 0.000001013 -0.000012640 10 1 0.000017602 0.000001420 0.000019893 11 1 0.000017605 -0.000001420 0.000019900 12 1 -0.000010724 -0.000001013 -0.000012643 13 1 -0.000039103 -0.000001486 -0.000052862 14 1 -0.000039116 0.000001488 -0.000052883 15 16 0.000630750 -0.000000009 0.001103144 16 8 0.000053014 0.000000015 0.000187984 17 8 0.000839404 0.000000002 0.000670205 18 1 -0.000032307 -0.000001000 -0.000047517 19 1 -0.000032298 0.000001000 -0.000047504 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103144 RMS 0.000267549 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 = 0.004653555 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30529 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814946 0.744209 -0.851962 2 6 0 -0.814946 -0.744212 -0.851961 3 6 0 -1.905463 -1.416559 -0.124839 4 6 0 -2.873727 -0.729139 0.510414 5 6 0 -2.873728 0.729136 0.510413 6 6 0 -1.905465 1.416556 -0.124841 7 6 0 0.128397 1.471550 -1.474272 8 6 0 0.128397 -1.471552 -1.474271 9 1 0 -1.890868 -2.506728 -0.129782 10 1 0 -3.680744 -1.229105 1.044509 11 1 0 -3.680745 1.229103 1.044507 12 1 0 -1.890871 2.506725 -0.129786 13 1 0 0.944792 1.046583 -2.041859 14 1 0 0.944791 -1.046586 -2.041860 15 16 0 1.995384 -0.000001 0.670587 16 8 0 3.154758 0.000000 -0.124921 17 8 0 1.623539 0.000010 2.024610 18 1 0 0.138327 2.551889 -1.477272 19 1 0 0.138328 -2.551892 -1.477270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488420 0.000000 3 C 2.527222 1.473087 0.000000 4 C 2.874961 2.468780 1.346710 0.000000 5 C 2.468780 2.874961 2.438255 1.458275 0.000000 6 C 1.473087 2.527222 2.833115 2.438255 1.346710 7 C 1.343946 2.487320 3.781366 4.218383 3.674629 8 C 2.487320 1.343946 2.441430 3.674629 4.218383 9 H 3.499677 2.187605 1.090278 2.129715 3.441901 10 H 3.962747 3.470522 2.134042 1.089266 2.184318 11 H 3.470522 3.962747 3.393895 2.184318 1.089266 12 H 2.187605 3.499677 3.923314 3.441901 2.129715 13 H 2.145685 2.778395 4.226818 4.924264 4.603907 14 H 2.778395 2.145685 3.454823 4.603907 4.924264 15 S 3.281761 3.281761 4.225630 4.926006 4.926007 16 O 4.103778 4.103778 5.254758 6.105565 6.105566 17 O 3.843789 3.843792 4.368141 4.801026 4.801024 18 H 2.137159 3.487696 4.664197 4.877347 4.042993 19 H 3.487696 2.137160 2.700951 4.042993 4.877347 6 7 8 9 10 6 C 0.000000 7 C 2.441430 0.000000 8 C 3.781366 2.943102 0.000000 9 H 3.923314 4.659589 2.637550 0.000000 10 H 3.393895 5.305407 4.573028 2.492977 0.000000 11 H 2.134042 4.573028 5.305407 4.305699 2.458208 12 H 1.090278 2.637550 4.659589 5.013453 4.305699 13 H 3.454823 1.081320 2.707335 4.931838 6.008328 14 H 4.226818 2.707335 1.081320 3.718739 5.563683 15 S 4.225631 3.201799 3.201799 4.693317 5.819703 16 O 5.254759 3.625613 3.625613 5.634009 7.042894 17 O 4.368136 4.079590 4.079597 4.824541 5.532337 18 H 2.700950 1.080389 4.023455 5.614532 5.936380 19 H 4.664197 4.023455 1.080389 2.436268 4.763869 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 H 5.563683 3.718739 0.000000 14 H 6.008328 4.931838 2.093168 0.000000 15 S 5.819704 4.693319 3.091349 3.091351 0.000000 16 O 7.042895 5.634010 3.107079 3.107081 1.406052 17 O 5.532333 4.824533 4.253491 4.253497 1.404154 18 H 4.763869 2.436267 1.798636 3.730706 3.817603 19 H 5.936380 5.614532 3.730706 1.798636 3.817603 16 17 18 19 16 O 0.000000 17 O 2.639150 0.000000 18 H 4.176104 4.580515 0.000000 19 H 4.176104 4.580526 5.103781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5720957 0.6080872 0.6029978 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9666727226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.116021556473E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 -0.000240015 0.000005178 -0.000321676 2 6 -0.000240037 -0.000005181 -0.000321713 3 6 -0.000111056 0.000008890 -0.000117942 4 6 0.000039714 -0.000006004 0.000083875 5 6 0.000039705 0.000006006 0.000083855 6 6 -0.000111049 -0.000008892 -0.000117918 7 6 -0.000361496 -0.000009633 -0.000495548 8 6 -0.000361491 0.000009633 -0.000495534 9 1 -0.000010187 0.000000965 -0.000011919 10 1 0.000016463 0.000001356 0.000018242 11 1 0.000016460 -0.000001357 0.000018235 12 1 -0.000010186 -0.000000965 -0.000011916 13 1 -0.000038010 -0.000001224 -0.000050594 14 1 -0.000037997 0.000001222 -0.000050573 15 16 0.000611445 -0.000000009 0.001063676 16 8 0.000043336 0.000000002 0.000174897 17 8 0.000816448 0.000000012 0.000642515 18 1 -0.000031018 -0.000000885 -0.000044975 19 1 -0.000031029 0.000000885 -0.000044988 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063676 RMS 0.000257440 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 = 0.004738426 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54959 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820356 0.744201 -0.859204 2 6 0 -0.820355 -0.744204 -0.859203 3 6 0 -1.907860 -1.416554 -0.127564 4 6 0 -2.873041 -0.729142 0.512365 5 6 0 -2.873041 0.729140 0.512364 6 6 0 -1.907861 1.416551 -0.127566 7 6 0 0.120321 1.471454 -1.485566 8 6 0 0.120321 -1.471457 -1.485565 9 1 0 -1.893556 -2.506721 -0.132990 10 1 0 -3.677616 -1.229097 1.050132 11 1 0 -3.677617 1.229095 1.050130 12 1 0 -1.893558 2.506718 -0.132992 13 1 0 0.935073 1.046048 -2.055155 14 1 0 0.935074 -1.046051 -2.055154 15 16 0 2.000551 -0.000001 0.679508 16 8 0 3.155648 0.000000 -0.122179 17 8 0 1.637329 0.000010 2.035897 18 1 0 0.130073 2.551757 -1.489318 19 1 0 0.130073 -2.551760 -1.489317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488404 0.000000 3 C 2.527216 1.473098 0.000000 4 C 2.874971 2.468794 1.346707 0.000000 5 C 2.468794 2.874971 2.438255 1.458282 0.000000 6 C 1.473098 2.527216 2.833105 2.438255 1.346707 7 C 1.343912 2.487235 3.781306 4.218361 3.674639 8 C 2.487235 1.343912 2.441454 3.674639 4.218361 9 H 3.499663 2.187605 1.090275 2.129709 3.441899 10 H 3.962752 3.470536 2.134044 1.089261 2.184314 11 H 3.470536 3.962752 3.393886 2.184314 1.089261 12 H 2.187605 3.499663 3.923302 3.441899 2.129709 13 H 2.145447 2.777918 4.226379 4.923941 4.603729 14 H 2.777918 2.145446 3.454728 4.603729 4.923941 15 S 3.298331 3.298331 4.234816 4.930668 4.930668 16 O 4.111648 4.111648 5.257924 6.105685 6.105685 17 O 3.869838 3.869841 4.388118 4.816248 4.816246 18 H 2.137199 3.487652 4.664229 4.877472 4.043187 19 H 3.487652 2.137199 2.701154 4.043187 4.877472 6 7 8 9 10 6 C 0.000000 7 C 2.441454 0.000000 8 C 3.781306 2.942910 0.000000 9 H 3.923302 4.659510 2.637600 0.000000 10 H 3.393886 5.305381 4.573054 2.492984 0.000000 11 H 2.134044 4.573054 5.305381 4.305690 2.458191 12 H 1.090275 2.637600 4.659510 5.013439 4.305690 13 H 3.454728 1.081306 2.706674 4.931332 6.007994 14 H 4.226379 2.706674 1.081306 3.718793 5.563561 15 S 4.234817 3.223041 3.223040 4.701901 5.821480 16 O 5.257924 3.638298 3.638298 5.637218 7.041200 17 O 4.388112 4.106965 4.106972 4.843028 5.543561 18 H 2.701154 1.080354 4.023227 5.614526 5.936511 19 H 4.664229 4.023227 1.080354 2.436540 4.764109 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 H 5.563561 3.718793 0.000000 14 H 6.007994 4.931332 2.092099 0.000000 15 S 5.821480 4.701902 3.115742 3.115741 0.000000 16 O 7.041200 5.637219 3.124351 3.124351 1.406041 17 O 5.543558 4.843018 4.280662 4.280667 1.404180 18 H 4.764109 2.436540 1.798710 3.729936 3.835879 19 H 5.936511 5.614526 3.729936 1.798710 3.835879 16 17 18 19 16 O 0.000000 17 O 2.638671 0.000000 18 H 4.187439 4.605473 0.000000 19 H 4.187440 4.605484 5.103517 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625906 0.6064875 0.6000128 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6738007603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.117164128566E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-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 -0.000230803 0.000005150 -0.000307396 2 6 -0.000230784 -0.000005151 -0.000307366 3 6 -0.000106915 0.000008597 -0.000113366 4 6 0.000035461 -0.000005681 0.000075369 5 6 0.000035471 0.000005678 0.000075390 6 6 -0.000106916 -0.000008597 -0.000113384 7 6 -0.000348344 -0.000009051 -0.000472842 8 6 -0.000348357 0.000009046 -0.000472863 9 1 -0.000009718 0.000000924 -0.000011298 10 1 0.000015462 0.000001297 0.000016781 11 1 0.000015464 -0.000001296 0.000016787 12 1 -0.000009719 -0.000000924 -0.000011301 13 1 -0.000036948 -0.000001006 -0.000048419 14 1 -0.000036961 0.000001009 -0.000048442 15 16 0.000593198 -0.000000002 0.001027175 16 8 0.000034691 0.000000009 0.000163735 17 8 0.000795394 0.000000000 0.000616825 18 1 -0.000029843 -0.000000792 -0.000042699 19 1 -0.000029832 0.000000792 -0.000042687 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027175 RMS 0.000248176 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004843339 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.79389 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825767 0.744192 -0.866394 2 6 0 -0.825767 -0.744195 -0.866393 3 6 0 -1.910264 -1.416548 -0.130286 4 6 0 -2.872414 -0.729145 0.514196 5 6 0 -2.872415 0.729143 0.514195 6 6 0 -1.910266 1.416545 -0.130288 7 6 0 0.112240 1.471368 -1.496769 8 6 0 0.112240 -1.471371 -1.496768 9 1 0 -1.896231 -2.506713 -0.136152 10 1 0 -3.674578 -1.229089 1.055553 11 1 0 -3.674579 1.229087 1.055551 12 1 0 -1.896233 2.506710 -0.136156 13 1 0 0.925298 1.045560 -2.068448 14 1 0 0.925298 -1.045563 -2.068449 15 16 0 2.005753 -0.000001 0.688457 16 8 0 3.156439 0.000000 -0.119531 17 8 0 1.651281 0.000010 2.047187 18 1 0 0.121824 2.551637 -1.501206 19 1 0 0.121825 -2.551640 -1.501204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488387 0.000000 3 C 2.527209 1.473108 0.000000 4 C 2.874981 2.468809 1.346704 0.000000 5 C 2.468809 2.874981 2.438253 1.458288 0.000000 6 C 1.473108 2.527209 2.833092 2.438253 1.346704 7 C 1.343880 2.487156 3.781250 4.218340 3.674648 8 C 2.487156 1.343880 2.441476 3.674648 4.218340 9 H 3.499647 2.187605 1.090271 2.129703 3.441896 10 H 3.962757 3.470551 2.134047 1.089256 2.184309 11 H 3.470551 3.962757 3.393876 2.184309 1.089256 12 H 2.187605 3.499647 3.923287 3.441896 2.129703 13 H 2.145224 2.777479 4.225975 4.923642 4.603563 14 H 2.777478 2.145224 3.454637 4.603563 4.923642 15 S 3.314949 3.314949 4.244070 4.935436 4.935436 16 O 4.119417 4.119417 5.261008 6.105762 6.105763 17 O 3.895964 3.895967 4.408246 4.831723 4.831720 18 H 2.137235 3.487610 4.664257 4.877586 4.043364 19 H 3.487610 2.137235 2.701340 4.043364 4.877586 6 7 8 9 10 6 C 0.000000 7 C 2.441476 0.000000 8 C 3.781250 2.942738 0.000000 9 H 3.923287 4.659437 2.637644 0.000000 10 H 3.393876 5.305356 4.573077 2.492991 0.000000 11 H 2.134047 4.573077 5.305356 4.305680 2.458176 12 H 1.090271 2.637644 4.659437 5.013423 4.305680 13 H 3.454637 1.081293 2.706071 4.930866 6.007685 14 H 4.225975 2.706071 1.081293 3.718838 5.563446 15 S 4.244071 3.244307 3.244307 4.710526 5.823364 16 O 5.261009 3.650871 3.650872 5.640333 7.039480 17 O 4.408241 4.134388 4.134396 4.861632 5.555070 18 H 2.701340 1.080321 4.023022 5.614519 5.936630 19 H 4.664257 4.023022 1.080321 2.436788 4.764328 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 5.563446 3.718838 0.000000 14 H 6.007685 4.930866 2.091123 0.000000 15 S 5.823365 4.710528 3.140239 3.140241 0.000000 16 O 7.039480 5.640334 3.141570 3.141572 1.406031 17 O 5.555066 4.861624 4.307979 4.307986 1.404208 18 H 4.764328 2.436788 1.798778 3.729233 3.854175 19 H 5.936630 5.614519 3.729233 1.798778 3.854174 16 17 18 19 16 O 0.000000 17 O 2.638213 0.000000 18 H 4.198662 4.630457 0.000000 19 H 4.198663 4.630468 5.103277 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532719 0.6048591 0.5970328 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3827165884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.118264380654E-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=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.46D-08 Max=3.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222310 0.000005123 -0.000294309 2 6 -0.000222331 -0.000005126 -0.000294343 3 6 -0.000103220 0.000008327 -0.000109338 4 6 0.000031828 -0.000005419 0.000067917 5 6 0.000031819 0.000005421 0.000067898 6 6 -0.000103215 -0.000008328 -0.000109316 7 6 -0.000336073 -0.000008582 -0.000451949 8 6 -0.000336066 0.000008582 -0.000451933 9 1 -0.000009314 0.000000889 -0.000010772 10 1 0.000014585 0.000001246 0.000015497 11 1 0.000014583 -0.000001246 0.000015492 12 1 -0.000009312 -0.000000890 -0.000010767 13 1 -0.000035944 -0.000000833 -0.000046392 14 1 -0.000035932 0.000000830 -0.000046372 15 16 0.000575713 -0.000000012 0.000993088 16 8 0.000026848 0.000000002 0.000154103 17 8 0.000775804 0.000000015 0.000592724 18 1 -0.000028726 -0.000000719 -0.000040606 19 1 -0.000028737 0.000000718 -0.000040620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993088 RMS 0.000239584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 45 Maximum DWI gradient std dev = 0.004971738 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03819 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831182 0.744182 -0.873537 2 6 0 -0.831182 -0.744185 -0.873536 3 6 0 -1.912680 -1.416540 -0.133010 4 6 0 -2.871841 -0.729148 0.515917 5 6 0 -2.871841 0.729145 0.515916 6 6 0 -1.912680 1.416538 -0.133012 7 6 0 0.104156 1.471289 -1.507882 8 6 0 0.104156 -1.471292 -1.507881 9 1 0 -1.898899 -2.506703 -0.139285 10 1 0 -3.671621 -1.229082 1.060788 11 1 0 -3.671622 1.229079 1.060786 12 1 0 -1.898901 2.506701 -0.139287 13 1 0 0.915476 1.045111 -2.081728 14 1 0 0.915477 -1.045114 -2.081727 15 16 0 2.010981 -0.000001 0.697428 16 8 0 3.157133 0.000000 -0.116967 17 8 0 1.665394 0.000011 2.058475 18 1 0 0.113586 2.551527 -1.512942 19 1 0 0.113587 -2.551530 -1.512941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488368 0.000000 3 C 2.527200 1.473118 0.000000 4 C 2.874991 2.468825 1.346702 0.000000 5 C 2.468825 2.874991 2.438250 1.458293 0.000000 6 C 1.473118 2.527200 2.833078 2.438250 1.346702 7 C 1.343851 2.487082 3.781198 4.218322 3.674656 8 C 2.487082 1.343851 2.441494 3.674656 4.218322 9 H 3.499629 2.187605 1.090268 2.129697 3.441892 10 H 3.962761 3.470566 2.134050 1.089250 2.184304 11 H 3.470566 3.962761 3.393867 2.184304 1.089250 12 H 2.187605 3.499629 3.923270 3.441892 2.129697 13 H 2.145017 2.777071 4.225600 4.923365 4.603408 14 H 2.777071 2.145017 3.454551 4.603408 4.923365 15 S 3.331611 3.331611 4.253390 4.940299 4.940299 16 O 4.127089 4.127089 5.264014 6.105794 6.105794 17 O 3.922165 3.922169 4.428525 4.847438 4.847435 18 H 2.137269 3.487570 4.664281 4.877691 4.043528 19 H 3.487570 2.137269 2.701511 4.043528 4.877691 6 7 8 9 10 6 C 0.000000 7 C 2.441494 0.000000 8 C 3.781198 2.942582 0.000000 9 H 3.923270 4.659369 2.637682 0.000000 10 H 3.393867 5.305333 4.573097 2.492997 0.000000 11 H 2.134050 4.573097 5.305333 4.305669 2.458161 12 H 1.090268 2.637682 4.659369 5.013404 4.305669 13 H 3.454551 1.081281 2.705518 4.930434 6.007397 14 H 4.225600 2.705518 1.081281 3.718876 5.563336 15 S 4.253390 3.265589 3.265588 4.719196 5.825344 16 O 5.264013 3.663332 3.663333 5.643361 7.037728 17 O 4.428519 4.161854 4.161862 4.880364 5.566846 18 H 2.701511 1.080290 4.022833 5.614510 5.936740 19 H 4.664281 4.022833 1.080290 2.437015 4.764530 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 5.563336 3.718876 0.000000 14 H 6.007397 4.930434 2.090225 0.000000 15 S 5.825345 4.719197 3.164822 3.164822 0.000000 16 O 7.037729 5.643361 3.158729 3.158729 1.406024 17 O 5.566842 4.880353 4.335423 4.335428 1.404237 18 H 4.764530 2.437015 1.798842 3.728588 3.872485 19 H 5.936740 5.614510 3.728588 1.798842 3.872484 16 17 18 19 16 O 0.000000 17 O 2.637770 0.000000 18 H 4.209776 4.655466 0.000000 19 H 4.209777 4.655478 5.103056 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441391 0.6032029 0.5940591 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0935068011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.119325281604E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.71D-09 Max=7.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000214471 0.000005070 -0.000282290 2 6 -0.000214451 -0.000005071 -0.000282259 3 6 -0.000099839 0.000008082 -0.000105682 4 6 0.000028657 -0.000005181 0.000061264 5 6 0.000028667 0.000005178 0.000061286 6 6 -0.000099839 -0.000008082 -0.000105699 7 6 -0.000324407 -0.000008197 -0.000432420 8 6 -0.000324421 0.000008192 -0.000432444 9 1 -0.000008948 0.000000859 -0.000010302 10 1 0.000013804 0.000001202 0.000014339 11 1 0.000013807 -0.000001202 0.000014343 12 1 -0.000008950 -0.000000859 -0.000010306 13 1 -0.000034938 -0.000000688 -0.000044421 14 1 -0.000034950 0.000000691 -0.000044441 15 16 0.000558770 -0.000000010 0.000960917 16 8 0.000019599 0.000000014 0.000145652 17 8 0.000757281 0.000000003 0.000569854 18 1 -0.000027691 -0.000000659 -0.000038701 19 1 -0.000027681 0.000000659 -0.000038689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960917 RMS 0.000231513 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005120564 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.28250 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836602 0.744172 -0.880636 2 6 0 -0.836601 -0.744175 -0.880636 3 6 0 -1.915105 -1.416532 -0.135740 4 6 0 -2.871316 -0.729150 0.517535 5 6 0 -2.871317 0.729147 0.517534 6 6 0 -1.915107 1.416529 -0.135742 7 6 0 0.096073 1.471217 -1.518905 8 6 0 0.096073 -1.471220 -1.518905 9 1 0 -1.901564 -2.506693 -0.142394 10 1 0 -3.668736 -1.229074 1.065852 11 1 0 -3.668737 1.229072 1.065850 12 1 0 -1.901567 2.506691 -0.142398 13 1 0 0.905619 1.044696 -2.094977 14 1 0 0.905618 -1.044699 -2.094978 15 16 0 2.016232 -0.000001 0.706420 16 8 0 3.157729 0.000000 -0.114478 17 8 0 1.679665 0.000010 2.069758 18 1 0 0.105360 2.551424 -1.524535 19 1 0 0.105361 -2.551427 -1.524534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527189 1.473128 0.000000 4 C 2.875000 2.468840 1.346700 0.000000 5 C 2.468840 2.875000 2.438247 1.458297 0.000000 6 C 1.473128 2.527189 2.833062 2.438247 1.346700 7 C 1.343824 2.487013 3.781148 4.218305 3.674664 8 C 2.487013 1.343824 2.441511 3.674664 4.218305 9 H 3.499610 2.187605 1.090265 2.129691 3.441887 10 H 3.962765 3.470580 2.134053 1.089245 2.184299 11 H 3.470580 3.962765 3.393857 2.184299 1.089245 12 H 2.187605 3.499610 3.923252 3.441887 2.129691 13 H 2.144824 2.776692 4.225250 4.923107 4.603262 14 H 2.776691 2.144824 3.454469 4.603262 4.923107 15 S 3.348313 3.348313 4.262770 4.945246 4.945247 16 O 4.134667 4.134667 5.266941 6.105774 6.105775 17 O 3.948443 3.948446 4.448953 4.863383 4.863381 18 H 2.137301 3.487530 4.664301 4.877788 4.043679 19 H 3.487530 2.137301 2.701670 4.043679 4.877788 6 7 8 9 10 6 C 0.000000 7 C 2.441511 0.000000 8 C 3.781148 2.942437 0.000000 9 H 3.923252 4.659304 2.637716 0.000000 10 H 3.393857 5.305312 4.573116 2.493003 0.000000 11 H 2.134053 4.573116 5.305312 4.305658 2.458146 12 H 1.090265 2.637716 4.659304 5.013384 4.305658 13 H 3.454469 1.081269 2.705006 4.930033 6.007129 14 H 4.225250 2.705006 1.081269 3.718909 5.563232 15 S 4.262771 3.286878 3.286878 4.727908 5.827407 16 O 5.266941 3.675681 3.675682 5.646303 7.035938 17 O 4.448948 4.189357 4.189365 4.899222 5.578877 18 H 2.701670 1.080261 4.022658 5.614500 5.936840 19 H 4.664301 4.022658 1.080261 2.437224 4.764716 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 5.563232 3.718909 0.000000 14 H 6.007128 4.930033 2.089395 0.000000 15 S 5.827408 4.727911 3.189464 3.189466 0.000000 16 O 7.035938 5.646304 3.175810 3.175812 1.406019 17 O 5.578873 4.899214 4.362973 4.362980 1.404267 18 H 4.764716 2.437224 1.798901 3.727991 3.890805 19 H 5.936840 5.614500 3.727991 1.798901 3.890804 16 17 18 19 16 O 0.000000 17 O 2.637339 0.000000 18 H 4.220779 4.680501 0.000000 19 H 4.220781 4.680512 5.102850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351915 0.6015201 0.5910928 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8062527695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.120349104783E-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 -0.000207025 0.000005017 -0.000270966 2 6 -0.000207047 -0.000005019 -0.000271001 3 6 -0.000096713 0.000007859 -0.000102365 4 6 0.000025913 -0.000004989 0.000055325 5 6 0.000025905 0.000004991 0.000055307 6 6 -0.000096709 -0.000007860 -0.000102344 7 6 -0.000313230 -0.000007878 -0.000414033 8 6 -0.000313222 0.000007879 -0.000414016 9 1 -0.000008621 0.000000832 -0.000009897 10 1 0.000013108 0.000001162 0.000013294 11 1 0.000013106 -0.000001162 0.000013291 12 1 -0.000008619 -0.000000833 -0.000009892 13 1 -0.000033961 -0.000000573 -0.000042560 14 1 -0.000033950 0.000000570 -0.000042541 15 16 0.000542149 -0.000000011 0.000930208 16 8 0.000012782 0.000000003 0.000138091 17 8 0.000739498 0.000000013 0.000547915 18 1 -0.000026678 -0.000000611 -0.000036901 19 1 -0.000026689 0.000000611 -0.000036914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930208 RMS 0.000223832 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005292799 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52680 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842025 0.744161 -0.887695 2 6 0 -0.842025 -0.744164 -0.887694 3 6 0 -1.917544 -1.416523 -0.138480 4 6 0 -2.870835 -0.729152 0.519056 5 6 0 -2.870836 0.729149 0.519055 6 6 0 -1.917545 1.416521 -0.138481 7 6 0 0.087995 1.471149 -1.529840 8 6 0 0.087995 -1.471152 -1.529839 9 1 0 -1.904231 -2.506682 -0.145491 10 1 0 -3.665916 -1.229067 1.070757 11 1 0 -3.665917 1.229065 1.070756 12 1 0 -1.904232 2.506680 -0.145493 13 1 0 0.895734 1.044309 -2.108187 14 1 0 0.895734 -1.044312 -2.108186 15 16 0 2.021501 -0.000001 0.715431 16 8 0 3.158226 0.000000 -0.112058 17 8 0 1.694094 0.000011 2.081032 18 1 0 0.097150 2.551326 -1.535991 19 1 0 0.097150 -2.551330 -1.535990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488326 0.000000 3 C 2.527177 1.473137 0.000000 4 C 2.875008 2.468855 1.346698 0.000000 5 C 2.468855 2.875008 2.438243 1.458301 0.000000 6 C 1.473137 2.527177 2.833044 2.438243 1.346698 7 C 1.343800 2.486946 3.781101 4.218290 3.674672 8 C 2.486946 1.343800 2.441527 3.674672 4.218290 9 H 3.499590 2.187606 1.090263 2.129686 3.441882 10 H 3.962768 3.470594 2.134057 1.089240 2.184294 11 H 3.470594 3.962768 3.393847 2.184294 1.089240 12 H 2.187606 3.499590 3.923232 3.441882 2.129686 13 H 2.144643 2.776336 4.224923 4.922866 4.603126 14 H 2.776336 2.144643 3.454391 4.603126 4.922866 15 S 3.365051 3.365051 4.272210 4.950270 4.950271 16 O 4.142149 4.142150 5.269790 6.105698 6.105698 17 O 3.974795 3.974799 4.469534 4.879552 4.879549 18 H 2.137331 3.487492 4.664318 4.877878 4.043821 19 H 3.487492 2.137331 2.701817 4.043821 4.877878 6 7 8 9 10 6 C 0.000000 7 C 2.441527 0.000000 8 C 3.781101 2.942301 0.000000 9 H 3.923232 4.659241 2.637747 0.000000 10 H 3.393847 5.305292 4.573134 2.493009 0.000000 11 H 2.134057 4.573134 5.305292 4.305647 2.458133 12 H 1.090263 2.637747 4.659241 5.013362 4.305647 13 H 3.454391 1.081259 2.704528 4.929657 6.006877 14 H 4.224923 2.704528 1.081259 3.718939 5.563135 15 S 4.272210 3.308167 3.308167 4.736667 5.829543 16 O 5.269789 3.687914 3.687915 5.649164 7.034101 17 O 4.469527 4.216894 4.216902 4.918217 5.591153 18 H 2.701817 1.080234 4.022494 5.614488 5.936934 19 H 4.664318 4.022494 1.080234 2.437419 4.764890 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 H 5.563135 3.718939 0.000000 14 H 6.006877 4.929657 2.088621 0.000000 15 S 5.829544 4.736668 3.214149 3.214148 0.000000 16 O 7.034101 5.649163 3.192802 3.192803 1.406016 17 O 5.591149 4.918206 4.390614 4.390619 1.404301 18 H 4.764890 2.437419 1.798957 3.727433 3.909130 19 H 5.936934 5.614488 3.727433 1.798957 3.909130 16 17 18 19 16 O 0.000000 17 O 2.636916 0.000000 18 H 4.231671 4.705560 0.000000 19 H 4.231673 4.705572 5.102656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264281 0.5998118 0.5881350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5210318176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.121337531968E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199931 0.000004962 -0.000260287 2 6 -0.000199912 -0.000004962 -0.000260256 3 6 -0.000093755 0.000007657 -0.000099225 4 6 0.000023477 -0.000004843 0.000049885 5 6 0.000023487 0.000004840 0.000049905 6 6 -0.000093754 -0.000007657 -0.000099240 7 6 -0.000302336 -0.000007605 -0.000396428 8 6 -0.000302352 0.000007601 -0.000396454 9 1 -0.000008319 0.000000809 -0.000009524 10 1 0.000012468 0.000001127 0.000012325 11 1 0.000012469 -0.000001127 0.000012328 12 1 -0.000008322 -0.000000809 -0.000009530 13 1 -0.000032960 -0.000000474 -0.000040723 14 1 -0.000032972 0.000000477 -0.000040742 15 16 0.000525685 -0.000000012 0.000900572 16 8 0.000006252 0.000000013 0.000131190 17 8 0.000722186 0.000000004 0.000526638 18 1 -0.000025711 -0.000000574 -0.000035222 19 1 -0.000025701 0.000000574 -0.000035211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900572 RMS 0.000216431 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005492521 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.77110 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847453 0.744150 -0.894715 2 6 0 -0.847453 -0.744153 -0.894715 3 6 0 -1.919996 -1.416514 -0.141231 4 6 0 -2.870395 -0.729153 0.520486 5 6 0 -2.870396 0.729151 0.520485 6 6 0 -1.919997 1.416512 -0.141233 7 6 0 0.079924 1.471084 -1.540684 8 6 0 0.079923 -1.471087 -1.540684 9 1 0 -1.906902 -2.506671 -0.148580 10 1 0 -3.663156 -1.229061 1.075514 11 1 0 -3.663157 1.229058 1.075512 12 1 0 -1.906904 2.506668 -0.148584 13 1 0 0.885832 1.043945 -2.121341 14 1 0 0.885831 -1.043949 -2.121343 15 16 0 2.026783 -0.000001 0.724460 16 8 0 3.158621 0.000001 -0.109704 17 8 0 1.708682 0.000011 2.092294 18 1 0 0.088959 2.551234 -1.547315 19 1 0 0.088959 -2.551237 -1.547314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527164 1.473145 0.000000 4 C 2.875015 2.468869 1.346697 0.000000 5 C 2.468869 2.875015 2.438238 1.458304 0.000000 6 C 1.473145 2.527164 2.833026 2.438238 1.346697 7 C 1.343777 2.486881 3.781055 4.218276 3.674680 8 C 2.486881 1.343777 2.441542 3.674680 4.218276 9 H 3.499569 2.187606 1.090260 2.129680 3.441876 10 H 3.962770 3.470608 2.134060 1.089235 2.184289 11 H 3.470608 3.962770 3.393837 2.184289 1.089235 12 H 2.187606 3.499569 3.923211 3.441876 2.129680 13 H 2.144473 2.776002 4.224615 4.922639 4.602998 14 H 2.776002 2.144473 3.454318 4.602998 4.922639 15 S 3.381822 3.381822 4.281705 4.955364 4.955364 16 O 4.149534 4.149534 5.272557 6.105558 6.105558 17 O 4.001224 4.001228 4.490265 4.895939 4.895936 18 H 2.137359 3.487453 4.664332 4.877962 4.043954 19 H 3.487453 2.137359 2.701956 4.043954 4.877962 6 7 8 9 10 6 C 0.000000 7 C 2.441542 0.000000 8 C 3.781055 2.942172 0.000000 9 H 3.923211 4.659181 2.637776 0.000000 10 H 3.393837 5.305273 4.573151 2.493014 0.000000 11 H 2.134060 4.573151 5.305273 4.305637 2.458119 12 H 1.090260 2.637776 4.659181 5.013339 4.305637 13 H 3.454318 1.081249 2.704079 4.929303 6.006641 14 H 4.224615 2.704079 1.081249 3.718966 5.563042 15 S 4.281706 3.329449 3.329450 4.745468 5.831744 16 O 5.272557 3.700023 3.700025 5.651941 7.032210 17 O 4.490260 4.244461 4.244469 4.937350 5.603669 18 H 2.701956 1.080208 4.022337 5.614474 5.937021 19 H 4.664332 4.022337 1.080208 2.437602 4.765054 11 12 13 14 15 11 H 0.000000 12 H 2.493014 0.000000 13 H 5.563042 3.718966 0.000000 14 H 6.006641 4.929303 2.087894 0.000000 15 S 5.831745 4.745471 3.238854 3.238856 0.000000 16 O 7.032210 5.651941 3.209685 3.209688 1.406017 17 O 5.603665 4.937341 4.418326 4.418334 1.404336 18 H 4.765054 2.437602 1.799009 3.726909 3.927458 19 H 5.937021 5.614474 3.726909 1.799009 3.927457 16 17 18 19 16 O 0.000000 17 O 2.636497 0.000000 18 H 4.242446 4.730645 0.000000 19 H 4.242448 4.730657 5.102471 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178482 0.5980789 0.5851868 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2379173826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.chk" B after Tr= -0.000373 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122291752791E-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=6.44D-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 -0.000192989 0.000004895 -0.000249937 2 6 -0.000193007 -0.000004897 -0.000249967 3 6 -0.000090924 0.000007459 -0.000096290 4 6 0.000021303 -0.000004676 0.000044914 5 6 0.000021295 0.000004677 0.000044897 6 6 -0.000090919 -0.000007460 -0.000096269 7 6 -0.000291634 -0.000007369 -0.000379477 8 6 -0.000291627 0.000007371 -0.000379461 9 1 -0.000008040 0.000000788 -0.000009191 10 1 0.000011881 0.000001094 0.000011428 11 1 0.000011879 -0.000001094 0.000011426 12 1 -0.000008036 -0.000000788 -0.000009183 13 1 -0.000031967 -0.000000393 -0.000038964 14 1 -0.000031957 0.000000389 -0.000038946 15 16 0.000509282 -0.000000015 0.000871708 16 8 -0.000000138 0.000000005 0.000124773 17 8 0.000705117 0.000000015 0.000505761 18 1 -0.000024754 -0.000000541 -0.000033606 19 1 -0.000024765 0.000000541 -0.000033617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871708 RMS 0.000209220 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005718126 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01541 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852883 0.744138 -0.901698 2 6 0 -0.852883 -0.744141 -0.901698 3 6 0 -1.922462 -1.416505 -0.143998 4 6 0 -2.869994 -0.729154 0.521828 5 6 0 -2.869995 0.729152 0.521827 6 6 0 -1.922462 1.416502 -0.143999 7 6 0 0.071863 1.471022 -1.551439 8 6 0 0.071864 -1.471025 -1.551439 9 1 0 -1.909581 -2.506659 -0.151671 10 1 0 -3.660453 -1.229054 1.080126 11 1 0 -3.660453 1.229052 1.080125 12 1 0 -1.909582 2.506656 -0.151673 13 1 0 0.875921 1.043602 -2.134434 14 1 0 0.875921 -1.043605 -2.134433 15 16 0 2.032076 -0.000001 0.733506 16 8 0 3.158908 0.000001 -0.107414 17 8 0 1.723432 0.000011 2.103545 18 1 0 0.080788 2.551145 -1.558511 19 1 0 0.080788 -2.551149 -1.558510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527150 1.473153 0.000000 4 C 2.875022 2.468884 1.346697 0.000000 5 C 2.468884 2.875022 2.438234 1.458306 0.000000 6 C 1.473153 2.527150 2.833007 2.438234 1.346697 7 C 1.343756 2.486819 3.781010 4.218262 3.674688 8 C 2.486819 1.343756 2.441556 3.674688 4.218262 9 H 3.499548 2.187606 1.090257 2.129676 3.441870 10 H 3.962772 3.470621 2.134064 1.089230 2.184283 11 H 3.470621 3.962772 3.393827 2.184283 1.089230 12 H 2.187606 3.499548 3.923190 3.441870 2.129676 13 H 2.144314 2.775685 4.224324 4.922426 4.602878 14 H 2.775685 2.144314 3.454249 4.602878 4.922426 15 S 3.398621 3.398621 4.291254 4.960521 4.960521 16 O 4.156813 4.156814 5.275239 6.105348 6.105348 17 O 4.027730 4.027735 4.511154 4.912543 4.912540 18 H 2.137386 3.487414 4.664344 4.878042 4.044080 19 H 3.487414 2.137386 2.702087 4.044080 4.878042 6 7 8 9 10 6 C 0.000000 7 C 2.441556 0.000000 8 C 3.781010 2.942047 0.000000 9 H 3.923190 4.659122 2.637804 0.000000 10 H 3.393827 5.305255 4.573168 2.493020 0.000000 11 H 2.134064 4.573168 5.305255 4.305626 2.458106 12 H 1.090257 2.637804 4.659122 5.013316 4.305626 13 H 3.454249 1.081240 2.703653 4.928968 6.006417 14 H 4.224324 2.703653 1.081240 3.718991 5.562955 15 S 4.291255 3.350718 3.350718 4.754317 5.834004 16 O 5.275238 3.712001 3.712003 5.654633 7.030256 17 O 4.511146 4.272055 4.272064 4.956630 5.616423 18 H 2.702087 1.080184 4.022187 5.614459 5.937103 19 H 4.664344 4.022187 1.080184 2.437774 4.765209 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 5.562955 3.718991 0.000000 14 H 6.006417 4.928968 2.087207 0.000000 15 S 5.834004 4.754318 3.263568 3.263568 0.000000 16 O 7.030256 5.654632 3.226444 3.226445 1.406021 17 O 5.616418 4.956618 4.446101 4.446107 1.404375 18 H 4.765209 2.437774 1.799058 3.726413 3.945784 19 H 5.937103 5.614459 3.726413 1.799058 3.945784 16 17 18 19 16 O 0.000000 17 O 2.636082 0.000000 18 H 4.253098 4.755756 0.000000 19 H 4.253100 4.755769 5.102294 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094512 0.5963222 0.5822491 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9569833831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.123212557966E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186194 0.000004809 -0.000239928 2 6 -0.000186179 -0.000004810 -0.000239903 3 6 -0.000088166 0.000007270 -0.000093412 4 6 0.000019301 -0.000004537 0.000040249 5 6 0.000019310 0.000004535 0.000040268 6 6 -0.000088166 -0.000007271 -0.000093429 7 6 -0.000280987 -0.000007147 -0.000362920 8 6 -0.000281001 0.000007142 -0.000362944 9 1 -0.000007767 0.000000768 -0.000008867 10 1 0.000011324 0.000001065 0.000010578 11 1 0.000011325 -0.000001065 0.000010580 12 1 -0.000007771 -0.000000767 -0.000008874 13 1 -0.000030930 -0.000000320 -0.000037200 14 1 -0.000030940 0.000000324 -0.000037217 15 16 0.000492787 -0.000000014 0.000843295 16 8 -0.000006411 0.000000013 0.000118659 17 8 0.000688103 0.000000006 0.000485191 18 1 -0.000023824 -0.000000515 -0.000032067 19 1 -0.000023814 0.000000515 -0.000032058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843295 RMS 0.000202126 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005962856 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25971 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858316 0.744126 -0.908645 2 6 0 -0.858316 -0.744129 -0.908645 3 6 0 -1.924942 -1.416495 -0.146781 4 6 0 -2.869631 -0.729155 0.523083 5 6 0 -2.869631 0.729153 0.523082 6 6 0 -1.924943 1.416493 -0.146783 7 6 0 0.063819 1.470961 -1.562101 8 6 0 0.063818 -1.470964 -1.562102 9 1 0 -1.912268 -2.506647 -0.154766 10 1 0 -3.657804 -1.229048 1.084600 11 1 0 -3.657805 1.229046 1.084598 12 1 0 -1.912270 2.506644 -0.154769 13 1 0 0.866013 1.043276 -2.147448 14 1 0 0.866012 -1.043279 -2.147450 15 16 0 2.037375 -0.000002 0.742569 16 8 0 3.159079 0.000001 -0.105189 17 8 0 1.738347 0.000011 2.114781 18 1 0 0.072642 2.551060 -1.569581 19 1 0 0.072642 -2.551063 -1.569581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488255 0.000000 3 C 2.527135 1.473161 0.000000 4 C 2.875029 2.468898 1.346696 0.000000 5 C 2.468898 2.875029 2.438229 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438229 1.346696 7 C 1.343736 2.486757 3.780966 4.218250 3.674697 8 C 2.486757 1.343736 2.441570 3.674697 4.218250 9 H 3.499525 2.187606 1.090255 2.129671 3.441863 10 H 3.962773 3.470634 2.134068 1.089225 2.184277 11 H 3.470634 3.962773 3.393817 2.184277 1.089225 12 H 2.187606 3.499525 3.923168 3.441863 2.129671 13 H 2.144163 2.775385 4.224047 4.922224 4.602765 14 H 2.775385 2.144163 3.454184 4.602765 4.922223 15 S 3.415445 3.415444 4.300854 4.965737 4.965738 16 O 4.163980 4.163981 5.277827 6.105059 6.105058 17 O 4.054316 4.054320 4.532200 4.929365 4.929363 18 H 2.137412 3.487376 4.664354 4.878117 4.044201 19 H 3.487376 2.137412 2.702211 4.044201 4.878117 6 7 8 9 10 6 C 0.000000 7 C 2.441570 0.000000 8 C 3.780966 2.941925 0.000000 9 H 3.923168 4.659064 2.637831 0.000000 10 H 3.393817 5.305238 4.573185 2.493026 0.000000 11 H 2.134068 4.573185 5.305238 4.305615 2.458094 12 H 1.090255 2.637831 4.659064 5.013292 4.305615 13 H 3.454184 1.081232 2.703248 4.928649 6.006206 14 H 4.224047 2.703248 1.081232 3.719016 5.562873 15 S 4.300856 3.371967 3.371967 4.763209 5.836317 16 O 5.277827 3.723836 3.723839 5.657235 7.028233 17 O 4.532194 4.299675 4.299684 4.976060 5.629414 18 H 2.702211 1.080161 4.022041 5.614443 5.937181 19 H 4.664354 4.022041 1.080160 2.437939 4.765357 11 12 13 14 15 11 H 0.000000 12 H 2.493026 0.000000 13 H 5.562873 3.719015 0.000000 14 H 6.006206 4.928649 2.086555 0.000000 15 S 5.836318 4.763212 3.288269 3.288271 0.000000 16 O 7.028232 5.657235 3.243054 3.243058 1.406028 17 O 5.629410 4.976050 4.473921 4.473929 1.404416 18 H 4.765357 2.437938 1.799105 3.725941 3.964105 19 H 5.937181 5.614443 3.725941 1.799105 3.964104 16 17 18 19 16 O 0.000000 17 O 2.635668 0.000000 18 H 4.263618 4.780894 0.000000 19 H 4.263621 4.780907 5.102123 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012366 0.5945427 0.5793229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6782998486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.chk" B after Tr= -0.000375 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124100424355E-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 -0.000179403 0.000004740 -0.000230048 2 6 -0.000179420 -0.000004741 -0.000230078 3 6 -0.000085454 0.000007094 -0.000090622 4 6 0.000017448 -0.000004426 0.000035880 5 6 0.000017441 0.000004427 0.000035864 6 6 -0.000085451 -0.000007096 -0.000090603 7 6 -0.000270357 -0.000006937 -0.000346692 8 6 -0.000270349 0.000006939 -0.000346675 9 1 -0.000007514 0.000000748 -0.000008572 10 1 0.000010793 0.000001036 0.000009771 11 1 0.000010793 -0.000001036 0.000009770 12 1 -0.000007510 -0.000000748 -0.000008565 13 1 -0.000029888 -0.000000264 -0.000035491 14 1 -0.000029880 0.000000259 -0.000035476 15 16 0.000476184 -0.000000016 0.000815166 16 8 -0.000012676 0.000000005 0.000112741 17 8 0.000671003 0.000000015 0.000464735 18 1 -0.000022875 -0.000000494 -0.000030549 19 1 -0.000022885 0.000000494 -0.000030558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815166 RMS 0.000195095 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006243087 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.50401 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863750 0.744113 -0.915555 2 6 0 -0.863750 -0.744117 -0.915555 3 6 0 -1.927438 -1.416486 -0.149584 4 6 0 -2.869304 -0.729156 0.524253 5 6 0 -2.869305 0.729153 0.524252 6 6 0 -1.927438 1.416483 -0.149585 7 6 0 0.055792 1.470902 -1.572670 8 6 0 0.055792 -1.470905 -1.572670 9 1 0 -1.914969 -2.506635 -0.157871 10 1 0 -3.655210 -1.229042 1.088936 11 1 0 -3.655210 1.229039 1.088934 12 1 0 -1.914969 2.506632 -0.157873 13 1 0 0.856114 1.042964 -2.160378 14 1 0 0.856114 -1.042967 -2.160378 15 16 0 2.042678 -0.000002 0.751650 16 8 0 3.159127 0.000001 -0.103033 17 8 0 1.753433 0.000012 2.126002 18 1 0 0.064525 2.550976 -1.580528 19 1 0 0.064524 -2.550980 -1.580527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527120 1.473168 0.000000 4 C 2.875034 2.468911 1.346696 0.000000 5 C 2.468911 2.875034 2.438224 1.458309 0.000000 6 C 1.473168 2.527120 2.832968 2.438224 1.346696 7 C 1.343718 2.486697 3.780923 4.218238 3.674706 8 C 2.486697 1.343718 2.441585 3.674706 4.218238 9 H 3.499502 2.187606 1.090252 2.129667 3.441857 10 H 3.962773 3.470646 2.134072 1.089219 2.184271 11 H 3.470646 3.962773 3.393807 2.184271 1.089219 12 H 2.187606 3.499502 3.923147 3.441857 2.129667 13 H 2.144021 2.775098 4.223783 4.922032 4.602658 14 H 2.775098 2.144021 3.454123 4.602658 4.922032 15 S 3.432288 3.432288 4.310507 4.971011 4.971011 16 O 4.171023 4.171024 5.280317 6.104682 6.104682 17 O 4.080981 4.080985 4.553413 4.946412 4.946408 18 H 2.137437 3.487337 4.664362 4.878189 4.044316 19 H 3.487337 2.137437 2.702330 4.044316 4.878189 6 7 8 9 10 6 C 0.000000 7 C 2.441585 0.000000 8 C 3.780923 2.941806 0.000000 9 H 3.923147 4.659008 2.637857 0.000000 10 H 3.393807 5.305221 4.573202 2.493032 0.000000 11 H 2.134072 4.573202 5.305221 4.305604 2.458081 12 H 1.090252 2.637857 4.659008 5.013268 4.305604 13 H 3.454123 1.081224 2.702860 4.928345 6.006004 14 H 4.223783 2.702860 1.081224 3.719039 5.562796 15 S 4.310507 3.393189 3.393189 4.772149 5.838683 16 O 5.280316 3.735515 3.735517 5.659742 7.026131 17 O 4.553405 4.327317 4.327326 4.995651 5.642650 18 H 2.702330 1.080139 4.021898 5.614426 5.937255 19 H 4.664362 4.021898 1.080139 2.438095 4.765498 11 12 13 14 15 11 H 0.000000 12 H 2.493032 0.000000 13 H 5.562796 3.719039 0.000000 14 H 6.006004 4.928345 2.085931 0.000000 15 S 5.838684 4.772150 3.312947 3.312947 0.000000 16 O 7.026131 5.659741 3.259496 3.259498 1.406037 17 O 5.642645 4.995639 4.501776 4.501782 1.404460 18 H 4.765498 2.438096 1.799150 3.725489 3.982415 19 H 5.937255 5.614426 3.725489 1.799150 3.982415 16 17 18 19 16 O 0.000000 17 O 2.635256 0.000000 18 H 4.273995 4.806058 0.000000 19 H 4.273998 4.806072 5.101956 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932045 0.5927409 0.5764090 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4019386957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.124955593274E-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 -0.000172630 0.000004640 -0.000220307 2 6 -0.000172617 -0.000004642 -0.000220283 3 6 -0.000082760 0.000006916 -0.000087828 4 6 0.000015667 -0.000004314 0.000031696 5 6 0.000015676 0.000004313 0.000031713 6 6 -0.000082760 -0.000006917 -0.000087843 7 6 -0.000259638 -0.000006728 -0.000330619 8 6 -0.000259652 0.000006723 -0.000330641 9 1 -0.000007258 0.000000731 -0.000008275 10 1 0.000010274 0.000001009 0.000008992 11 1 0.000010274 -0.000001009 0.000008992 12 1 -0.000007261 -0.000000730 -0.000008281 13 1 -0.000028795 -0.000000207 -0.000033764 14 1 -0.000028803 0.000000212 -0.000033778 15 16 0.000459428 -0.000000016 0.000787151 16 8 -0.000018972 0.000000012 0.000106945 17 8 0.000653715 0.000000008 0.000444294 18 1 -0.000021948 -0.000000474 -0.000029084 19 1 -0.000021940 0.000000474 -0.000029078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787151 RMS 0.000188086 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006553339 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74832 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869182 0.744101 -0.922428 2 6 0 -0.869181 -0.744104 -0.922427 3 6 0 -1.929949 -1.416476 -0.152407 4 6 0 -2.869016 -0.729156 0.525337 5 6 0 -2.869017 0.729154 0.525336 6 6 0 -1.929950 1.416473 -0.152409 7 6 0 0.047791 1.470843 -1.583140 8 6 0 0.047790 -1.470846 -1.583140 9 1 0 -1.917681 -2.506623 -0.160988 10 1 0 -3.652671 -1.229035 1.093134 11 1 0 -3.652673 1.229033 1.093132 12 1 0 -1.917683 2.506620 -0.160991 13 1 0 0.846237 1.042665 -2.173207 14 1 0 0.846235 -1.042668 -2.173209 15 16 0 2.047983 -0.000002 0.760749 16 8 0 3.159042 0.000002 -0.100949 17 8 0 1.768696 0.000012 2.137207 18 1 0 0.056439 2.550895 -1.591350 19 1 0 0.056438 -2.550898 -1.591350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527103 1.473175 0.000000 4 C 2.875039 2.468924 1.346697 0.000000 5 C 2.468924 2.875039 2.438219 1.458310 0.000000 6 C 1.473175 2.527103 2.832949 2.438219 1.346697 7 C 1.343701 2.486638 3.780881 4.218226 3.674716 8 C 2.486638 1.343701 2.441599 3.674716 4.218226 9 H 3.499478 2.187605 1.090250 2.129664 3.441850 10 H 3.962773 3.470657 2.134075 1.089214 2.184265 11 H 3.470657 3.962773 3.393797 2.184265 1.089214 12 H 2.187605 3.499478 3.923125 3.441850 2.129664 13 H 2.143886 2.774825 4.223531 4.921849 4.602557 14 H 2.774824 2.143886 3.454066 4.602557 4.921849 15 S 3.449148 3.449147 4.320208 4.976341 4.976341 16 O 4.177929 4.177930 5.282697 6.104211 6.104210 17 O 4.107729 4.107733 4.574795 4.963687 4.963684 18 H 2.137460 3.487298 4.664368 4.878257 4.044427 19 H 3.487298 2.137460 2.702445 4.044427 4.878257 6 7 8 9 10 6 C 0.000000 7 C 2.441599 0.000000 8 C 3.780881 2.941689 0.000000 9 H 3.923125 4.658952 2.637883 0.000000 10 H 3.393797 5.305205 4.573219 2.493039 0.000000 11 H 2.134075 4.573219 5.305205 4.305594 2.458069 12 H 1.090250 2.637883 4.658952 5.013243 4.305594 13 H 3.454066 1.081218 2.702487 4.928054 6.005812 14 H 4.223531 2.702487 1.081218 3.719063 5.562723 15 S 4.320210 3.414377 3.414377 4.781133 5.841101 16 O 5.282696 3.747019 3.747022 5.662145 7.023945 17 O 4.574789 4.354979 4.354989 5.015406 5.656136 18 H 2.702444 1.080118 4.021759 5.614408 5.937325 19 H 4.664368 4.021759 1.080118 2.438246 4.765634 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 H 5.562723 3.719063 0.000000 14 H 6.005812 4.928054 2.085333 0.000000 15 S 5.841102 4.781136 3.337581 3.337583 0.000000 16 O 7.023944 5.662144 3.275739 3.275744 1.406050 17 O 5.656132 5.015396 4.529650 4.529659 1.404506 18 H 4.765634 2.438246 1.799193 3.725055 4.000712 19 H 5.937325 5.614408 3.725055 1.799193 4.000711 16 17 18 19 16 O 0.000000 17 O 2.634844 0.000000 18 H 4.284215 4.831250 0.000000 19 H 4.284219 4.831264 5.101793 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853552 0.5909174 0.5735083 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1279728062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.125778139391E-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 -0.000165782 0.000004555 -0.000210565 2 6 -0.000165796 -0.000004555 -0.000210593 3 6 -0.000080071 0.000006740 -0.000085070 4 6 0.000013951 -0.000004206 0.000027714 5 6 0.000013943 0.000004207 0.000027699 6 6 -0.000080067 -0.000006741 -0.000085050 7 6 -0.000248832 -0.000006516 -0.000314696 8 6 -0.000248826 0.000006519 -0.000314681 9 1 -0.000007013 0.000000711 -0.000007994 10 1 0.000009762 0.000000982 0.000008240 11 1 0.000009761 -0.000000981 0.000008240 12 1 -0.000007009 -0.000000711 -0.000007986 13 1 -0.000027690 -0.000000166 -0.000032078 14 1 -0.000027683 0.000000160 -0.000032065 15 16 0.000442519 -0.000000018 0.000759135 16 8 -0.000025333 0.000000005 0.000101224 17 8 0.000636170 0.000000016 0.000423786 18 1 -0.000020998 -0.000000456 -0.000027627 19 1 -0.000021007 0.000000455 -0.000027633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759135 RMS 0.000181073 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006905404 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.99262 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.874609 0.744088 -0.929261 2 6 0 -0.874610 -0.744091 -0.929261 3 6 0 -1.932479 -1.416466 -0.155254 4 6 0 -2.868769 -0.729157 0.526332 5 6 0 -2.868769 0.729154 0.526331 6 6 0 -1.932479 1.416463 -0.155255 7 6 0 0.039817 1.470785 -1.593508 8 6 0 0.039817 -1.470788 -1.593508 9 1 0 -1.920411 -2.506611 -0.164122 10 1 0 -3.650194 -1.229029 1.097190 11 1 0 -3.650194 1.229027 1.097189 12 1 0 -1.920411 2.506608 -0.164123 13 1 0 0.836388 1.042377 -2.185928 14 1 0 0.836388 -1.042381 -2.185927 15 16 0 2.053287 -0.000002 0.769869 16 8 0 3.158810 0.000002 -0.098943 17 8 0 1.784145 0.000012 2.148396 18 1 0 0.048389 2.550815 -1.602047 19 1 0 0.048388 -2.550819 -1.602047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527087 1.473181 0.000000 4 C 2.875043 2.468936 1.346697 0.000000 5 C 2.468936 2.875043 2.438214 1.458311 0.000000 6 C 1.473181 2.527087 2.832930 2.438214 1.346697 7 C 1.343685 2.486579 3.780839 4.218215 3.674726 8 C 2.486579 1.343685 2.441613 3.674726 4.218215 9 H 3.499454 2.187605 1.090248 2.129660 3.441844 10 H 3.962772 3.470668 2.134079 1.089209 2.184259 11 H 3.470668 3.962772 3.393788 2.184259 1.089209 12 H 2.187605 3.499454 3.923103 3.441844 2.129660 13 H 2.143759 2.774562 4.223289 4.921674 4.602461 14 H 2.774562 2.143759 3.454012 4.602461 4.921674 15 S 3.466019 3.466018 4.329960 4.981728 4.981728 16 O 4.184682 4.184683 5.284958 6.103635 6.103634 17 O 4.134561 4.134566 4.596359 4.981204 4.981201 18 H 2.137483 3.487259 4.664373 4.878322 4.044534 19 H 3.487259 2.137483 2.702554 4.044534 4.878322 6 7 8 9 10 6 C 0.000000 7 C 2.441614 0.000000 8 C 3.780839 2.941573 0.000000 9 H 3.923103 4.658897 2.637909 0.000000 10 H 3.393788 5.305190 4.573236 2.493045 0.000000 11 H 2.134079 4.573236 5.305190 4.305583 2.458056 12 H 1.090248 2.637909 4.658897 5.013219 4.305583 13 H 3.454012 1.081212 2.702127 4.927774 6.005628 14 H 4.223289 2.702127 1.081212 3.719087 5.562654 15 S 4.329960 3.435524 3.435524 4.790167 5.843572 16 O 5.284956 3.758330 3.758333 5.664436 7.021666 17 O 4.596351 4.382659 4.382669 5.035339 5.669887 18 H 2.702555 1.080098 4.021622 5.614389 5.937392 19 H 4.664373 4.021622 1.080098 2.438391 4.765765 11 12 13 14 15 11 H 0.000000 12 H 2.493045 0.000000 13 H 5.562654 3.719087 0.000000 14 H 6.005628 4.927774 2.084758 0.000000 15 S 5.843573 4.790168 3.362161 3.362161 0.000000 16 O 7.021665 5.664434 3.291762 3.291764 1.406064 17 O 5.669882 5.035326 4.557535 4.557542 1.404555 18 H 4.765766 2.438391 1.799234 3.724637 4.018989 19 H 5.937392 5.614389 3.724637 1.799234 4.018988 16 17 18 19 16 O 0.000000 17 O 2.634433 0.000000 18 H 4.294263 4.856467 0.000000 19 H 4.294267 4.856482 5.101634 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776896 0.5890727 0.5706215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8564777522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.126568031534E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 -0.000158891 0.000004439 -0.000200881 2 6 -0.000158878 -0.000004442 -0.000200856 3 6 -0.000077362 0.000006554 -0.000082250 4 6 0.000012230 -0.000004087 0.000023843 5 6 0.000012240 0.000004086 0.000023862 6 6 -0.000077362 -0.000006554 -0.000082265 7 6 -0.000237884 -0.000006297 -0.000298815 8 6 -0.000237898 0.000006292 -0.000298837 9 1 -0.000006762 0.000000692 -0.000007703 10 1 0.000009248 0.000000953 0.000007506 11 1 0.000009249 -0.000000954 0.000007505 12 1 -0.000006766 -0.000000692 -0.000007711 13 1 -0.000026538 -0.000000118 -0.000030375 14 1 -0.000026546 0.000000124 -0.000030389 15 16 0.000425487 -0.000000018 0.000731053 16 8 -0.000031777 0.000000017 0.000095550 17 8 0.000618316 0.000000005 0.000403157 18 1 -0.000020058 -0.000000439 -0.000026199 19 1 -0.000020049 0.000000439 -0.000026195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731053 RMS 0.000174041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007302287 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23692 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880031 0.744074 -0.936052 2 6 0 -0.880031 -0.744078 -0.936052 3 6 0 -1.935027 -1.416457 -0.158124 4 6 0 -2.868566 -0.729157 0.527236 5 6 0 -2.868566 0.729154 0.527235 6 6 0 -1.935027 1.416454 -0.158126 7 6 0 0.031879 1.470728 -1.603769 8 6 0 0.031878 -1.470731 -1.603769 9 1 0 -1.923155 -2.506599 -0.167272 10 1 0 -3.647781 -1.229023 1.101102 11 1 0 -3.647782 1.229021 1.101100 12 1 0 -1.923157 2.506596 -0.167276 13 1 0 0.826582 1.042100 -2.198523 14 1 0 0.826580 -1.042104 -2.198525 15 16 0 2.058588 -0.000002 0.779009 16 8 0 3.158420 0.000002 -0.097024 17 8 0 1.799790 0.000012 2.159567 18 1 0 0.040381 2.550738 -1.612615 19 1 0 0.040380 -2.550741 -1.612615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527070 1.473187 0.000000 4 C 2.875046 2.468948 1.346698 0.000000 5 C 2.468948 2.875046 2.438208 1.458311 0.000000 6 C 1.473187 2.527070 2.832910 2.438208 1.346698 7 C 1.343670 2.486521 3.780798 4.218205 3.674736 8 C 2.486521 1.343670 2.441628 3.674736 4.218205 9 H 3.499430 2.187604 1.090245 2.129658 3.441837 10 H 3.962771 3.470678 2.134083 1.089204 2.184252 11 H 3.470678 3.962771 3.393778 2.184252 1.089204 12 H 2.187604 3.499430 3.923081 3.441837 2.129658 13 H 2.143637 2.774309 4.223057 4.921507 4.602370 14 H 2.774309 2.143637 3.453961 4.602370 4.921507 15 S 3.482896 3.482896 4.339760 4.987173 4.987174 16 O 4.191265 4.191266 5.287087 6.102945 6.102944 17 O 4.161481 4.161486 4.618109 4.998973 4.998970 18 H 2.137505 3.487220 4.664376 4.878385 4.044638 19 H 3.487220 2.137505 2.702661 4.044638 4.878385 6 7 8 9 10 6 C 0.000000 7 C 2.441628 0.000000 8 C 3.780798 2.941459 0.000000 9 H 3.923081 4.658842 2.637935 0.000000 10 H 3.393778 5.305174 4.573253 2.493052 0.000000 11 H 2.134083 4.573253 5.305174 4.305573 2.458044 12 H 1.090245 2.637935 4.658842 5.013195 4.305573 13 H 3.453961 1.081207 2.701779 4.927504 6.005452 14 H 4.223057 2.701779 1.081207 3.719110 5.562588 15 S 4.339762 3.456620 3.456621 4.799245 5.846100 16 O 5.287086 3.769426 3.769431 5.666604 7.019287 17 O 4.618102 4.410352 4.410363 5.055452 5.683916 18 H 2.702661 1.080080 4.021488 5.614369 5.937456 19 H 4.664376 4.021488 1.080080 2.438531 4.765892 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 H 5.562588 3.719110 0.000000 14 H 6.005452 4.927504 2.084204 0.000000 15 S 5.846102 4.799248 3.386667 3.386669 0.000000 16 O 7.019287 5.666602 3.307527 3.307533 1.406082 17 O 5.683912 5.055442 4.585415 4.585424 1.404606 18 H 4.765892 2.438531 1.799274 3.724233 4.037239 19 H 5.937456 5.614369 3.724233 1.799274 4.037239 16 17 18 19 16 O 0.000000 17 O 2.634024 0.000000 18 H 4.304119 4.881708 0.000000 19 H 4.304124 4.881723 5.101479 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702089 0.5872071 0.5677494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5875331919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.127325185604E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-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 -0.000151890 0.000004334 -0.000191129 2 6 -0.000151904 -0.000004332 -0.000191158 3 6 -0.000074644 0.000006363 -0.000079443 4 6 0.000010523 -0.000003973 0.000020130 5 6 0.000010515 0.000003972 0.000020115 6 6 -0.000074642 -0.000006363 -0.000079425 7 6 -0.000226829 -0.000006068 -0.000283029 8 6 -0.000226822 0.000006072 -0.000283014 9 1 -0.000006518 0.000000673 -0.000007428 10 1 0.000008730 0.000000926 0.000006791 11 1 0.000008730 -0.000000926 0.000006793 12 1 -0.000006515 -0.000000673 -0.000007419 13 1 -0.000025371 -0.000000085 -0.000028704 14 1 -0.000025363 0.000000079 -0.000028691 15 16 0.000408345 -0.000000019 0.000702858 16 8 -0.000038293 0.000000005 0.000089926 17 8 0.000600147 0.000000018 0.000382383 18 1 -0.000019094 -0.000000421 -0.000024775 19 1 -0.000019105 0.000000421 -0.000024781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702858 RMS 0.000166984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007754161 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.48122 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885443 0.744061 -0.942798 2 6 0 -0.885443 -0.744064 -0.942798 3 6 0 -1.937595 -1.416447 -0.161021 4 6 0 -2.868411 -0.729157 0.528044 5 6 0 -2.868411 0.729154 0.528044 6 6 0 -1.937594 1.416444 -0.161022 7 6 0 0.023981 1.470671 -1.613915 8 6 0 0.023980 -1.470675 -1.613915 9 1 0 -1.925920 -2.506587 -0.170445 10 1 0 -3.645442 -1.229017 1.104860 11 1 0 -3.645442 1.229015 1.104859 12 1 0 -1.925920 2.506584 -0.170445 13 1 0 0.816826 1.041832 -2.210985 14 1 0 0.816826 -1.041836 -2.210985 15 16 0 2.063885 -0.000003 0.788171 16 8 0 3.157858 0.000002 -0.095200 17 8 0 1.815640 0.000013 2.170719 18 1 0 0.032419 2.550661 -1.623050 19 1 0 0.032418 -2.550665 -1.623050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527052 1.473193 0.000000 4 C 2.875049 2.468959 1.346698 0.000000 5 C 2.468959 2.875049 2.438203 1.458312 0.000000 6 C 1.473193 2.527052 2.832891 2.438203 1.346698 7 C 1.343656 2.486464 3.780758 4.218194 3.674747 8 C 2.486464 1.343656 2.441643 3.674747 4.218194 9 H 3.499405 2.187603 1.090243 2.129655 3.441830 10 H 3.962768 3.470688 2.134087 1.089199 2.184246 11 H 3.470688 3.962768 3.393768 2.184246 1.089199 12 H 2.187603 3.499405 3.923060 3.441830 2.129655 13 H 2.143522 2.774066 4.222833 4.921346 4.602283 14 H 2.774066 2.143522 3.453913 4.602283 4.921346 15 S 3.499774 3.499774 4.349612 4.992682 4.992683 16 O 4.197657 4.197659 5.289073 6.102132 6.102131 17 O 4.188489 4.188495 4.640058 5.017011 5.017007 18 H 2.137526 3.487181 4.664379 4.878445 4.044738 19 H 3.487181 2.137526 2.702763 4.044738 4.878445 6 7 8 9 10 6 C 0.000000 7 C 2.441643 0.000000 8 C 3.780758 2.941346 0.000000 9 H 3.923060 4.658788 2.637960 0.000000 10 H 3.393768 5.305160 4.573270 2.493058 0.000000 11 H 2.134087 4.573270 5.305160 4.305563 2.458032 12 H 1.090243 2.637960 4.658788 5.013171 4.305563 13 H 3.453913 1.081202 2.701442 4.927245 6.005282 14 H 4.222833 2.701442 1.081202 3.719133 5.562526 15 S 4.349613 3.477659 3.477658 4.808374 5.848691 16 O 5.289071 3.780284 3.780288 5.668637 7.016802 17 O 4.640049 4.438055 4.438066 5.075762 5.698244 18 H 2.702763 1.080062 4.021355 5.614349 5.937518 19 H 4.664379 4.021355 1.080062 2.438667 4.766015 11 12 13 14 15 11 H 0.000000 12 H 2.493058 0.000000 13 H 5.562526 3.719133 0.000000 14 H 6.005282 4.927245 2.083668 0.000000 15 S 5.848692 4.808375 3.411086 3.411086 0.000000 16 O 7.016801 5.668634 3.323008 3.323011 1.406101 17 O 5.698238 5.075748 4.613279 4.613286 1.404659 18 H 4.766015 2.438667 1.799313 3.723842 4.055457 19 H 5.937518 5.614349 3.723842 1.799313 4.055456 16 17 18 19 16 O 0.000000 17 O 2.633617 0.000000 18 H 4.313764 4.906971 0.000000 19 H 4.313769 4.906987 5.101326 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629153 0.5853210 0.5648928 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3212256050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.128049505820E-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= 55 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.48D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144844 0.000004209 -0.000181425 2 6 -0.000144833 -0.000004214 -0.000181402 3 6 -0.000071906 0.000006164 -0.000076567 4 6 0.000008772 -0.000003854 0.000016501 5 6 0.000008779 0.000003853 0.000016515 6 6 -0.000071904 -0.000006165 -0.000076580 7 6 -0.000215628 -0.000005832 -0.000267252 8 6 -0.000215641 0.000005826 -0.000267275 9 1 -0.000006268 0.000000652 -0.000007135 10 1 0.000008206 0.000000895 0.000006096 11 1 0.000008205 -0.000000895 0.000006094 12 1 -0.000006270 -0.000000652 -0.000007143 13 1 -0.000024160 -0.000000044 -0.000027019 14 1 -0.000024169 0.000000050 -0.000027033 15 16 0.000391167 -0.000000026 0.000674559 16 8 -0.000044879 0.000000020 0.000084361 17 8 0.000581650 0.000000011 0.000361446 18 1 -0.000018143 -0.000000405 -0.000023373 19 1 -0.000018134 0.000000405 -0.000023369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674559 RMS 0.000159908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008271545 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72553 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890842 0.744047 -0.949495 2 6 0 -0.890842 -0.744051 -0.949495 3 6 0 -1.940183 -1.416437 -0.163943 4 6 0 -2.868309 -0.729157 0.528753 5 6 0 -2.868309 0.729154 0.528752 6 6 0 -1.940184 1.416435 -0.163945 7 6 0 0.016131 1.470616 -1.623940 8 6 0 0.016130 -1.470619 -1.623941 9 1 0 -1.928703 -2.506575 -0.173636 10 1 0 -3.643183 -1.229011 1.108458 11 1 0 -3.643184 1.229008 1.108456 12 1 0 -1.928705 2.506572 -0.173639 13 1 0 0.807136 1.041574 -2.223293 14 1 0 0.807133 -1.041577 -2.223296 15 16 0 2.069178 -0.000003 0.797356 16 8 0 3.157106 0.000003 -0.093480 17 8 0 1.831708 0.000013 2.181851 18 1 0 0.024510 2.550587 -1.633346 19 1 0 0.024509 -2.550590 -1.633347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527034 1.473198 0.000000 4 C 2.875052 2.468970 1.346699 0.000000 5 C 2.468970 2.875052 2.438198 1.458311 0.000000 6 C 1.473198 2.527034 2.832872 2.438198 1.346699 7 C 1.343643 2.486408 3.780718 4.218184 3.674757 8 C 2.486408 1.343643 2.441657 3.674757 4.218184 9 H 3.499380 2.187602 1.090241 2.129653 3.441824 10 H 3.962765 3.470697 2.134091 1.089193 2.184239 11 H 3.470697 3.962765 3.393758 2.184239 1.089193 12 H 2.187602 3.499380 3.923038 3.441824 2.129653 13 H 2.143411 2.773832 4.222618 4.921192 4.602201 14 H 2.773832 2.143411 3.453867 4.602201 4.921192 15 S 3.516648 3.516648 4.359513 4.998258 4.998259 16 O 4.203837 4.203839 5.290900 6.101186 6.101185 17 O 4.215589 4.215594 4.662214 5.035333 5.035330 18 H 2.137547 3.487142 4.664381 4.878503 4.044835 19 H 3.487142 2.137547 2.702862 4.044835 4.878503 6 7 8 9 10 6 C 0.000000 7 C 2.441657 0.000000 8 C 3.780718 2.941235 0.000000 9 H 3.923038 4.658735 2.637985 0.000000 10 H 3.393758 5.305145 4.573286 2.493065 0.000000 11 H 2.134091 4.573286 5.305145 4.305553 2.458019 12 H 1.090241 2.637985 4.658735 5.013147 4.305553 13 H 3.453867 1.081198 2.701116 4.926994 6.005119 14 H 4.222618 2.701116 1.081198 3.719157 5.562466 15 S 4.359515 3.498627 3.498628 4.817549 5.851351 16 O 5.290899 3.790875 3.790880 5.670522 7.014204 17 O 4.662207 4.465762 4.465774 5.096273 5.712889 18 H 2.702862 1.080045 4.021226 5.614328 5.937577 19 H 4.664381 4.021226 1.080045 2.438797 4.766134 11 12 13 14 15 11 H 0.000000 12 H 2.493065 0.000000 13 H 5.562466 3.719157 0.000000 14 H 6.005119 4.926994 2.083151 0.000000 15 S 5.851353 4.817553 3.435397 3.435399 0.000000 16 O 7.014203 5.670519 3.338163 3.338170 1.406121 17 O 5.712884 5.096261 4.641109 4.641119 1.404713 18 H 4.766134 2.438797 1.799350 3.723464 4.073633 19 H 5.937577 5.614328 3.723464 1.799350 4.073632 16 17 18 19 16 O 0.000000 17 O 2.633213 0.000000 18 H 4.323173 4.932253 0.000000 19 H 4.323179 4.932269 5.101177 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558111 0.5834145 0.5620523 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0576462593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.chk" B after Tr= -0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128740931135E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 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 -0.000137700 0.000004081 -0.000171657 2 6 -0.000137712 -0.000004078 -0.000171683 3 6 -0.000069157 0.000005951 -0.000073688 4 6 0.000007002 -0.000003728 0.000013010 5 6 0.000006996 0.000003726 0.000012997 6 6 -0.000069157 -0.000005951 -0.000073672 7 6 -0.000204348 -0.000005574 -0.000251586 8 6 -0.000204344 0.000005578 -0.000251573 9 1 -0.000006022 0.000000630 -0.000006858 10 1 0.000007667 0.000000863 0.000005413 11 1 0.000007668 -0.000000864 0.000005416 12 1 -0.000006019 -0.000000631 -0.000006849 13 1 -0.000022941 -0.000000019 -0.000025371 14 1 -0.000022933 0.000000011 -0.000025358 15 16 0.000374006 -0.000000028 0.000646167 16 8 -0.000051516 0.000000009 0.000078888 17 8 0.000562854 0.000000022 0.000340355 18 1 -0.000017167 -0.000000387 -0.000021975 19 1 -0.000017177 0.000000387 -0.000021978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646167 RMS 0.000152821 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008865066 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96983 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896224 0.744034 -0.956138 2 6 0 -0.896224 -0.744037 -0.956138 3 6 0 -1.942795 -1.416428 -0.166894 4 6 0 -2.868267 -0.729157 0.529354 5 6 0 -2.868267 0.729154 0.529354 6 6 0 -1.942795 1.416425 -0.166895 7 6 0 0.008337 1.470561 -1.633835 8 6 0 0.008336 -1.470565 -1.633835 9 1 0 -1.931510 -2.506563 -0.176853 10 1 0 -3.641016 -1.229005 1.111885 11 1 0 -3.641016 1.229002 1.111884 12 1 0 -1.931510 2.506560 -0.176854 13 1 0 0.797521 1.041324 -2.235438 14 1 0 0.797520 -1.041328 -2.235438 15 16 0 2.074464 -0.000004 0.806565 16 8 0 3.156149 0.000003 -0.091876 17 8 0 1.848008 0.000014 2.192960 18 1 0 0.016662 2.550514 -1.643496 19 1 0 0.016661 -2.550518 -1.643497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527017 1.473203 0.000000 4 C 2.875053 2.468980 1.346700 0.000000 5 C 2.468980 2.875053 2.438192 1.458311 0.000000 6 C 1.473203 2.527017 2.832853 2.438192 1.346700 7 C 1.343631 2.486353 3.780679 4.218174 3.674768 8 C 2.486353 1.343631 2.441671 3.674768 4.218174 9 H 3.499354 2.187601 1.090239 2.129651 3.441817 10 H 3.962762 3.470705 2.134094 1.089188 2.184232 11 H 3.470705 3.962762 3.393749 2.184232 1.089188 12 H 2.187601 3.499354 3.923017 3.441817 2.129651 13 H 2.143306 2.773607 4.222410 4.921045 4.602122 14 H 2.773607 2.143306 3.453825 4.602122 4.921045 15 S 3.533511 3.533511 4.369468 5.003908 5.003909 16 O 4.209782 4.209784 5.292555 6.100098 6.100097 17 O 4.242782 4.242787 4.684593 5.053961 5.053957 18 H 2.137567 3.487104 4.664382 4.878559 4.044929 19 H 3.487104 2.137567 2.702958 4.044929 4.878559 6 7 8 9 10 6 C 0.000000 7 C 2.441671 0.000000 8 C 3.780679 2.941126 0.000000 9 H 3.923017 4.658682 2.638009 0.000000 10 H 3.393749 5.305130 4.573303 2.493072 0.000000 11 H 2.134094 4.573303 5.305130 4.305543 2.458007 12 H 1.090239 2.638009 4.658682 5.013123 4.305543 13 H 3.453825 1.081195 2.700801 4.926752 6.004962 14 H 4.222410 2.700801 1.081195 3.719179 5.562410 15 S 4.369469 3.519516 3.519515 4.826777 5.854090 16 O 5.292552 3.801171 3.801176 5.672246 7.011488 17 O 4.684583 4.493468 4.493479 5.117001 5.727879 18 H 2.702958 1.080028 4.021100 5.614307 5.937634 19 H 4.664382 4.021100 1.080028 2.438923 4.766249 11 12 13 14 15 11 H 0.000000 12 H 2.493072 0.000000 13 H 5.562410 3.719180 0.000000 14 H 6.004962 4.926752 2.082651 0.000000 15 S 5.854091 4.826779 3.459585 3.459584 0.000000 16 O 7.011486 5.672242 3.352959 3.352963 1.406143 17 O 5.727872 5.116986 4.668892 4.668900 1.404768 18 H 4.766249 2.438924 1.799386 3.723099 4.091759 19 H 5.937634 5.614307 3.723099 1.799386 4.091757 16 17 18 19 16 O 0.000000 17 O 2.632814 0.000000 18 H 4.332322 4.957547 0.000000 19 H 4.332329 4.957565 5.101032 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4488996 0.5814878 0.5592286 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7968967348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.129399455660E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-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= 55 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130533 0.000003937 -0.000161945 2 6 -0.000130524 -0.000003944 -0.000161923 3 6 -0.000066399 0.000005726 -0.000070749 4 6 0.000005171 -0.000003596 0.000009598 5 6 0.000005178 0.000003597 0.000009613 6 6 -0.000066395 -0.000005727 -0.000070758 7 6 -0.000192971 -0.000005315 -0.000235978 8 6 -0.000192983 0.000005310 -0.000235999 9 1 -0.000005771 0.000000608 -0.000006561 10 1 0.000007119 0.000000829 0.000004755 11 1 0.000007119 -0.000000829 0.000004753 12 1 -0.000005774 -0.000000607 -0.000006569 13 1 -0.000021687 0.000000019 -0.000023714 14 1 -0.000021695 -0.000000011 -0.000023726 15 16 0.000356915 -0.000000029 0.000617708 16 8 -0.000058168 0.000000019 0.000073567 17 8 0.000543805 0.000000014 0.000319122 18 1 -0.000016208 -0.000000369 -0.000020598 19 1 -0.000016199 0.000000369 -0.000020597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617708 RMS 0.000145740 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009551577 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21413 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901586 0.744020 -0.962723 2 6 0 -0.901586 -0.744024 -0.962723 3 6 0 -1.945432 -1.416419 -0.169873 4 6 0 -2.868293 -0.729156 0.529843 5 6 0 -2.868294 0.729154 0.529842 6 6 0 -1.945432 1.416416 -0.169875 7 6 0 0.000607 1.470508 -1.643588 8 6 0 0.000606 -1.470512 -1.643589 9 1 0 -1.934339 -2.506551 -0.180091 10 1 0 -3.638953 -1.228998 1.115129 11 1 0 -3.638954 1.228996 1.115127 12 1 0 -1.934341 2.506548 -0.180094 13 1 0 0.788000 1.041083 -2.247397 14 1 0 0.787997 -1.041086 -2.247400 15 16 0 2.079742 -0.000004 0.815799 16 8 0 3.154968 0.000004 -0.090399 17 8 0 1.864554 0.000014 2.204044 18 1 0 0.008883 2.550444 -1.653491 19 1 0 0.008881 -2.550447 -1.653492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526998 1.473207 0.000000 4 C 2.875055 2.468990 1.346701 0.000000 5 C 2.468990 2.875055 2.438187 1.458310 0.000000 6 C 1.473207 2.526998 2.832834 2.438187 1.346701 7 C 1.343620 2.486299 3.780641 4.218165 3.674778 8 C 2.486299 1.343620 2.441685 3.674778 4.218165 9 H 3.499329 2.187600 1.090237 2.129649 3.441811 10 H 3.962758 3.470713 2.134098 1.089183 2.184225 11 H 3.470713 3.962758 3.393739 2.184225 1.089183 12 H 2.187600 3.499329 3.922995 3.441811 2.129649 13 H 2.143206 2.773390 4.222211 4.920903 4.602047 14 H 2.773390 2.143206 3.453784 4.602047 4.920902 15 S 3.550356 3.550355 4.379475 5.009639 5.009641 16 O 4.215464 4.215466 5.294020 6.098857 6.098856 17 O 4.270069 4.270074 4.707203 5.072916 5.072913 18 H 2.137587 3.487066 4.664382 4.878613 4.045019 19 H 3.487066 2.137587 2.703051 4.045019 4.878613 6 7 8 9 10 6 C 0.000000 7 C 2.441685 0.000000 8 C 3.780641 2.941020 0.000000 9 H 3.922995 4.658630 2.638032 0.000000 10 H 3.393739 5.305116 4.573319 2.493079 0.000000 11 H 2.134098 4.573318 5.305116 4.305533 2.457994 12 H 1.090237 2.638032 4.658630 5.013098 4.305533 13 H 3.453784 1.081193 2.700496 4.926518 6.004811 14 H 4.222210 2.700496 1.081193 3.719202 5.562355 15 S 4.379478 3.540309 3.540309 4.836054 5.856919 16 O 5.294018 3.811138 3.811144 5.673792 7.008646 17 O 4.707195 4.521164 4.521176 5.137953 5.743239 18 H 2.703051 1.080012 4.020976 5.614286 5.937688 19 H 4.664382 4.020976 1.080012 2.439045 4.766360 11 12 13 14 15 11 H 0.000000 12 H 2.493079 0.000000 13 H 5.562355 3.719202 0.000000 14 H 6.004811 4.926518 2.082169 0.000000 15 S 5.856921 4.836059 3.483623 3.483625 0.000000 16 O 7.008644 5.673788 3.367347 3.367354 1.406167 17 O 5.743234 5.137940 4.696607 4.696618 1.404825 18 H 4.766359 2.439045 1.799422 3.722746 4.109822 19 H 5.937688 5.614286 3.722746 1.799422 4.109820 16 17 18 19 16 O 0.000000 17 O 2.632421 0.000000 18 H 4.341181 4.982849 0.000000 19 H 4.341190 4.982867 5.100891 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421849 0.5795409 0.5564227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5390885984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.130025155328E-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=6.53D-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= 55 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 -0.000123321 0.000003794 -0.000152226 2 6 -0.000123330 -0.000003789 -0.000152251 3 6 -0.000063639 0.000005483 -0.000067814 4 6 0.000003302 -0.000003444 0.000006336 5 6 0.000003295 0.000003441 0.000006323 6 6 -0.000063638 -0.000005483 -0.000067799 7 6 -0.000181571 -0.000005034 -0.000220534 8 6 -0.000181567 0.000005038 -0.000220523 9 1 -0.000005526 0.000000583 -0.000006279 10 1 0.000006559 0.000000792 0.000004113 11 1 0.000006559 -0.000000793 0.000004116 12 1 -0.000005524 -0.000000583 -0.000006272 13 1 -0.000020428 0.000000037 -0.000022096 14 1 -0.000020422 -0.000000046 -0.000022086 15 16 0.000339998 -0.000000033 0.000589263 16 8 -0.000064813 0.000000011 0.000068428 17 8 0.000524532 0.000000024 0.000297766 18 1 -0.000015228 -0.000000351 -0.000019232 19 1 -0.000015238 0.000000351 -0.000019235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589263 RMS 0.000138685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010347789 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45843 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906921 0.744007 -0.969241 2 6 0 -0.906922 -0.744010 -0.969242 3 6 0 -1.948097 -1.416409 -0.172884 4 6 0 -2.868396 -0.729156 0.530209 5 6 0 -2.868396 0.729153 0.530209 6 6 0 -1.948097 1.416406 -0.172884 7 6 0 -0.007049 1.470457 -1.653189 8 6 0 -0.007050 -1.470460 -1.653190 9 1 0 -1.937196 -2.506539 -0.183357 10 1 0 -3.637010 -1.228992 1.118176 11 1 0 -3.637010 1.228989 1.118175 12 1 0 -1.937195 2.506536 -0.183358 13 1 0 0.778584 1.040850 -2.259155 14 1 0 0.778582 -1.040854 -2.259156 15 16 0 2.085012 -0.000005 0.825057 16 8 0 3.153544 0.000004 -0.089061 17 8 0 1.881362 0.000015 2.215100 18 1 0 0.001181 2.550375 -1.663319 19 1 0 0.001179 -2.550379 -1.663321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526980 1.473211 0.000000 4 C 2.875056 2.468999 1.346703 0.000000 5 C 2.468999 2.875056 2.438181 1.458309 0.000000 6 C 1.473211 2.526980 2.832815 2.438181 1.346703 7 C 1.343609 2.486246 3.780604 4.218155 3.674788 8 C 2.486246 1.343609 2.441698 3.674788 4.218155 9 H 3.499304 2.187598 1.090234 2.129648 3.441804 10 H 3.962754 3.470720 2.134101 1.089177 2.184217 11 H 3.470720 3.962754 3.393729 2.184217 1.089177 12 H 2.187598 3.499304 3.922974 3.441804 2.129648 13 H 2.143110 2.773180 4.222018 4.920766 4.601975 14 H 2.773180 2.143110 3.453745 4.601975 4.920766 15 S 3.567174 3.567173 4.389540 5.015461 5.015462 16 O 4.220857 4.220860 5.295280 6.097453 6.097452 17 O 4.297450 4.297456 4.730062 5.092225 5.092220 18 H 2.137606 3.487029 4.664382 4.878665 4.045107 19 H 3.487029 2.137606 2.703140 4.045107 4.878665 6 7 8 9 10 6 C 0.000000 7 C 2.441698 0.000000 8 C 3.780604 2.940917 0.000000 9 H 3.922974 4.658580 2.638054 0.000000 10 H 3.393729 5.305101 4.573334 2.493087 0.000000 11 H 2.134101 4.573334 5.305101 4.305523 2.457981 12 H 1.090234 2.638054 4.658580 5.013074 4.305523 13 H 3.453745 1.081192 2.700202 4.926293 6.004666 14 H 4.222018 2.700203 1.081192 3.719224 5.562304 15 S 4.389541 3.560994 3.560993 4.845387 5.859852 16 O 5.295277 3.820743 3.820749 5.675146 7.005674 17 O 4.730051 4.548841 4.548853 5.159147 5.759004 18 H 2.703140 1.079997 4.020857 5.614265 5.937741 19 H 4.664382 4.020857 1.079997 2.439162 4.766467 11 12 13 14 15 11 H 0.000000 12 H 2.493087 0.000000 13 H 5.562304 3.719224 0.000000 14 H 6.004666 4.926293 2.081703 0.000000 15 S 5.859853 4.845389 3.507492 3.507492 0.000000 16 O 7.005672 5.675140 3.381288 3.381293 1.406191 17 O 5.758997 5.159130 4.724237 4.724246 1.404882 18 H 4.766467 2.439162 1.799456 3.722405 4.127809 19 H 5.937740 5.614265 3.722405 1.799456 4.127807 16 17 18 19 16 O 0.000000 17 O 2.632035 0.000000 18 H 4.349721 5.008149 0.000000 19 H 4.349730 5.008168 5.100754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356718 0.5775738 0.5536353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2843475486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.130618204717E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.45D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.08D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116134 0.000003621 -0.000142603 2 6 -0.000116128 -0.000003630 -0.000142583 3 6 -0.000060887 0.000005227 -0.000064843 4 6 0.000001367 -0.000003289 0.000003165 5 6 0.000001375 0.000003291 0.000003180 6 6 -0.000060887 -0.000005228 -0.000064856 7 6 -0.000170147 -0.000004745 -0.000205230 8 6 -0.000170159 0.000004740 -0.000205250 9 1 -0.000005277 0.000000556 -0.000005981 10 1 0.000005987 0.000000754 0.000003501 11 1 0.000005987 -0.000000754 0.000003499 12 1 -0.000005279 -0.000000555 -0.000005988 13 1 -0.000019143 0.000000067 -0.000020484 14 1 -0.000019151 -0.000000058 -0.000020495 15 16 0.000323339 -0.000000033 0.000560892 16 8 -0.000071422 0.000000022 0.000063545 17 8 0.000505094 0.000000015 0.000276312 18 1 -0.000014272 -0.000000331 -0.000017891 19 1 -0.000014262 0.000000332 -0.000017890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560892 RMS 0.000131682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011280283 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.70273 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912227 0.743993 -0.975688 2 6 0 -0.912227 -0.743997 -0.975688 3 6 0 -1.950792 -1.416400 -0.175925 4 6 0 -2.868586 -0.729155 0.530446 5 6 0 -2.868587 0.729153 0.530445 6 6 0 -1.950793 1.416397 -0.175926 7 6 0 -0.014619 1.470407 -1.662623 8 6 0 -0.014621 -1.470411 -1.662625 9 1 0 -1.940079 -2.506527 -0.186647 10 1 0 -3.635200 -1.228986 1.121011 11 1 0 -3.635201 1.228983 1.121010 12 1 0 -1.940080 2.506524 -0.186649 13 1 0 0.769294 1.040626 -2.270687 14 1 0 0.769291 -1.040629 -2.270691 15 16 0 2.090273 -0.000005 0.834341 16 8 0 3.151856 0.000005 -0.087876 17 8 0 1.898449 0.000016 2.226123 18 1 0 -0.006432 2.550309 -1.672969 19 1 0 -0.006434 -2.550313 -1.672971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487990 0.000000 3 C 2.526962 1.473216 0.000000 4 C 2.875057 2.469008 1.346704 0.000000 5 C 2.469008 2.875057 2.438176 1.458308 0.000000 6 C 1.473216 2.526962 2.832796 2.438176 1.346704 7 C 1.343598 2.486195 3.780567 4.218146 3.674798 8 C 2.486195 1.343598 2.441711 3.674798 4.218146 9 H 3.499278 2.187596 1.090232 2.129647 3.441797 10 H 3.962749 3.470727 2.134104 1.089171 2.184209 11 H 3.470727 3.962749 3.393718 2.184209 1.089171 12 H 2.187596 3.499278 3.922953 3.441797 2.129647 13 H 2.143018 2.772979 4.221833 4.920635 4.601906 14 H 2.772979 2.143018 3.453708 4.601906 4.920635 15 S 3.583956 3.583955 4.399661 5.021384 5.021386 16 O 4.225931 4.225934 5.296316 6.095878 6.095876 17 O 4.324926 4.324933 4.753180 5.111911 5.111907 18 H 2.137625 3.486992 4.664382 4.878714 4.045192 19 H 3.486992 2.137625 2.703226 4.045192 4.878715 6 7 8 9 10 6 C 0.000000 7 C 2.441711 0.000000 8 C 3.780567 2.940818 0.000000 9 H 3.922953 4.658530 2.638075 0.000000 10 H 3.393718 5.305087 4.573348 2.493094 0.000000 11 H 2.134104 4.573348 5.305087 4.305512 2.457969 12 H 1.090232 2.638074 4.658530 5.013050 4.305512 13 H 3.453708 1.081191 2.699920 4.926075 6.004526 14 H 4.221833 2.699920 1.081191 3.719245 5.562254 15 S 4.399664 3.581551 3.581551 4.854771 5.862902 16 O 5.296314 3.829944 3.829951 5.676289 7.002568 17 O 4.753171 4.576485 4.576499 5.180590 5.775205 18 H 2.703226 1.079983 4.020741 5.614244 5.937790 19 H 4.664382 4.020741 1.079983 2.439275 4.766570 11 12 13 14 15 11 H 0.000000 12 H 2.493094 0.000000 13 H 5.562254 3.719245 0.000000 14 H 6.004525 4.926075 2.081255 0.000000 15 S 5.862904 4.854777 3.531161 3.531164 0.000000 16 O 7.002566 5.676284 3.394725 3.394733 1.406216 17 O 5.775199 5.180575 4.751753 4.751765 1.404939 18 H 4.766570 2.439274 1.799489 3.722077 4.145706 19 H 5.937790 5.614244 3.722077 1.799489 4.145704 16 17 18 19 16 O 0.000000 17 O 2.631657 0.000000 18 H 4.357907 5.033436 0.000000 19 H 4.357917 5.033457 5.100622 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293662 0.5755864 0.5508672 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0328132569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.131178889764E-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= 56 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.44D-08 Max=2.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.89D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108968 0.000003455 -0.000133030 2 6 -0.000108976 -0.000003447 -0.000133055 3 6 -0.000058152 0.000004949 -0.000061898 4 6 -0.000000603 -0.000003108 0.000000161 5 6 -0.000000611 0.000003104 0.000000147 6 6 -0.000058150 -0.000004949 -0.000061881 7 6 -0.000158779 -0.000004434 -0.000190174 8 6 -0.000158778 0.000004439 -0.000190167 9 1 -0.000005037 0.000000529 -0.000005700 10 1 0.000005403 0.000000711 0.000002907 11 1 0.000005403 -0.000000712 0.000002909 12 1 -0.000005035 -0.000000529 -0.000005692 13 1 -0.000017867 0.000000074 -0.000018925 14 1 -0.000017860 -0.000000085 -0.000018915 15 16 0.000307012 -0.000000035 0.000532683 16 8 -0.000077956 0.000000015 0.000058981 17 8 0.000485557 0.000000023 0.000254777 18 1 -0.000013296 -0.000000311 -0.000016562 19 1 -0.000013308 0.000000310 -0.000016564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532683 RMS 0.000124756 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012375834 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94703 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.917496 0.743980 -0.982053 2 6 0 -0.917496 -0.743983 -0.982053 3 6 0 -1.953522 -1.416390 -0.179000 4 6 0 -2.868876 -0.729155 0.530542 5 6 0 -2.868876 0.729152 0.530542 6 6 0 -1.953522 1.416387 -0.179000 7 6 0 -0.022091 1.470359 -1.671875 8 6 0 -0.022093 -1.470363 -1.671876 9 1 0 -1.942996 -2.506515 -0.189966 10 1 0 -3.633546 -1.228979 1.123617 11 1 0 -3.633545 1.228977 1.123616 12 1 0 -1.942995 2.506511 -0.189965 13 1 0 0.760147 1.040410 -2.281973 14 1 0 0.760146 -1.040414 -2.281975 15 16 0 2.095524 -0.000006 0.843648 16 8 0 3.149881 0.000006 -0.086859 17 8 0 1.915834 0.000017 2.237106 18 1 0 -0.013944 2.550245 -1.682424 19 1 0 -0.013946 -2.550249 -1.682426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526943 1.473220 0.000000 4 C 2.875057 2.469017 1.346705 0.000000 5 C 2.469017 2.875057 2.438170 1.458307 0.000000 6 C 1.473220 2.526943 2.832778 2.438170 1.346705 7 C 1.343589 2.486145 3.780532 4.218137 3.674807 8 C 2.486145 1.343589 2.441723 3.674807 4.218137 9 H 3.499252 2.187594 1.090230 2.129646 3.441791 10 H 3.962744 3.470733 2.134107 1.089165 2.184201 11 H 3.470733 3.962744 3.393708 2.184201 1.089165 12 H 2.187594 3.499252 3.922931 3.441791 2.129646 13 H 2.142930 2.772785 4.221654 4.920509 4.601840 14 H 2.772785 2.142930 3.453673 4.601840 4.920509 15 S 3.600693 3.600692 4.409845 5.027421 5.027423 16 O 4.230653 4.230656 5.297112 6.094120 6.094118 17 O 4.352496 4.352503 4.776577 5.132008 5.132003 18 H 2.137644 3.486957 4.664381 4.878762 4.045274 19 H 3.486957 2.137644 2.703309 4.045273 4.878762 6 7 8 9 10 6 C 0.000000 7 C 2.441723 0.000000 8 C 3.780532 2.940722 0.000000 9 H 3.922931 4.658482 2.638093 0.000000 10 H 3.393708 5.305073 4.573361 2.493101 0.000000 11 H 2.134107 4.573362 5.305073 4.305502 2.457956 12 H 1.090230 2.638094 4.658482 5.013026 4.305502 13 H 3.453673 1.081191 2.699648 4.925866 6.004391 14 H 4.221654 2.699648 1.081191 3.719265 5.562206 15 S 4.409847 3.601962 3.601960 4.864215 5.866089 16 O 5.297108 3.838701 3.838709 5.677206 6.999324 17 O 4.776566 4.604084 4.604098 5.202302 5.791883 18 H 2.703310 1.079968 4.020630 5.614223 5.937838 19 H 4.664381 4.020630 1.079968 2.439382 4.766669 11 12 13 14 15 11 H 0.000000 12 H 2.493101 0.000000 13 H 5.562206 3.719265 0.000000 14 H 6.004391 4.925866 2.080823 0.000000 15 S 5.866091 4.864219 3.554604 3.554603 0.000000 16 O 6.999321 5.677199 3.407608 3.407615 1.406241 17 O 5.791875 5.202283 4.779132 4.779142 1.404995 18 H 4.766669 2.439382 1.799522 3.721761 4.163494 19 H 5.937838 5.614223 3.721761 1.799522 4.163491 16 17 18 19 16 O 0.000000 17 O 2.631289 0.000000 18 H 4.365700 5.058698 0.000000 19 H 4.365712 5.058719 5.100494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232753 0.5735786 0.5481194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7846455819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.131707615233E-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= 56 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.43D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.19D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101868 0.000003247 -0.000123625 2 6 -0.000101863 -0.000003258 -0.000123606 3 6 -0.000055472 0.000004650 -0.000058926 4 6 -0.000002627 -0.000002926 -0.000002740 5 6 -0.000002618 0.000002927 -0.000002723 6 6 -0.000055469 -0.000004651 -0.000058936 7 6 -0.000147478 -0.000004127 -0.000175363 8 6 -0.000147491 0.000004122 -0.000175381 9 1 -0.000004794 0.000000497 -0.000005401 10 1 0.000004808 0.000000667 0.000002346 11 1 0.000004809 -0.000000666 0.000002344 12 1 -0.000004795 -0.000000497 -0.000005408 13 1 -0.000016570 0.000000102 -0.000017373 14 1 -0.000016578 -0.000000091 -0.000017383 15 16 0.000291098 -0.000000036 0.000504675 16 8 -0.000084364 0.000000012 0.000054802 17 8 0.000465981 0.000000026 0.000233240 18 1 -0.000012360 -0.000000288 -0.000015270 19 1 -0.000012349 0.000000289 -0.000015271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504675 RMS 0.000117932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013656678 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.19132 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.922723 0.743966 -0.988327 2 6 0 -0.922723 -0.743970 -0.988328 3 6 0 -1.956289 -1.416381 -0.182107 4 6 0 -2.869278 -0.729154 0.530486 5 6 0 -2.869279 0.729151 0.530485 6 6 0 -1.956290 1.416378 -0.182108 7 6 0 -0.029452 1.470314 -1.680925 8 6 0 -0.029454 -1.470317 -1.680928 9 1 0 -1.945946 -2.506502 -0.193310 10 1 0 -3.632065 -1.228973 1.125974 11 1 0 -3.632066 1.228970 1.125972 12 1 0 -1.945947 2.506499 -0.193312 13 1 0 0.751169 1.040203 -2.292981 14 1 0 0.751165 -1.040206 -2.292985 15 16 0 2.100765 -0.000007 0.852978 16 8 0 3.147598 0.000006 -0.086023 17 8 0 1.933536 0.000018 2.248042 18 1 0 -0.021341 2.550184 -1.691667 19 1 0 -0.021344 -2.550188 -1.691671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526925 1.473223 0.000000 4 C 2.875057 2.469026 1.346707 0.000000 5 C 2.469026 2.875057 2.438164 1.458305 0.000000 6 C 1.473223 2.526925 2.832759 2.438164 1.346707 7 C 1.343579 2.486097 3.780498 4.218129 3.674816 8 C 2.486097 1.343579 2.441734 3.674816 4.218129 9 H 3.499226 2.187592 1.090228 2.129645 3.441784 10 H 3.962738 3.470739 2.134109 1.089159 2.184193 11 H 3.470739 3.962738 3.393697 2.184193 1.089159 12 H 2.187592 3.499226 3.922910 3.441784 2.129646 13 H 2.142847 2.772599 4.221483 4.920389 4.601777 14 H 2.772599 2.142846 3.453639 4.601777 4.920389 15 S 3.617371 3.617370 4.420091 5.033585 5.033587 16 O 4.234990 4.234993 5.297646 6.092172 6.092170 17 O 4.380155 4.380163 4.800266 5.152545 5.152540 18 H 2.137662 3.486922 4.664380 4.878808 4.045352 19 H 3.486922 2.137662 2.703389 4.045352 4.878809 6 7 8 9 10 6 C 0.000000 7 C 2.441734 0.000000 8 C 3.780498 2.940631 0.000000 9 H 3.922910 4.658435 2.638111 0.000000 10 H 3.393697 5.305059 4.573374 2.493108 0.000000 11 H 2.134109 4.573374 5.305059 4.305492 2.457943 12 H 1.090228 2.638111 4.658435 5.013002 4.305492 13 H 3.453639 1.081192 2.699387 4.925664 6.004261 14 H 4.221483 2.699387 1.081192 3.719284 5.562160 15 S 4.420095 3.622200 3.622199 4.873716 5.869431 16 O 5.297642 3.846968 3.846977 5.677877 6.995939 17 O 4.800255 4.631617 4.631633 5.224292 5.809077 18 H 2.703389 1.079955 4.020524 5.614202 5.937883 19 H 4.664380 4.020524 1.079955 2.439485 4.766764 11 12 13 14 15 11 H 0.000000 12 H 2.493108 0.000000 13 H 5.562160 3.719284 0.000000 14 H 6.004261 4.925664 2.080409 0.000000 15 S 5.869434 4.873722 3.577779 3.577781 0.000000 16 O 6.995936 5.677871 3.419875 3.419885 1.406266 17 O 5.809069 5.224274 4.806336 4.806350 1.405052 18 H 4.766763 2.439485 1.799554 3.721459 4.181152 19 H 5.937883 5.614202 3.721459 1.799554 4.181149 16 17 18 19 16 O 0.000000 17 O 2.630933 0.000000 18 H 4.373063 5.083916 0.000000 19 H 4.373075 5.083940 5.100372 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174071 0.5715501 0.5453929 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5400221292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.132204907759E-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=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.42D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.54D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094851 0.000003049 -0.000114335 2 6 -0.000094860 -0.000003042 -0.000114361 3 6 -0.000052833 0.000004333 -0.000055997 4 6 -0.000004679 -0.000002734 -0.000005464 5 6 -0.000004685 0.000002732 -0.000005475 6 6 -0.000052829 -0.000004334 -0.000055982 7 6 -0.000136324 -0.000003796 -0.000160886 8 6 -0.000136321 0.000003801 -0.000160879 9 1 -0.000004561 0.000000463 -0.000005120 10 1 0.000004205 0.000000620 0.000001810 11 1 0.000004205 -0.000000619 0.000001812 12 1 -0.000004559 -0.000000464 -0.000005115 13 1 -0.000015291 0.000000101 -0.000015885 14 1 -0.000015284 -0.000000113 -0.000015876 15 16 0.000275690 -0.000000038 0.000476979 16 8 -0.000090626 0.000000012 0.000051075 17 8 0.000446433 0.000000029 0.000211704 18 1 -0.000011408 -0.000000267 -0.000014003 19 1 -0.000011422 0.000000266 -0.000014003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476979 RMS 0.000111241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015170174 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43562 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.927901 0.743953 -0.994500 2 6 0 -0.927902 -0.743956 -0.994501 3 6 0 -1.959101 -1.416371 -0.185252 4 6 0 -2.869809 -0.729153 0.530265 5 6 0 -2.869809 0.729150 0.530265 6 6 0 -1.959100 1.416368 -0.185251 7 6 0 -0.036685 1.470270 -1.689756 8 6 0 -0.036687 -1.470274 -1.689758 9 1 0 -1.948937 -2.506490 -0.196685 10 1 0 -3.630785 -1.228966 1.128058 11 1 0 -3.630784 1.228964 1.128058 12 1 0 -1.948936 2.506487 -0.196684 13 1 0 0.742380 1.040003 -2.303684 14 1 0 0.742378 -1.040008 -2.303686 15 16 0 2.105994 -0.000008 0.862327 16 8 0 3.144981 0.000007 -0.085385 17 8 0 1.951575 0.000019 2.258923 18 1 0 -0.028608 2.550126 -1.700679 19 1 0 -0.028612 -2.550130 -1.700683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526907 1.473227 0.000000 4 C 2.875058 2.469035 1.346708 0.000000 5 C 2.469035 2.875058 2.438158 1.458303 0.000000 6 C 1.473227 2.526907 2.832740 2.438158 1.346708 7 C 1.343571 2.486050 3.780465 4.218121 3.674825 8 C 2.486050 1.343571 2.441745 3.674825 4.218121 9 H 3.499201 2.187590 1.090226 2.129645 3.441777 10 H 3.962732 3.470745 2.134111 1.089153 2.184184 11 H 3.470745 3.962732 3.393686 2.184184 1.089153 12 H 2.187590 3.499201 3.922888 3.441777 2.129645 13 H 2.142766 2.772420 4.221319 4.920273 4.601717 14 H 2.772420 2.142766 3.453607 4.601717 4.920273 15 S 3.633978 3.633977 4.430406 5.039894 5.039895 16 O 4.238905 4.238909 5.297901 6.090025 6.090023 17 O 4.407900 4.407908 4.824266 5.173558 5.173552 18 H 2.137681 3.486889 4.664378 4.878853 4.045428 19 H 3.486889 2.137680 2.703466 4.045428 4.878853 6 7 8 9 10 6 C 0.000000 7 C 2.441745 0.000000 8 C 3.780465 2.940544 0.000000 9 H 3.922888 4.658389 2.638126 0.000000 10 H 3.393686 5.305045 4.573385 2.493115 0.000000 11 H 2.134111 4.573385 5.305045 4.305481 2.457930 12 H 1.090226 2.638126 4.658389 5.012977 4.305481 13 H 3.453607 1.081194 2.699138 4.925470 6.004136 14 H 4.221319 2.699138 1.081194 3.719301 5.562116 15 S 4.430409 3.642240 3.642238 4.883280 5.872953 16 O 5.297896 3.854696 3.854705 5.678285 6.992412 17 O 4.824253 4.659064 4.659081 5.246580 5.826835 18 H 2.703466 1.079941 4.020423 5.614181 5.937927 19 H 4.664378 4.020423 1.079941 2.439583 4.766854 11 12 13 14 15 11 H 0.000000 12 H 2.493115 0.000000 13 H 5.562116 3.719302 0.000000 14 H 6.004136 4.925470 2.080011 0.000000 15 S 5.872956 4.883285 3.600651 3.600650 0.000000 16 O 6.992409 5.678277 3.431462 3.431471 1.406291 17 O 5.826826 5.246558 4.833332 4.833344 1.405107 18 H 4.766855 2.439583 1.799585 3.721169 4.198655 19 H 5.937927 5.614181 3.721169 1.799585 4.198652 16 17 18 19 16 O 0.000000 17 O 2.630589 0.000000 18 H 4.379949 5.109073 0.000000 19 H 4.379963 5.109098 5.100256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117717 0.5695006 0.5426890 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2991473307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.132671416364E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.68D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087997 0.000002810 -0.000105277 2 6 -0.000087994 -0.000002819 -0.000105259 3 6 -0.000050249 0.000003991 -0.000053093 4 6 -0.000006782 -0.000002511 -0.000008051 5 6 -0.000006774 0.000002512 -0.000008038 6 6 -0.000050245 -0.000003991 -0.000053101 7 6 -0.000125311 -0.000003465 -0.000146739 8 6 -0.000125324 0.000003456 -0.000146755 9 1 -0.000004328 0.000000429 -0.000004829 10 1 0.000003595 0.000000567 0.000001313 11 1 0.000003595 -0.000000568 0.000001311 12 1 -0.000004329 -0.000000429 -0.000004834 13 1 -0.000014003 0.000000119 -0.000014422 14 1 -0.000014012 -0.000000107 -0.000014432 15 16 0.000260880 -0.000000040 0.000449682 16 8 -0.000096707 0.000000013 0.000047862 17 8 0.000426973 0.000000030 0.000190203 18 1 -0.000010499 -0.000000242 -0.000012768 19 1 -0.000010488 0.000000244 -0.000012770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449682 RMS 0.000104713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.016958610 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.67991 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.933023 0.743940 -1.000558 2 6 0 -0.933024 -0.743943 -1.000559 3 6 0 -1.961960 -1.416362 -0.188432 4 6 0 -2.870485 -0.729152 0.529866 5 6 0 -2.870485 0.729149 0.529865 6 6 0 -1.961960 1.416359 -0.188432 7 6 0 -0.043772 1.470230 -1.698339 8 6 0 -0.043775 -1.470233 -1.698342 9 1 0 -1.951971 -2.506478 -0.200088 10 1 0 -3.629730 -1.228959 1.129849 11 1 0 -3.629731 1.228957 1.129847 12 1 0 -1.951972 2.506475 -0.200089 13 1 0 0.733813 1.039813 -2.314040 14 1 0 0.733809 -1.039817 -2.314046 15 16 0 2.111211 -0.000009 0.871690 16 8 0 3.142007 0.000007 -0.084961 17 8 0 1.969974 0.000021 2.269736 18 1 0 -0.035727 2.550071 -1.709434 19 1 0 -0.035731 -2.550074 -1.709439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526888 1.473230 0.000000 4 C 2.875058 2.469043 1.346709 0.000000 5 C 2.469043 2.875058 2.438152 1.458301 0.000000 6 C 1.473230 2.526888 2.832721 2.438152 1.346709 7 C 1.343563 2.486006 3.780433 4.218113 3.674833 8 C 2.486006 1.343563 2.441754 3.674833 4.218113 9 H 3.499175 2.187587 1.090224 2.129645 3.441770 10 H 3.962726 3.470750 2.134114 1.089147 2.184176 11 H 3.470750 3.962726 3.393675 2.184176 1.089147 12 H 2.187587 3.499175 3.922867 3.441770 2.129645 13 H 2.142689 2.772249 4.221161 4.920163 4.601660 14 H 2.772249 2.142689 3.453576 4.601660 4.920163 15 S 3.650498 3.650496 4.440792 5.046363 5.046366 16 O 4.242360 4.242364 5.297856 6.087671 6.087669 17 O 4.435722 4.435731 4.848591 5.195083 5.195077 18 H 2.137698 3.486857 4.664377 4.878895 4.045500 19 H 3.486857 2.137698 2.703539 4.045500 4.878895 6 7 8 9 10 6 C 0.000000 7 C 2.441754 0.000000 8 C 3.780433 2.940463 0.000000 9 H 3.922867 4.658345 2.638140 0.000000 10 H 3.393675 5.305031 4.573396 2.493122 0.000000 11 H 2.134114 4.573395 5.305031 4.305471 2.457916 12 H 1.090224 2.638139 4.658345 5.012953 4.305471 13 H 3.453576 1.081197 2.698900 4.925283 6.004016 14 H 4.221161 2.698900 1.081197 3.719318 5.562073 15 S 4.440797 3.662049 3.662048 4.892907 5.876680 16 O 5.297852 3.861830 3.861841 5.678409 6.988744 17 O 4.848578 4.686396 4.686414 5.269176 5.845205 18 H 2.703539 1.079928 4.020327 5.614161 5.937967 19 H 4.664377 4.020327 1.079928 2.439676 4.766941 11 12 13 14 15 11 H 0.000000 12 H 2.493122 0.000000 13 H 5.562073 3.719318 0.000000 14 H 6.004016 4.925283 2.079630 0.000000 15 S 5.876684 4.892915 3.623166 3.623169 0.000000 16 O 6.988741 5.678402 3.442294 3.442306 1.406315 17 O 5.845197 5.269156 4.860069 4.860085 1.405162 18 H 4.766941 2.439676 1.799616 3.720891 4.215976 19 H 5.937968 5.614161 3.720892 1.799616 4.215973 16 17 18 19 16 O 0.000000 17 O 2.630259 0.000000 18 H 4.386311 5.134140 0.000000 19 H 4.386327 5.134167 5.100145 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063806 0.5674297 0.5400088 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0622545392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.133107910233E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.54D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.74D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081280 0.000002570 -0.000096397 2 6 -0.000081283 -0.000002569 -0.000096411 3 6 -0.000047734 0.000003629 -0.000050227 4 6 -0.000008902 -0.000002285 -0.000010466 5 6 -0.000008907 0.000002283 -0.000010475 6 6 -0.000047737 -0.000003631 -0.000050221 7 6 -0.000114528 -0.000003111 -0.000133015 8 6 -0.000114534 0.000003117 -0.000133020 9 1 -0.000004113 0.000000390 -0.000004562 10 1 0.000002977 0.000000514 0.000000842 11 1 0.000002977 -0.000000514 0.000000842 12 1 -0.000004112 -0.000000391 -0.000004559 13 1 -0.000012740 0.000000108 -0.000013024 14 1 -0.000012737 -0.000000115 -0.000013019 15 16 0.000246741 -0.000000048 0.000422860 16 8 -0.000102576 0.000000022 0.000045226 17 8 0.000407670 0.000000029 0.000168773 18 1 -0.000009588 -0.000000219 -0.000011572 19 1 -0.000009596 0.000000219 -0.000011573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422860 RMS 0.000098375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019079310 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.92421 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.938080 0.743927 -1.006488 2 6 0 -0.938081 -0.743930 -1.006489 3 6 0 -1.964875 -1.416352 -0.191651 4 6 0 -2.871327 -0.729151 0.529271 5 6 0 -2.871327 0.729148 0.529271 6 6 0 -1.964874 1.416349 -0.191651 7 6 0 -0.050693 1.470191 -1.706648 8 6 0 -0.050697 -1.470195 -1.706652 9 1 0 -1.955057 -2.506465 -0.203523 10 1 0 -3.628935 -1.228953 1.131313 11 1 0 -3.628935 1.228950 1.131313 12 1 0 -1.955056 2.506462 -0.203523 13 1 0 0.725496 1.039631 -2.324014 14 1 0 0.725492 -1.039635 -2.324019 15 16 0 2.116415 -0.000010 0.881064 16 8 0 3.138647 0.000008 -0.084768 17 8 0 1.988753 0.000022 2.280468 18 1 0 -0.042677 2.550018 -1.717906 19 1 0 -0.042682 -2.550022 -1.717912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526870 1.473234 0.000000 4 C 2.875058 2.469052 1.346711 0.000000 5 C 2.469052 2.875058 2.438146 1.458299 0.000000 6 C 1.473234 2.526870 2.832702 2.438146 1.346711 7 C 1.343555 2.485963 3.780402 4.218105 3.674840 8 C 2.485963 1.343555 2.441762 3.674840 4.218105 9 H 3.499149 2.187584 1.090222 2.129644 3.441763 10 H 3.962720 3.470755 2.134115 1.089140 2.184167 11 H 3.470755 3.962720 3.393664 2.184167 1.089140 12 H 2.187584 3.499149 3.922845 3.441763 2.129644 13 H 2.142616 2.772085 4.221010 4.920057 4.601605 14 H 2.772085 2.142616 3.453547 4.601605 4.920057 15 S 3.666911 3.666909 4.451255 5.053017 5.053019 16 O 4.245314 4.245318 5.297494 6.085106 6.085103 17 O 4.463611 4.463621 4.873260 5.217161 5.217154 18 H 2.137716 3.486827 4.664375 4.878936 4.045570 19 H 3.486827 2.137716 2.703610 4.045570 4.878936 6 7 8 9 10 6 C 0.000000 7 C 2.441762 0.000000 8 C 3.780402 2.940386 0.000000 9 H 3.922845 4.658303 2.638151 0.000000 10 H 3.393664 5.305018 4.573405 2.493129 0.000000 11 H 2.134115 4.573405 5.305018 4.305460 2.457903 12 H 1.090222 2.638151 4.658303 5.012928 4.305460 13 H 3.453547 1.081200 2.698674 4.925104 6.003901 14 H 4.221010 2.698673 1.081200 3.719333 5.562032 15 S 4.451260 3.681589 3.681588 4.902605 5.880644 16 O 5.297488 3.868310 3.868323 5.678234 6.984939 17 O 4.873246 4.713580 4.713599 5.292101 5.864244 18 H 2.703610 1.079915 4.020237 5.614141 5.938006 19 H 4.664375 4.020237 1.079915 2.439764 4.767024 11 12 13 14 15 11 H 0.000000 12 H 2.493129 0.000000 13 H 5.562032 3.719333 0.000000 14 H 6.003901 4.925104 2.079266 0.000000 15 S 5.880647 4.902613 3.645275 3.645277 0.000000 16 O 6.984935 5.678224 3.452294 3.452307 1.406339 17 O 5.864234 5.292078 4.886498 4.886514 1.405215 18 H 4.767024 2.439764 1.799646 3.720627 4.233080 19 H 5.938006 5.614141 3.720627 1.799646 4.233076 16 17 18 19 16 O 0.000000 17 O 2.629943 0.000000 18 H 4.392096 5.159087 0.000000 19 H 4.392114 5.159117 5.100040 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012474 0.5653370 0.5373539 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8296113250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.133515274518E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.64D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074757 0.000002306 -0.000087780 2 6 -0.000074758 -0.000002308 -0.000087781 3 6 -0.000045325 0.000003248 -0.000047444 4 6 -0.000011052 -0.000002044 -0.000012724 5 6 -0.000011049 0.000002043 -0.000012719 6 6 -0.000045321 -0.000003248 -0.000047444 7 6 -0.000103993 -0.000002758 -0.000119726 8 6 -0.000104003 0.000002756 -0.000119735 9 1 -0.000003897 0.000000352 -0.000004283 10 1 0.000002358 0.000000456 0.000000412 11 1 0.000002358 -0.000000456 0.000000412 12 1 -0.000003897 -0.000000352 -0.000004284 13 1 -0.000011486 0.000000110 -0.000011669 14 1 -0.000011487 -0.000000108 -0.000011672 15 16 0.000233357 -0.000000050 0.000396598 16 8 -0.000108205 0.000000023 0.000043233 17 8 0.000388577 0.000000031 0.000147425 18 1 -0.000008710 -0.000000194 -0.000010409 19 1 -0.000008709 0.000000194 -0.000010410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396598 RMS 0.000092258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021601496 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.16850 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943064 0.743914 -1.012272 2 6 0 -0.943065 -0.743917 -1.012273 3 6 0 -1.967852 -1.416343 -0.194909 4 6 0 -2.872358 -0.729150 0.528464 5 6 0 -2.872358 0.729147 0.528464 6 6 0 -1.967852 1.416339 -0.194909 7 6 0 -0.057425 1.470156 -1.714650 8 6 0 -0.057429 -1.470160 -1.714655 9 1 0 -1.958200 -2.506453 -0.206990 10 1 0 -3.628432 -1.228946 1.132424 11 1 0 -3.628432 1.228943 1.132423 12 1 0 -1.958199 2.506450 -0.206990 13 1 0 0.717467 1.039457 -2.333556 14 1 0 0.717462 -1.039461 -2.333562 15 16 0 2.121606 -0.000011 0.890438 16 8 0 3.134877 0.000010 -0.084825 17 8 0 2.007936 0.000024 2.291100 18 1 0 -0.049434 2.549968 -1.726062 19 1 0 -0.049440 -2.549972 -1.726069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526852 1.473237 0.000000 4 C 2.875058 2.469060 1.346712 0.000000 5 C 2.469060 2.875058 2.438139 1.458296 0.000000 6 C 1.473237 2.526852 2.832682 2.438139 1.346712 7 C 1.343547 2.485923 3.780373 4.218098 3.674847 8 C 2.485923 1.343547 2.441770 3.674847 4.218098 9 H 3.499123 2.187581 1.090220 2.129644 3.441756 10 H 3.962713 3.470759 2.134117 1.089133 2.184157 11 H 3.470759 3.962713 3.393652 2.184157 1.089133 12 H 2.187581 3.499123 3.922823 3.441756 2.129644 13 H 2.142546 2.771927 4.220865 4.919957 4.601553 14 H 2.771927 2.142546 3.453519 4.601553 4.919956 15 S 3.683196 3.683194 4.461799 5.059876 5.059879 16 O 4.247724 4.247729 5.296794 6.082325 6.082322 17 O 4.491552 4.491562 4.898289 5.239833 5.239826 18 H 2.137734 3.486797 4.664374 4.878975 4.045637 19 H 3.486797 2.137734 2.703677 4.045637 4.878976 6 7 8 9 10 6 C 0.000000 7 C 2.441770 0.000000 8 C 3.780373 2.940315 0.000000 9 H 3.922823 4.658262 2.638160 0.000000 10 H 3.393652 5.305004 4.573412 2.493136 0.000000 11 H 2.134117 4.573412 5.305004 4.305449 2.457889 12 H 1.090220 2.638160 4.658262 5.012903 4.305449 13 H 3.453519 1.081205 2.698458 4.924932 6.003791 14 H 4.220865 2.698458 1.081205 3.719347 5.561992 15 S 4.461804 3.700818 3.700816 4.912374 5.884877 16 O 5.296787 3.874075 3.874089 5.677739 6.981001 17 O 4.898274 4.740574 4.740596 5.315366 5.884007 18 H 2.703677 1.079903 4.020152 5.614122 5.938043 19 H 4.664374 4.020152 1.079903 2.439848 4.767103 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 5.561992 3.719347 0.000000 14 H 6.003791 4.924932 2.078918 0.000000 15 S 5.884881 4.912383 3.666911 3.666913 0.000000 16 O 6.980998 5.677728 3.461374 3.461389 1.406363 17 O 5.883997 5.315342 4.912553 4.912571 1.405267 18 H 4.767103 2.439848 1.799676 3.720375 4.249928 19 H 5.938043 5.614122 3.720375 1.799676 4.249924 16 17 18 19 16 O 0.000000 17 O 2.629642 0.000000 18 H 4.397248 5.183877 0.000000 19 H 4.397268 5.183910 5.099941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963878 0.5632220 0.5347259 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6015235240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic IRC PM6.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) = -0.133894504616E-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= 57 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.72D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068450 0.000002022 -0.000079432 2 6 -0.000068453 -0.000002024 -0.000079438 3 6 -0.000043006 0.000002847 -0.000044720 4 6 -0.000013214 -0.000001788 -0.000014811 5 6 -0.000013215 0.000001787 -0.000014813 6 6 -0.000043004 -0.000002847 -0.000044716 7 6 -0.000093750 -0.000002392 -0.000106910 8 6 -0.000093757 0.000002392 -0.000106918 9 1 -0.000003693 0.000000311 -0.000004017 10 1 0.000001739 0.000000396 0.000000014 11 1 0.000001739 -0.000000396 0.000000014 12 1 -0.000003693 -0.000000311 -0.000004017 13 1 -0.000010255 0.000000100 -0.000010374 14 1 -0.000010256 -0.000000101 -0.000010373 15 16 0.000220803 -0.000000054 0.000370968 16 8 -0.000113572 0.000000025 0.000041929 17 8 0.000369751 0.000000033 0.000126195 18 1 -0.000007855 -0.000000168 -0.000009291 19 1 -0.000007857 0.000000168 -0.000009292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370968 RMS 0.000086391 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024599362 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.41278 # 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 -14.41278 2 -0.01735 -14.16850 3 -0.01731 -13.92421 4 -0.01727 -13.67991 5 -0.01722 -13.43562 6 -0.01717 -13.19132 7 -0.01712 -12.94703 8 -0.01706 -12.70273 9 -0.01700 -12.45843 10 -0.01694 -12.21413 11 -0.01688 -11.96983 12 -0.01681 -11.72553 13 -0.01673 -11.48122 14 -0.01666 -11.23692 15 -0.01658 -10.99262 16 -0.01650 -10.74832 17 -0.01641 -10.50401 18 -0.01632 -10.25971 19 -0.01623 -10.01541 20 -0.01614 -9.77110 21 -0.01604 -9.52680 22 -0.01593 -9.28250 23 -0.01583 -9.03819 24 -0.01572 -8.79389 25 -0.01560 -8.54959 26 -0.01549 -8.30529 27 -0.01536 -8.06098 28 -0.01523 -7.81668 29 -0.01510 -7.57238 30 -0.01495 -7.32808 31 -0.01480 -7.08378 32 -0.01464 -6.83948 33 -0.01447 -6.59518 34 -0.01429 -6.35088 35 -0.01409 -6.10658 36 -0.01388 -5.86227 37 -0.01366 -5.61797 38 -0.01341 -5.37367 39 -0.01315 -5.12938 40 -0.01286 -4.88509 41 -0.01255 -4.64081 42 -0.01221 -4.39654 43 -0.01184 -4.15227 44 -0.01143 -3.90802 45 -0.01098 -3.66377 46 -0.01049 -3.41953 47 -0.00995 -3.17529 48 -0.00935 -2.93105 49 -0.00869 -2.68681 50 -0.00797 -2.44257 51 -0.00718 -2.19832 52 -0.00634 -1.95406 53 -0.00543 -1.70980 54 -0.00448 -1.46553 55 -0.00351 -1.22126 56 -0.00254 -0.97699 57 -0.00162 -0.73273 58 -0.00082 -0.48847 59 -0.00024 -0.24425 60 0.00000 0.00000 61 -0.00030 0.24426 62 -0.00137 0.48848 63 -0.00339 0.73274 64 -0.00646 0.97701 65 -0.01051 1.22129 66 -0.01535 1.46556 67 -0.02076 1.70983 68 -0.02653 1.95410 69 -0.03250 2.19837 70 -0.03852 2.44264 71 -0.04447 2.68691 72 -0.05023 2.93118 73 -0.05570 3.17545 74 -0.06081 3.41971 75 -0.06548 3.66394 76 -0.06963 3.90815 77 -0.07324 4.15228 78 -0.07630 4.39630 79 -0.07883 4.64017 80 -0.08093 4.88394 81 -0.08267 5.12777 82 -0.08414 5.37175 83 -0.08540 5.61580 84 -0.08647 5.85983 85 -0.08740 6.10381 86 -0.08822 6.34776 87 -0.08895 6.59173 88 -0.08963 6.83578 89 -0.09026 7.07991 90 -0.09087 7.32412 91 -0.09145 7.56837 92 -0.09202 7.81264 93 -0.09257 8.05693 94 -0.09310 8.30122 95 -0.09362 8.54552 96 -0.09413 8.78982 97 -0.09462 9.03412 98 -0.09510 9.27842 99 -0.09556 9.52272 100 -0.09601 9.76703 101 -0.09645 10.01133 102 -0.09687 10.25563 103 -0.09728 10.49993 104 -0.09768 10.74423 105 -0.09807 10.98854 106 -0.09845 11.23284 107 -0.09881 11.47714 108 -0.09916 11.72144 109 -0.09950 11.96574 110 -0.09983 12.21005 111 -0.10014 12.45435 112 -0.10045 12.69865 113 -0.10075 12.94295 114 -0.10103 13.18726 115 -0.10130 13.43156 116 -0.10157 13.67586 117 -0.10182 13.92016 118 -0.10207 14.16447 119 -0.10230 14.40877 120 -0.10252 14.65307 121 -0.10274 14.89737 122 -0.10295 15.14168 123 -0.10314 15.38598 124 -0.10333 15.63028 125 -0.10351 15.87458 126 -0.10369 16.11888 127 -0.10385 16.36319 128 -0.10400 16.60749 129 -0.10415 16.85179 130 -0.10429 17.09609 131 -0.10442 17.34039 132 -0.10455 17.58470 133 -0.10467 17.82900 134 -0.10478 18.07330 135 -0.10488 18.31760 136 -0.10498 18.56191 137 -0.10507 18.80621 138 -0.10515 19.05051 139 -0.10523 19.29481 140 -0.10529 19.53912 141 -0.10536 19.78342 142 -0.10541 20.02773 143 -0.10546 20.27203 144 -0.10551 20.51634 145 -0.10555 20.76064 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943064 0.743914 -1.012272 2 6 0 -0.943065 -0.743917 -1.012273 3 6 0 -1.967852 -1.416343 -0.194909 4 6 0 -2.872358 -0.729150 0.528464 5 6 0 -2.872358 0.729147 0.528464 6 6 0 -1.967852 1.416339 -0.194909 7 6 0 -0.057425 1.470156 -1.714650 8 6 0 -0.057429 -1.470160 -1.714655 9 1 0 -1.958200 -2.506453 -0.206990 10 1 0 -3.628432 -1.228946 1.132424 11 1 0 -3.628432 1.228943 1.132423 12 1 0 -1.958199 2.506450 -0.206990 13 1 0 0.717467 1.039457 -2.333556 14 1 0 0.717462 -1.039461 -2.333562 15 16 0 2.121606 -0.000011 0.890438 16 8 0 3.134877 0.000010 -0.084825 17 8 0 2.007936 0.000024 2.291100 18 1 0 -0.049434 2.549968 -1.726062 19 1 0 -0.049440 -2.549972 -1.726069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526852 1.473237 0.000000 4 C 2.875058 2.469060 1.346712 0.000000 5 C 2.469060 2.875058 2.438139 1.458296 0.000000 6 C 1.473237 2.526852 2.832682 2.438139 1.346712 7 C 1.343547 2.485923 3.780373 4.218098 3.674847 8 C 2.485923 1.343547 2.441770 3.674847 4.218098 9 H 3.499123 2.187581 1.090220 2.129644 3.441756 10 H 3.962713 3.470759 2.134117 1.089133 2.184157 11 H 3.470759 3.962713 3.393652 2.184157 1.089133 12 H 2.187581 3.499123 3.922823 3.441756 2.129644 13 H 2.142546 2.771927 4.220865 4.919957 4.601553 14 H 2.771927 2.142546 3.453519 4.601553 4.919956 15 S 3.683196 3.683194 4.461799 5.059876 5.059879 16 O 4.247724 4.247729 5.296794 6.082325 6.082322 17 O 4.491552 4.491562 4.898289 5.239833 5.239826 18 H 2.137734 3.486797 4.664374 4.878975 4.045637 19 H 3.486797 2.137734 2.703677 4.045637 4.878976 6 7 8 9 10 6 C 0.000000 7 C 2.441770 0.000000 8 C 3.780373 2.940315 0.000000 9 H 3.922823 4.658262 2.638160 0.000000 10 H 3.393652 5.305004 4.573412 2.493136 0.000000 11 H 2.134117 4.573412 5.305004 4.305449 2.457889 12 H 1.090220 2.638160 4.658262 5.012903 4.305449 13 H 3.453519 1.081205 2.698458 4.924932 6.003791 14 H 4.220865 2.698458 1.081205 3.719347 5.561992 15 S 4.461804 3.700818 3.700816 4.912374 5.884877 16 O 5.296787 3.874075 3.874089 5.677739 6.981001 17 O 4.898274 4.740574 4.740596 5.315366 5.884007 18 H 2.703677 1.079903 4.020152 5.614122 5.938043 19 H 4.664374 4.020152 1.079903 2.439848 4.767103 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 5.561992 3.719347 0.000000 14 H 6.003791 4.924932 2.078918 0.000000 15 S 5.884881 4.912383 3.666911 3.666913 0.000000 16 O 6.980998 5.677728 3.461374 3.461389 1.406363 17 O 5.883997 5.315342 4.912553 4.912571 1.405267 18 H 4.767103 2.439848 1.799676 3.720375 4.249928 19 H 5.938043 5.614122 3.720375 1.799676 4.249924 16 17 18 19 16 O 0.000000 17 O 2.629642 0.000000 18 H 4.397248 5.183877 0.000000 19 H 4.397268 5.183910 5.099941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963878 0.5632220 0.5347259 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03313 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11232 0.13537 0.13851 0.14948 Alpha virt. eigenvalues -- 0.16351 0.18497 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21539 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946355 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946355 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174329 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133031 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133032 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174328 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.369079 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.369079 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847566 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851642 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851642 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847566 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.836006 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836006 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.856726 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.576386 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.567730 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841572 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.841572 Mulliken charges: 1 1 C 0.053645 2 C 0.053645 3 C -0.174329 4 C -0.133031 5 C -0.133032 6 C -0.174328 7 C -0.369079 8 C -0.369079 9 H 0.152434 10 H 0.148358 11 H 0.148358 12 H 0.152434 13 H 0.163994 14 H 0.163994 15 S 1.143274 16 O -0.576386 17 O -0.567730 18 H 0.158428 19 H 0.158428 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053645 2 C 0.053645 3 C -0.021895 4 C 0.015327 5 C 0.015327 6 C -0.021894 7 C -0.046656 8 C -0.046657 15 S 1.143274 16 O -0.576386 17 O -0.567730 APT charges: 1 1 C 0.053645 2 C 0.053645 3 C -0.174329 4 C -0.133031 5 C -0.133032 6 C -0.174328 7 C -0.369079 8 C -0.369079 9 H 0.152434 10 H 0.148358 11 H 0.148358 12 H 0.152434 13 H 0.163994 14 H 0.163994 15 S 1.143274 16 O -0.576386 17 O -0.567730 18 H 0.158428 19 H 0.158428 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053645 2 C 0.053645 3 C -0.021895 4 C 0.015327 5 C 0.015327 6 C -0.021894 7 C -0.046656 8 C -0.046657 15 S 1.143274 16 O -0.576386 17 O -0.567730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4965 Y= -0.0001 Z= -0.6505 Tot= 2.5799 N-N= 3.206015235240D+02 E-N=-5.697957663877D+02 KE=-3.403485707009D+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 TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 6 minutes 56.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 18 13:13:45 2018.