Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10748. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exe rcise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=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=1,131=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=1,131=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 0.65604 -0.72993 -0.64526 C 1.80164 -1.41358 -0.05877 C 2.85283 -0.724 0.44645 C 2.85284 0.72399 0.44645 C 1.80165 1.41358 -0.05878 C -0.48514 1.41322 -0.99086 C -0.48516 -1.41321 -0.99084 H 1.7839 -2.50333 -0.05893 H 3.71958 -1.23183 0.86827 H 3.71959 1.23182 0.86827 H 1.78391 2.50332 -0.05894 H -0.60153 2.46559 -0.7584 H -0.60154 -2.46558 -0.75838 S -1.81079 -0.00001 0.37048 H -1.17754 1.09227 -1.76334 H -1.17754 -1.09226 -1.76334 O -1.42184 0.00003 1.74026 O -3.12575 -0.00001 -0.18047 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= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. 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 0.656048 0.729923 -0.645262 2 6 0 0.656044 -0.729925 -0.645256 3 6 0 1.801642 -1.413583 -0.058774 4 6 0 2.852832 -0.723998 0.446452 5 6 0 2.852836 0.723987 0.446450 6 6 0 1.801651 1.413576 -0.058780 7 6 0 -0.485140 1.413221 -0.990860 8 6 0 -0.485157 -1.413214 -0.990843 9 1 0 1.783898 -2.503330 -0.058929 10 1 0 3.719581 -1.231834 0.868274 11 1 0 3.719586 1.231820 0.868271 12 1 0 1.783913 2.503324 -0.058940 13 1 0 -0.601525 2.465590 -0.758399 14 1 0 -0.601544 -2.465584 -0.758382 15 16 0 -1.810793 -0.000005 0.370483 16 1 0 -1.177544 1.092266 -1.763337 17 1 0 -1.177543 -1.092262 -1.763338 18 8 0 -1.421838 0.000029 1.740260 19 8 0 -3.125746 -0.000008 -0.180473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459848 0.000000 3 C 2.500194 1.457307 0.000000 4 C 2.851594 2.453108 1.354910 0.000000 5 C 2.453110 2.851592 2.435049 1.447985 0.000000 6 C 1.457309 2.500193 2.827159 2.435049 1.354910 7 C 1.374280 2.452513 3.753529 4.216115 3.699052 8 C 2.452511 1.374283 2.469454 3.699055 4.216116 9 H 3.474156 2.181926 1.089891 2.136364 3.437093 10 H 3.940116 3.453686 2.137976 1.089534 2.180463 11 H 3.453686 3.940114 3.396480 2.180463 1.089533 12 H 2.181927 3.474155 3.916947 3.437094 2.136365 13 H 2.146353 3.435927 4.616565 4.853630 4.051846 14 H 3.435928 2.146354 2.715043 4.051847 4.853630 15 S 2.765834 2.765826 3.902839 4.720099 4.720103 16 H 2.177945 2.816475 4.249749 4.942258 4.611155 17 H 2.816471 2.177943 3.447365 4.611151 4.942254 18 O 3.246702 3.246708 3.952929 4.524484 4.524478 19 O 3.879535 3.879528 5.127588 6.054799 6.054803 6 7 8 9 10 6 C 0.000000 7 C 2.469451 0.000000 8 C 3.753528 2.826435 0.000000 9 H 3.916946 4.621299 2.684293 0.000000 10 H 3.396480 5.303996 4.600982 2.494650 0.000000 11 H 2.137974 4.600978 5.303996 4.307892 2.463654 12 H 1.089892 2.684288 4.621298 5.006654 4.307893 13 H 2.715042 1.084004 3.887505 5.556048 5.915147 14 H 4.616565 3.887509 1.084005 2.486160 4.779150 15 S 3.902849 2.368083 2.368054 4.401458 5.687727 16 H 3.447370 1.085890 2.711748 4.960187 6.025666 17 H 4.249746 2.711750 1.085890 3.696790 5.561177 18 O 3.952916 3.214581 3.214584 4.447542 5.358361 19 O 5.127599 3.102699 3.102670 5.512350 7.033901 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 4.779147 2.486158 0.000000 14 H 5.915147 5.556048 4.931174 0.000000 15 S 5.687730 4.401474 2.969152 2.969124 0.000000 16 H 5.561180 3.696793 1.796585 3.741658 2.479364 17 H 6.025661 4.960185 3.741659 1.796587 2.479359 18 O 5.358350 4.447521 3.604886 3.604905 1.423929 19 O 7.033906 5.512367 3.575593 3.575561 1.425712 16 17 18 19 16 H 0.000000 17 H 2.184528 0.000000 18 O 3.678023 3.678040 0.000000 19 O 2.737519 2.737513 2.567590 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0052590 0.7011174 0.6546350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7112804818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.400173604368E-02 A.U. after 22 cycles NFock= 21 Conv=0.41D-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=9.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.64D-05 Max=8.37D-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=8.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.10D-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=8.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.32D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91015 -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 0.10205 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 0.30213 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948783 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948792 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 4.125512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125511 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172172 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 4.412621 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412616 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 0.844513 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.834116 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834117 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659680 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824297 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824297 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643888 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 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 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.672854 Mulliken charges: 1 1 C 0.051217 2 C 0.051208 3 C -0.172171 4 C -0.125512 5 C -0.125511 6 C -0.172172 7 C -0.412621 8 C -0.412616 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155487 13 H 0.165884 14 H 0.165883 15 S 1.340320 16 H 0.175703 17 H 0.175703 18 O -0.643888 19 O -0.672854 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051217 2 C 0.051208 3 C -0.016685 4 C 0.024715 5 C 0.024716 6 C -0.016686 7 C -0.071034 8 C -0.071030 15 S 1.340320 18 O -0.643888 19 O -0.672854 APT charges: 1 1 C 0.051217 2 C 0.051208 3 C -0.172171 4 C -0.125512 5 C -0.125511 6 C -0.172172 7 C -0.412621 8 C -0.412616 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155487 13 H 0.165884 14 H 0.165883 15 S 1.340320 16 H 0.175703 17 H 0.175703 18 O -0.643888 19 O -0.672854 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051217 2 C 0.051208 3 C -0.016685 4 C 0.024715 5 C 0.024716 6 C -0.016686 7 C -0.071034 8 C -0.071030 15 S 1.340320 18 O -0.643888 19 O -0.672854 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2224 Y= -0.0001 Z= -1.9529 Tot= 3.7680 N-N= 3.377112804818D+02 E-N=-6.035215040020D+02 KE=-3.434124232369D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.062 0.000 83.331 27.285 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 -0.000008218 0.000008251 -0.000003772 2 6 -0.000010736 -0.000008935 -0.000004490 3 6 0.000003405 -0.000000803 0.000003331 4 6 -0.000001166 -0.000003916 -0.000000277 5 6 -0.000001563 0.000003680 -0.000000576 6 6 0.000002994 0.000001239 0.000002907 7 6 0.000013230 0.000000537 -0.000006574 8 6 0.000016630 -0.000000815 -0.000007125 9 1 0.000000034 -0.000000146 -0.000000156 10 1 -0.000000055 -0.000000014 -0.000000146 11 1 0.000000405 0.000000153 0.000000103 12 1 0.000000081 -0.000000293 -0.000000094 13 1 -0.000000635 -0.000000373 0.000000619 14 1 -0.000001025 0.000001025 0.000000964 15 16 -0.000009036 0.000001048 0.000008583 16 1 -0.000001185 -0.000000455 0.000002460 17 1 -0.000001779 0.000000482 0.000002773 18 8 0.000000122 -0.000000491 0.000001643 19 8 -0.000001503 -0.000000175 -0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016630 RMS 0.000004534 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2443 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701732 0.727125 -0.663484 2 6 0 0.701728 -0.727127 -0.663478 3 6 0 1.843975 -1.412904 -0.080254 4 6 0 2.896773 -0.722813 0.426037 5 6 0 2.896777 0.722801 0.426035 6 6 0 1.843984 1.412897 -0.080260 7 6 0 -0.453910 1.404532 -0.998353 8 6 0 -0.453927 -1.404525 -0.998336 9 1 0 1.826508 -2.502519 -0.080260 10 1 0 3.762676 -1.232241 0.847603 11 1 0 3.762681 1.232227 0.847600 12 1 0 1.826523 2.502513 -0.080271 13 1 0 -0.572192 2.455256 -0.758603 14 1 0 -0.572210 -2.455250 -0.758587 15 16 0 -1.759003 -0.000005 0.341462 16 1 0 -1.125754 1.095231 -1.794435 17 1 0 -1.125753 -1.095227 -1.794435 18 8 0 -1.379345 0.000029 1.716072 19 8 0 -3.080198 -0.000008 -0.198890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454252 0.000000 3 C 2.494916 1.454363 0.000000 4 C 2.847382 2.450569 1.356812 0.000000 5 C 2.450570 2.847380 2.434329 1.445614 0.000000 6 C 1.454365 2.494915 2.825802 2.434329 1.356812 7 C 1.380770 2.447776 3.749818 4.216819 3.704152 8 C 2.447775 1.380774 2.474531 3.704155 4.216820 9 H 3.469276 2.181122 1.089755 2.137559 3.435768 10 H 3.935972 3.450784 2.138917 1.089506 2.179378 11 H 3.450784 3.935970 3.396919 2.179378 1.089505 12 H 2.181123 3.469275 3.915456 3.435769 2.137560 13 H 2.149038 3.429210 4.610931 4.851516 4.054444 14 H 3.429210 2.149040 2.717457 4.054445 4.851517 15 S 2.755694 2.755686 3.893017 4.712308 4.712312 16 H 2.180425 2.817754 4.248347 4.941306 4.609766 17 H 2.817750 2.180423 3.443635 4.609762 4.941302 18 O 3.243738 3.243744 3.951324 4.524585 4.524579 19 O 3.879118 3.879111 5.124240 6.052864 6.052868 6 7 8 9 10 6 C 0.000000 7 C 2.474527 0.000000 8 C 3.749817 2.809056 0.000000 9 H 3.915456 4.616086 2.692368 0.000000 10 H 3.396919 5.304689 4.606182 2.494650 0.000000 11 H 2.138916 4.606178 5.304689 4.307901 2.464467 12 H 1.089756 2.692363 4.616085 5.005032 4.307902 13 H 2.717456 1.084201 3.869026 5.549185 5.913426 14 H 4.610932 3.869031 1.084202 2.493234 4.781928 15 S 3.893027 2.339037 2.339007 4.392757 5.680098 16 H 3.443640 1.086640 2.708117 4.959642 6.024469 17 H 4.248344 2.708120 1.086641 3.692521 5.558406 18 O 3.951311 3.193300 3.193302 4.446015 5.358461 19 O 5.124251 3.083709 3.083679 5.509301 7.031249 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 4.781925 2.493231 0.000000 14 H 5.913426 5.549185 4.910506 0.000000 15 S 5.680102 4.392773 2.940573 2.940546 0.000000 16 H 5.558409 3.692525 1.796955 3.739693 2.482459 17 H 6.024465 4.959640 3.739694 1.796957 2.482454 18 O 5.358450 4.445994 3.578220 3.578239 1.426076 19 O 7.031254 5.509319 3.554110 3.554078 1.427423 16 17 18 19 16 H 0.000000 17 H 2.190458 0.000000 18 O 3.686114 3.686130 0.000000 19 O 2.750484 2.750477 2.561246 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207146 0.7029712 0.6560880 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0021953070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.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) = 0.370091123716E-02 A.U. after 17 cycles NFock= 16 Conv=0.23D-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=1.72D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=8.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=7.42D-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=2.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.63D-08 Max=8.81D-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=3.91D-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 0.001039280 -0.000963782 0.000634395 2 6 0.001036764 0.000963104 0.000633687 3 6 -0.000519477 0.000138584 -0.000489566 4 6 0.000229828 0.000523116 -0.000003131 5 6 0.000229423 -0.000523394 -0.000003427 6 6 -0.000519905 -0.000138123 -0.000489996 7 6 -0.003539806 -0.002002638 0.002766662 8 6 -0.003536440 0.002002415 0.002766195 9 1 -0.000018185 0.000016490 -0.000015690 10 1 -0.000015017 -0.000004644 -0.000004635 11 1 -0.000014557 0.000004788 -0.000004386 12 1 -0.000018141 -0.000016928 -0.000015630 13 1 -0.000221916 -0.000203043 0.000294991 14 1 -0.000222297 0.000203688 0.000295330 15 16 0.005017267 0.000001144 -0.005384479 16 1 0.000362126 0.000211667 -0.000125406 17 1 0.000361535 -0.000211650 -0.000125070 18 8 -0.000315418 -0.000000594 -0.001236661 19 8 0.000664937 -0.000000199 0.000506816 ------------------------------------------------------------------- Cartesian Forces: Max 0.005384479 RMS 0.001402528 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 = 0.000004806 at pt 43 Maximum DWI gradient std dev = 0.055096966 at pt 41 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.24426 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704695 0.723812 -0.661237 2 6 0 0.704690 -0.723814 -0.661232 3 6 0 1.842510 -1.412151 -0.081956 4 6 0 2.897386 -0.721198 0.425868 5 6 0 2.897390 0.721187 0.425866 6 6 0 1.842519 1.412144 -0.081963 7 6 0 -0.467024 1.395695 -0.986144 8 6 0 -0.467038 -1.395690 -0.986129 9 1 0 1.825531 -2.501600 -0.081211 10 1 0 3.762018 -1.232688 0.847429 11 1 0 3.762024 1.232673 0.847426 12 1 0 1.825546 2.501593 -0.081222 13 1 0 -0.584095 2.445681 -0.741920 14 1 0 -0.584115 -2.445674 -0.741898 15 16 0 -1.751057 -0.000003 0.332934 16 1 0 -1.114956 1.100657 -1.807470 17 1 0 -1.114960 -1.100657 -1.807464 18 8 0 -1.380374 0.000027 1.712315 19 8 0 -3.078196 -0.000009 -0.197285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447626 0.000000 3 C 2.488478 1.450517 0.000000 4 C 2.842138 2.447388 1.359436 0.000000 5 C 2.447389 2.842137 2.433472 1.442385 0.000000 6 C 1.450518 2.488478 2.824294 2.433472 1.359436 7 C 1.389215 2.443523 3.746399 4.218326 3.710528 8 C 2.443522 1.389216 2.480284 3.710529 4.218326 9 H 3.463522 2.180191 1.089582 2.139120 3.434001 10 H 3.930800 3.447065 2.140204 1.089460 2.177825 11 H 3.447066 3.930799 3.397555 2.177825 1.089460 12 H 2.180191 3.463522 3.913781 3.434001 2.139120 13 H 2.152283 3.422452 4.605087 4.849079 4.056888 14 H 3.422452 2.152284 2.718860 4.056888 4.849078 15 S 2.746453 2.746446 3.883300 4.704975 4.704978 16 H 2.183344 2.820225 4.247140 4.940227 4.607679 17 H 2.820225 2.183343 3.438173 4.607677 4.940226 18 O 3.241161 3.241166 3.949763 4.524858 4.524852 19 O 3.879360 3.879352 5.120625 6.051117 6.051122 6 7 8 9 10 6 C 0.000000 7 C 2.480283 0.000000 8 C 3.746398 2.791386 0.000000 9 H 3.913781 4.611250 2.701441 0.000000 10 H 3.397555 5.306146 4.612311 2.494492 0.000000 11 H 2.140204 4.612310 5.306146 4.307803 2.465361 12 H 1.089582 2.701440 4.611249 5.003193 4.307803 13 H 2.718860 1.084353 3.850906 5.542420 5.911440 14 H 4.605086 3.850907 1.084353 2.499205 4.783948 15 S 3.883309 2.310125 2.310103 4.384232 5.672584 16 H 3.438176 1.086940 2.706686 4.960110 6.023110 17 H 4.247140 2.706688 1.086941 3.686337 5.554350 18 O 3.949752 3.172346 3.172350 4.444400 5.358339 19 O 5.120636 3.064067 3.064042 5.506176 7.028475 11 12 13 14 15 11 H 0.000000 12 H 2.494492 0.000000 13 H 4.783948 2.499204 0.000000 14 H 5.911439 5.542419 4.891355 0.000000 15 S 5.672588 4.384244 2.915215 2.915189 0.000000 16 H 5.554352 3.686341 1.796190 3.740815 2.489459 17 H 6.023109 4.960110 3.740817 1.796191 2.489450 18 O 5.358330 4.444382 3.555074 3.555086 1.428320 19 O 7.028481 5.506194 3.535331 3.535297 1.429136 16 17 18 19 16 H 0.000000 17 H 2.201314 0.000000 18 O 3.697393 3.697403 0.000000 19 O 2.767395 2.767381 2.555225 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0359872 0.7046787 0.6574995 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2766623481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.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) = 0.263809837469E-02 A.U. after 17 cycles NFock= 16 Conv=0.38D-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 0.002106209 -0.001974475 0.001446216 2 6 0.002106186 0.001974370 0.001446131 3 6 -0.001056065 0.000384997 -0.001118630 4 6 0.000483960 0.001128386 -0.000036258 5 6 0.000483946 -0.001128400 -0.000036313 6 6 -0.001056107 -0.000385004 -0.001118705 7 6 -0.007991077 -0.004958190 0.006696115 8 6 -0.007990515 0.004957849 0.006696073 9 1 -0.000045891 0.000042641 -0.000039151 10 1 -0.000035952 -0.000017557 -0.000004046 11 1 -0.000035948 0.000017557 -0.000004056 12 1 -0.000045891 -0.000042644 -0.000039161 13 1 -0.000536199 -0.000453231 0.000725468 14 1 -0.000536140 0.000453222 0.000725466 15 16 0.011904132 0.000001198 -0.012755180 16 1 0.000712885 0.000392207 -0.000447284 17 1 0.000712762 -0.000392226 -0.000447331 18 8 -0.000748376 -0.000000573 -0.002865465 19 8 0.001568083 -0.000000128 0.001176113 ------------------------------------------------------------------- Cartesian Forces: Max 0.012755180 RMS 0.003288035 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 = 0.000005557 at pt 69 Maximum DWI gradient std dev = 0.025532436 at pt 21 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.48847 # 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 0.720452 -0.658744 2 6 0 0.708093 -0.720454 -0.658739 3 6 0 1.840865 -1.411419 -0.083859 4 6 0 2.898146 -0.719320 0.425762 5 6 0 2.898150 0.719309 0.425760 6 6 0 1.840874 1.411412 -0.083866 7 6 0 -0.480565 1.386931 -0.974179 8 6 0 -0.480578 -1.386927 -0.974164 9 1 0 1.824585 -2.500691 -0.081992 10 1 0 3.761262 -1.233153 0.847435 11 1 0 3.761268 1.233139 0.847432 12 1 0 1.824600 2.500684 -0.082003 13 1 0 -0.594991 2.436647 -0.726825 14 1 0 -0.595009 -2.436641 -0.726803 15 16 0 -1.743292 -0.000002 0.324609 16 1 0 -1.102876 1.107436 -1.820741 17 1 0 -1.102881 -1.107437 -1.820735 18 8 0 -1.381331 0.000026 1.708634 19 8 0 -3.076156 -0.000009 -0.195775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440906 0.000000 3 C 2.481638 1.446061 0.000000 4 C 2.836443 2.443865 1.362555 0.000000 5 C 2.443866 2.836442 2.432604 1.438629 0.000000 6 C 1.446061 2.481637 2.822830 2.432604 1.362555 7 C 1.398790 2.439976 3.743323 4.220405 3.717696 8 C 2.439976 1.398791 2.486431 3.717697 4.220405 9 H 3.457592 2.179090 1.089395 2.140941 3.432018 10 H 3.925170 3.442856 2.141731 1.089404 2.175978 11 H 3.442857 3.925169 3.398372 2.175978 1.089404 12 H 2.179090 3.457592 3.912136 3.432019 2.140941 13 H 2.155923 3.416131 4.599392 4.846709 4.059524 14 H 3.416131 2.155923 2.719916 4.059523 4.846708 15 S 2.737764 2.737757 3.873645 4.697936 4.697938 16 H 2.186234 2.823303 4.245821 4.938825 4.604956 17 H 2.823303 2.186234 3.431440 4.604954 4.938825 18 O 3.238704 3.238709 3.948133 4.525168 4.525162 19 O 3.879946 3.879938 5.116805 6.049463 6.049467 6 7 8 9 10 6 C 0.000000 7 C 2.486431 0.000000 8 C 3.743323 2.773858 0.000000 9 H 3.912136 4.606877 2.711128 0.000000 10 H 3.398372 5.308127 4.618990 2.494234 0.000000 11 H 2.141731 4.618990 5.308127 4.307674 2.466292 12 H 1.089395 2.711127 4.606876 5.001374 4.307674 13 H 2.719916 1.084519 3.833274 5.536015 5.909540 14 H 4.599392 3.833275 1.084519 2.504858 4.785781 15 S 3.873653 2.281428 2.281407 4.375901 5.665168 16 H 3.431443 1.087224 2.706621 4.961033 6.021409 17 H 4.245822 2.706623 1.087225 3.678918 5.549308 18 O 3.948122 3.151566 3.151570 4.442727 5.358046 19 O 5.116817 3.044110 3.044085 5.503055 7.025611 11 12 13 14 15 11 H 0.000000 12 H 2.494234 0.000000 13 H 4.785782 2.504858 0.000000 14 H 5.909539 5.536014 4.873289 0.000000 15 S 5.665171 4.375913 2.891603 2.891580 0.000000 16 H 5.549311 3.678922 1.794827 3.743676 2.497815 17 H 6.021408 4.961035 3.743678 1.794827 2.497807 18 O 5.358037 4.442709 3.533683 3.533695 1.430573 19 O 7.025618 5.503073 3.517881 3.517848 1.430848 16 17 18 19 16 H 0.000000 17 H 2.214873 0.000000 18 O 3.709499 3.709508 0.000000 19 O 2.785818 2.785804 2.549354 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511082 0.7063124 0.6588646 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5410263050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= -0.000011 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) = 0.613325359268E-03 A.U. after 17 cycles NFock= 16 Conv=0.55D-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=1.45D-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 0.003432369 -0.003027477 0.002536848 2 6 0.003432432 0.003027392 0.002536797 3 6 -0.001727499 0.000670908 -0.001962929 4 6 0.000842312 0.001953687 -0.000063436 5 6 0.000842286 -0.001953693 -0.000063487 6 6 -0.001727552 -0.000670934 -0.001962986 7 6 -0.013386874 -0.008522303 0.011337198 8 6 -0.013386514 0.008522043 0.011337149 9 1 -0.000077673 0.000073147 -0.000057450 10 1 -0.000066481 -0.000036077 0.000006920 11 1 -0.000066480 0.000036080 0.000006906 12 1 -0.000077676 -0.000073149 -0.000057464 13 1 -0.000859151 -0.000735205 0.001164901 14 1 -0.000859072 0.000735168 0.001164869 15 16 0.019840150 0.000001225 -0.021283384 16 1 0.001153119 0.000664127 -0.000857966 17 1 0.001153084 -0.000664183 -0.000857913 18 8 -0.001178626 -0.000000647 -0.004801780 19 8 0.002717847 -0.000000109 0.001877206 ------------------------------------------------------------------- Cartesian Forces: Max 0.021283384 RMS 0.005511427 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 = 0.000003325 at pt 70 Maximum DWI gradient std dev = 0.010997921 at pt 15 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73273 # 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 0.717344 -0.656051 2 6 0 0.711628 -0.717347 -0.656046 3 6 0 1.839119 -1.410722 -0.085914 4 6 0 2.899013 -0.717280 0.425683 5 6 0 2.899017 0.717268 0.425680 6 6 0 1.839128 1.410715 -0.085920 7 6 0 -0.494324 1.378128 -0.962317 8 6 0 -0.494337 -1.378124 -0.962302 9 1 0 1.823681 -2.499816 -0.082639 10 1 0 3.760424 -1.233650 0.847589 11 1 0 3.760430 1.233636 0.847586 12 1 0 1.823696 2.499809 -0.082650 13 1 0 -0.605323 2.427901 -0.712716 14 1 0 -0.605341 -2.427895 -0.712694 15 16 0 -1.735637 -0.000001 0.316388 16 1 0 -1.090067 1.115159 -1.833466 17 1 0 -1.090073 -1.115160 -1.833458 18 8 0 -1.382203 0.000026 1.704909 19 8 0 -3.074019 -0.000009 -0.194366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434691 0.000000 3 C 2.474863 1.441200 0.000000 4 C 2.830711 2.440244 1.366004 0.000000 5 C 2.440244 2.830710 2.431759 1.434548 0.000000 6 C 1.441200 2.474863 2.821436 2.431759 1.366004 7 C 1.408818 2.437035 3.740418 4.222797 3.725324 8 C 2.437035 1.408819 2.492817 3.725324 4.222797 9 H 3.451894 2.177763 1.089209 2.142934 3.429922 10 H 3.919495 3.438407 2.143406 1.089345 2.173962 11 H 3.438407 3.919494 3.399335 2.173962 1.089345 12 H 2.177763 3.451894 3.910562 3.429922 2.142934 13 H 2.159535 3.410302 4.593823 4.844428 4.062340 14 H 3.410302 2.159535 2.720824 4.062340 4.844427 15 S 2.729350 2.729344 3.864047 4.691099 4.691102 16 H 2.188763 2.826747 4.244307 4.937038 4.601614 17 H 2.826748 2.188763 3.423658 4.601612 4.937037 18 O 3.236175 3.236180 3.946412 4.525456 4.525451 19 O 3.880581 3.880573 5.112808 6.047813 6.047818 6 7 8 9 10 6 C 0.000000 7 C 2.492817 0.000000 8 C 3.740418 2.756253 0.000000 9 H 3.910562 4.602764 2.721250 0.000000 10 H 3.399335 5.310370 4.625966 2.493887 0.000000 11 H 2.143406 4.625966 5.310369 4.307549 2.467286 12 H 1.089209 2.721250 4.602763 4.999625 4.307549 13 H 2.720824 1.084733 3.815815 5.529869 5.907729 14 H 4.593822 3.815816 1.084733 2.510436 4.787547 15 S 3.864055 2.252817 2.252798 4.367727 5.657804 16 H 3.423661 1.087641 2.707449 4.962193 6.019321 17 H 4.244308 2.707451 1.087642 3.670504 5.543408 18 O 3.946402 3.130749 3.130753 4.440971 5.357571 19 O 5.112819 3.023878 3.023853 5.499907 7.022617 11 12 13 14 15 11 H 0.000000 12 H 2.493887 0.000000 13 H 4.787548 2.510436 0.000000 14 H 5.907727 5.529869 4.855797 0.000000 15 S 5.657807 4.367738 2.869037 2.869015 0.000000 16 H 5.543410 3.670508 1.792861 3.747576 2.506434 17 H 6.019320 4.962195 3.747577 1.792861 2.506426 18 O 5.357562 4.440954 3.513265 3.513278 1.432796 19 O 7.022623 5.499926 3.501127 3.501095 1.432528 16 17 18 19 16 H 0.000000 17 H 2.230319 0.000000 18 O 3.721419 3.721427 0.000000 19 O 2.804695 2.804680 2.543518 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662285 0.7079171 0.6602003 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8027748885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.245977435071E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-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 0.004653450 -0.003722979 0.003770784 2 6 0.004653504 0.003722886 0.003770735 3 6 -0.002407863 0.000908108 -0.002884949 4 6 0.001249428 0.002830039 -0.000104767 5 6 0.001249397 -0.002830042 -0.000104812 6 6 -0.002407932 -0.000908148 -0.002885005 7 6 -0.018848681 -0.012189601 0.016048867 8 6 -0.018848307 0.012189370 0.016048855 9 1 -0.000104411 0.000098863 -0.000068577 10 1 -0.000100970 -0.000058282 0.000024716 11 1 -0.000100970 0.000058286 0.000024701 12 1 -0.000104415 -0.000098866 -0.000068592 13 1 -0.001175009 -0.001011701 0.001578275 14 1 -0.001174917 0.001011661 0.001578225 15 16 0.027727900 0.000001296 -0.029870483 16 1 0.001600630 0.000976361 -0.001203003 17 1 0.001600591 -0.000976424 -0.001202923 18 8 -0.001501363 -0.000000730 -0.006933955 19 8 0.004039937 -0.000000097 0.002481908 ------------------------------------------------------------------- Cartesian Forces: Max 0.029870483 RMS 0.007751675 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 = 0.000002978 at pt 13 Maximum DWI gradient std dev = 0.007491894 at pt 12 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.97700 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715013 0.714709 -0.653197 2 6 0 0.715008 -0.714712 -0.653191 3 6 0 1.837362 -1.410078 -0.088064 4 6 0 2.899943 -0.715183 0.425591 5 6 0 2.899946 0.715171 0.425588 6 6 0 1.837371 1.410071 -0.088070 7 6 0 -0.508119 1.369187 -0.950419 8 6 0 -0.508131 -1.369183 -0.950404 9 1 0 1.822838 -2.499003 -0.083188 10 1 0 3.759524 -1.234191 0.847849 11 1 0 3.759530 1.234177 0.847846 12 1 0 1.822853 2.498996 -0.083199 13 1 0 -0.615511 2.419221 -0.699037 14 1 0 -0.615528 -2.419216 -0.699016 15 16 0 -1.728023 -0.000001 0.308164 16 1 0 -1.077029 1.123470 -1.845012 17 1 0 -1.077035 -1.123472 -1.845004 18 8 0 -1.382980 0.000025 1.701024 19 8 0 -3.071733 -0.000009 -0.193047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429421 0.000000 3 C 2.468555 1.436169 0.000000 4 C 2.825295 2.436742 1.369598 0.000000 5 C 2.436742 2.825294 2.430969 1.430354 0.000000 6 C 1.436170 2.468554 2.820149 2.430969 1.369598 7 C 1.418709 2.434547 3.737546 4.225267 3.733101 8 C 2.434547 1.418710 2.499328 3.733101 4.225267 9 H 3.446756 2.176209 1.089033 2.145000 3.427817 10 H 3.914128 3.433957 2.145129 1.089290 2.171910 11 H 3.433958 3.914128 3.400403 2.171910 1.089290 12 H 2.176209 3.446756 3.909104 3.427817 2.145000 13 H 2.162812 3.404984 4.588399 4.842281 4.065343 14 H 3.404985 2.162813 2.721818 4.065342 4.842280 15 S 2.720928 2.720922 3.854515 4.684372 4.684374 16 H 2.190644 2.830326 4.242571 4.934834 4.597680 17 H 2.830326 2.190644 3.415068 4.597679 4.934833 18 O 3.233373 3.233377 3.944594 4.525668 4.525663 19 O 3.880980 3.880972 5.108672 6.046081 6.046086 6 7 8 9 10 6 C 0.000000 7 C 2.499328 0.000000 8 C 3.737546 2.738369 0.000000 9 H 3.909104 4.598733 2.731662 0.000000 10 H 3.400403 5.312638 4.633014 2.493458 0.000000 11 H 2.145129 4.633014 5.312638 4.307462 2.468368 12 H 1.089033 2.731661 4.598732 4.997999 4.307462 13 H 2.721818 1.085034 3.798252 5.523925 5.906032 14 H 4.588399 3.798254 1.085034 2.516196 4.789380 15 S 3.854522 2.224157 2.224138 4.359677 5.650456 16 H 3.415071 1.088270 2.708742 4.963422 6.016836 17 H 4.242572 2.708744 1.088271 3.661331 5.536788 18 O 3.944584 3.109684 3.109688 4.439124 5.356915 19 O 5.108684 3.003402 3.003378 5.496714 7.019455 11 12 13 14 15 11 H 0.000000 12 H 2.493458 0.000000 13 H 4.789381 2.516196 0.000000 14 H 5.906030 5.523924 4.838437 0.000000 15 S 5.650460 4.359687 2.846888 2.846868 0.000000 16 H 5.536790 3.661335 1.790315 3.751921 2.514388 17 H 6.016836 4.963424 3.751922 1.790315 2.514380 18 O 5.356907 4.439107 3.493109 3.493122 1.434961 19 O 7.019461 5.496733 3.484498 3.484467 1.434144 16 17 18 19 16 H 0.000000 17 H 2.246942 0.000000 18 O 3.732305 3.732313 0.000000 19 O 2.823126 2.823110 2.537596 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815046 0.7095355 0.6615229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0687169942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650771371414E-02 A.U. after 17 cycles NFock= 16 Conv=0.79D-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=7.77D-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= 7 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 0.005337692 -0.003810501 0.004952448 2 6 0.005337727 0.003810409 0.004952421 3 6 -0.002923810 0.001033934 -0.003702087 4 6 0.001613217 0.003529222 -0.000190910 5 6 0.001613177 -0.003529230 -0.000190950 6 6 -0.002923888 -0.001033980 -0.003702148 7 6 -0.023424446 -0.015503555 0.020250376 8 6 -0.023424007 0.015503315 0.020250356 9 1 -0.000119172 0.000112734 -0.000074203 10 1 -0.000132589 -0.000081096 0.000043211 11 1 -0.000132586 0.000081101 0.000043197 12 1 -0.000119178 -0.000112738 -0.000074219 13 1 -0.001470325 -0.001259398 0.001946708 14 1 -0.001470222 0.001259351 0.001946651 15 16 0.034570423 0.000001357 -0.037516388 16 1 0.001950886 0.001255211 -0.001364904 17 1 0.001950832 -0.001255270 -0.001364807 18 8 -0.001650645 -0.000000795 -0.009110476 19 8 0.005416913 -0.000000072 0.002905723 ------------------------------------------------------------------- Cartesian Forces: Max 0.037516388 RMS 0.009702552 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 = 0.005921078 at pt 24 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.22127 # 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 -0.650204 2 6 0 0.718027 -0.712635 -0.650199 3 6 0 1.835665 -1.409507 -0.090259 4 6 0 2.900898 -0.713119 0.425453 5 6 0 2.900902 0.713107 0.425451 6 6 0 1.835674 1.409500 -0.090265 7 6 0 -0.521810 1.360056 -0.938393 8 6 0 -0.521822 -1.360052 -0.938378 9 1 0 1.822079 -2.498276 -0.083675 10 1 0 3.758587 -1.234781 0.848174 11 1 0 3.758593 1.234766 0.848171 12 1 0 1.822095 2.498269 -0.083687 13 1 0 -0.625853 2.410459 -0.685380 14 1 0 -0.625869 -2.410454 -0.685359 15 16 0 -1.720404 -0.000001 0.299864 16 1 0 -1.064213 1.132066 -1.854915 17 1 0 -1.064220 -1.132068 -1.854906 18 8 0 -1.383652 0.000025 1.696892 19 8 0 -3.069262 -0.000009 -0.191813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425268 0.000000 3 C 2.462950 1.431181 0.000000 4 C 2.820410 2.433507 1.373185 0.000000 5 C 2.433508 2.820410 2.430263 1.426226 0.000000 6 C 1.431182 2.462950 2.819008 2.430264 1.373185 7 C 1.428081 2.432344 3.734635 4.227654 3.740798 8 C 2.432345 1.428083 2.505893 3.740798 4.227654 9 H 3.442356 2.174488 1.088874 2.147056 3.425792 10 H 3.909288 3.429689 2.146815 1.089245 2.169928 11 H 3.429689 3.909288 3.401542 2.169928 1.089245 12 H 2.174488 3.442355 3.907806 3.425793 2.147056 13 H 2.165613 3.400142 4.583163 4.840317 4.068532 14 H 3.400143 2.165613 2.723085 4.068531 4.840315 15 S 2.712277 2.712271 3.845066 4.677686 4.677688 16 H 2.191723 2.833839 4.240625 4.932230 4.593227 17 H 2.833839 2.191722 3.405919 4.593225 4.932230 18 O 3.230131 3.230136 3.942676 4.525760 4.525755 19 O 3.880925 3.880917 5.104441 6.044201 6.044205 6 7 8 9 10 6 C 0.000000 7 C 2.505892 0.000000 8 C 3.734635 2.720108 0.000000 9 H 3.907806 4.594680 2.742252 0.000000 10 H 3.401542 5.314772 4.639974 2.492955 0.000000 11 H 2.146815 4.639974 5.314771 4.307439 2.469547 12 H 1.088874 2.742251 4.594680 4.996546 4.307439 13 H 2.723086 1.085443 3.780421 5.518161 5.904479 14 H 4.583163 3.780423 1.085444 2.522338 4.791387 15 S 3.845073 2.195373 2.195354 4.351744 5.643108 16 H 3.405922 1.089125 2.710144 4.964611 6.013988 17 H 4.240626 2.710145 1.089126 3.651644 5.529616 18 O 3.942666 3.088233 3.088237 4.437189 5.356089 19 O 5.104452 2.982729 2.982705 5.493474 7.016107 11 12 13 14 15 11 H 0.000000 12 H 2.492955 0.000000 13 H 4.791388 2.522339 0.000000 14 H 5.904478 5.518161 4.820913 0.000000 15 S 5.643111 4.351754 2.824723 2.824704 0.000000 16 H 5.529619 3.651648 1.787250 3.756255 2.520959 17 H 6.013988 4.964612 3.756255 1.787249 2.520950 18 O 5.356081 4.437173 3.472704 3.472717 1.437042 19 O 7.016113 5.493492 3.467594 3.467564 1.435675 16 17 18 19 16 H 0.000000 17 H 2.264134 0.000000 18 O 3.741509 3.741516 0.000000 19 O 2.840374 2.840358 2.531499 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0970557 0.7111981 0.6628443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3437676662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113446332193E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-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 0.005337649 -0.003365044 0.005965841 2 6 0.005337676 0.003364956 0.005965835 3 6 -0.003193470 0.001030122 -0.004305547 4 6 0.001875125 0.003932107 -0.000336658 5 6 0.001875076 -0.003932117 -0.000336695 6 6 -0.003193550 -0.001030172 -0.004305610 7 6 -0.026657674 -0.018192174 0.023644141 8 6 -0.026657150 0.018191890 0.023644083 9 1 -0.000120066 0.000113039 -0.000077590 10 1 -0.000156581 -0.000101671 0.000057232 11 1 -0.000156576 0.000101679 0.000057218 12 1 -0.000120073 -0.000113047 -0.000077607 13 1 -0.001732944 -0.001465214 0.002262349 14 1 -0.001732833 0.001465165 0.002262289 15 16 0.039875964 0.000001424 -0.043704303 16 1 0.002146933 0.001456811 -0.001319790 17 1 0.002146863 -0.001456862 -0.001319682 18 8 -0.001613983 -0.000000847 -0.011199870 19 8 0.006739613 -0.000000046 0.003124367 ------------------------------------------------------------------- Cartesian Forces: Max 0.043704303 RMS 0.011216232 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 = 0.004700606 at pt 24 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.46554 # 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 0.720573 0.711099 -0.647083 2 6 0 0.720569 -0.711102 -0.647078 3 6 0 1.834074 -1.409027 -0.092459 4 6 0 2.901854 -0.711151 0.425246 5 6 0 2.901858 0.711140 0.425243 6 6 0 1.834082 1.409020 -0.092466 7 6 0 -0.535301 1.350741 -0.926193 8 6 0 -0.535312 -1.350737 -0.926178 9 1 0 1.821426 -2.497657 -0.084133 10 1 0 3.757635 -1.235414 0.848526 11 1 0 3.757641 1.235400 0.848523 12 1 0 1.821441 2.497650 -0.084145 13 1 0 -0.636514 2.401547 -0.671487 14 1 0 -0.636530 -2.401542 -0.671467 15 16 0 -1.712764 -0.000001 0.291448 16 1 0 -1.051993 1.140720 -1.862896 17 1 0 -1.052000 -1.140723 -1.862887 18 8 0 -1.384210 0.000025 1.692460 19 8 0 -3.066588 -0.000009 -0.190664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422201 0.000000 3 C 2.458135 1.426392 0.000000 4 C 2.816145 2.430614 1.376664 0.000000 5 C 2.430614 2.816144 2.429668 1.422291 0.000000 6 C 1.426393 2.458134 2.818048 2.429668 1.376664 7 C 1.436754 2.430290 3.731671 4.229872 3.748270 8 C 2.430290 1.436755 2.512463 3.748270 4.229871 9 H 3.438735 2.172688 1.088734 2.149045 3.423912 10 H 3.905061 3.425713 2.148414 1.089210 2.168086 11 H 3.425713 3.905061 3.402728 2.168086 1.089211 12 H 2.172688 3.438735 3.906706 3.423912 2.149045 13 H 2.167924 3.395710 4.578160 4.838570 4.071900 14 H 3.395711 2.167925 2.724741 4.071899 4.838568 15 S 2.703263 2.703258 3.835727 4.671010 4.671012 16 H 2.191978 2.837152 4.238519 4.929293 4.588361 17 H 2.837153 2.191977 3.396442 4.588359 4.929292 18 O 3.226329 3.226333 3.940649 4.525698 4.525693 19 O 3.880281 3.880273 5.100143 6.042133 6.042137 6 7 8 9 10 6 C 0.000000 7 C 2.512463 0.000000 8 C 3.731671 2.701478 0.000000 9 H 3.906706 4.590576 2.752939 0.000000 10 H 3.402728 5.316683 4.646748 2.492391 0.000000 11 H 2.148414 4.646748 5.316683 4.307492 2.470814 12 H 1.088734 2.752939 4.590576 4.995306 4.307492 13 H 2.724742 1.085961 3.762279 5.512590 5.903090 14 H 4.578160 3.762281 1.085962 2.528981 4.793633 15 S 3.835733 2.166465 2.166448 4.343943 5.635765 16 H 3.396445 1.090180 2.711413 4.965714 6.010853 17 H 4.238519 2.711414 1.090181 3.641676 5.522075 18 O 3.940639 3.066337 3.066341 4.435177 5.355100 19 O 5.100155 2.961916 2.961892 5.490198 7.012572 11 12 13 14 15 11 H 0.000000 12 H 2.492391 0.000000 13 H 4.793634 2.528982 0.000000 14 H 5.903088 5.512589 4.803088 0.000000 15 S 5.635768 4.343953 2.802318 2.802300 0.000000 16 H 5.522078 3.641681 1.783749 3.760284 2.525680 17 H 6.010852 4.965716 3.760284 1.783749 2.525671 18 O 5.355092 4.435161 3.451754 3.451767 1.439021 19 O 7.012578 5.490216 3.450206 3.450176 1.437105 16 17 18 19 16 H 0.000000 17 H 2.281443 0.000000 18 O 3.748614 3.748620 0.000000 19 O 2.855909 2.855892 2.525184 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129502 0.7129225 0.6641700 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6307361487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.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) = -0.167519611964E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-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=5.67D-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 0.004761320 -0.002626893 0.006789292 2 6 0.004761335 0.002626804 0.006789296 3 6 -0.003234506 0.000913444 -0.004675239 4 6 0.002022250 0.004040566 -0.000539151 5 6 0.002022207 -0.004040574 -0.000539184 6 6 -0.003234593 -0.000913504 -0.004675313 7 6 -0.028551085 -0.020152036 0.026175464 8 6 -0.028550461 0.020151700 0.026175358 9 1 -0.000109161 0.000101965 -0.000081706 10 1 -0.000171425 -0.000117986 0.000063811 11 1 -0.000171425 0.000117992 0.000063795 12 1 -0.000109167 -0.000101969 -0.000081724 13 1 -0.001953000 -0.001622315 0.002523913 14 1 -0.001952881 0.001622261 0.002523844 15 16 0.043580579 0.000001491 -0.048327425 16 1 0.002184319 0.001573254 -0.001110351 17 1 0.002184244 -0.001573304 -0.001110240 18 8 -0.001409322 -0.000000882 -0.013111265 19 8 0.007930773 -0.000000015 0.003146825 ------------------------------------------------------------------- Cartesian Forces: Max 0.048327425 RMS 0.012280412 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 = 0.003792918 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70981 # 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 0.722585 0.710041 -0.643826 2 6 0 0.722581 -0.710044 -0.643821 3 6 0 1.832607 -1.408651 -0.094640 4 6 0 2.902791 -0.709318 0.424948 5 6 0 2.902795 0.709306 0.424945 6 6 0 1.832616 1.408643 -0.094646 7 6 0 -0.548527 1.341284 -0.913804 8 6 0 -0.548538 -1.341280 -0.913789 9 1 0 1.820892 -2.497156 -0.084592 10 1 0 3.756688 -1.236082 0.848868 11 1 0 3.756694 1.236067 0.848865 12 1 0 1.820907 2.497149 -0.084604 13 1 0 -0.647562 2.392474 -0.657203 14 1 0 -0.647577 -2.392469 -0.657183 15 16 0 -1.705103 0.000000 0.282903 16 1 0 -1.040658 1.149285 -1.868834 17 1 0 -1.040665 -1.149287 -1.868824 18 8 0 -1.384637 0.000024 1.687692 19 8 0 -3.063705 -0.000009 -0.189611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420085 0.000000 3 C 2.454100 1.421904 0.000000 4 C 2.812500 2.428082 1.379975 0.000000 5 C 2.428083 2.812499 2.429200 1.418624 0.000000 6 C 1.421904 2.454100 2.817294 2.429200 1.379975 7 C 1.444673 2.428281 3.728668 4.231881 3.755431 8 C 2.428282 1.444675 2.519007 3.755431 4.231880 9 H 3.435860 2.170897 1.088615 2.150931 3.422213 10 H 3.901449 3.422081 2.149901 1.089187 2.166421 11 H 3.422082 3.901448 3.403945 2.166421 1.089187 12 H 2.170898 3.435860 3.905830 3.422214 2.150931 13 H 2.169807 3.391620 4.573430 4.837062 4.075430 14 H 3.391621 2.169808 2.726842 4.075429 4.837060 15 S 2.693818 2.693813 3.826516 4.664332 4.664334 16 H 2.191485 2.840206 4.236325 4.926117 4.583212 17 H 2.840207 2.191485 3.386841 4.583210 4.926117 18 O 3.221876 3.221881 3.938493 4.525453 4.525448 19 O 3.878979 3.878971 5.095798 6.039857 6.039861 6 7 8 9 10 6 C 0.000000 7 C 2.519007 0.000000 8 C 3.728668 2.682564 0.000000 9 H 3.905830 4.586432 2.763659 0.000000 10 H 3.403945 5.318336 4.653277 2.491779 0.000000 11 H 2.149901 4.653278 5.318335 4.307625 2.472149 12 H 1.088615 2.763659 4.586432 4.994306 4.307625 13 H 2.726843 1.086578 3.743870 5.507234 5.901871 14 H 4.573430 3.743872 1.086579 2.536170 4.796141 15 S 3.826522 2.137479 2.137462 4.336298 5.628443 16 H 3.386844 1.091394 2.712417 4.966741 6.007529 17 H 4.236326 2.712418 1.091395 3.631631 5.514343 18 O 3.938484 3.043984 3.043988 4.433094 5.353952 19 O 5.095810 2.941027 2.941004 5.486899 7.008856 11 12 13 14 15 11 H 0.000000 12 H 2.491779 0.000000 13 H 4.796143 2.536171 0.000000 14 H 5.901869 5.507234 4.784943 0.000000 15 S 5.628445 4.336307 2.779591 2.779574 0.000000 16 H 5.514346 3.631635 1.779914 3.763858 2.528303 17 H 6.007529 4.966743 3.763858 1.779914 2.528293 18 O 5.353944 4.433078 3.430106 3.430120 1.440878 19 O 7.008862 5.486917 3.432253 3.432224 1.438426 16 17 18 19 16 H 0.000000 17 H 2.298572 0.000000 18 O 3.753398 3.753404 0.000000 19 O 2.869387 2.869370 2.518638 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292199 0.7147180 0.6655021 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9309607300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= -0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225270135579E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-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 0.003809009 -0.001821609 0.007448061 2 6 0.003809026 0.001821525 0.007448073 3 6 -0.003109617 0.000716361 -0.004839137 4 6 0.002066148 0.003915492 -0.000787414 5 6 0.002066100 -0.003915503 -0.000787451 6 6 -0.003109710 -0.000716422 -0.004839221 7 6 -0.029308268 -0.021371545 0.027901550 8 6 -0.029307548 0.021371139 0.027901374 9 1 -0.000090206 0.000083072 -0.000088586 10 1 -0.000177268 -0.000129032 0.000061840 11 1 -0.000177265 0.000129040 0.000061826 12 1 -0.000090212 -0.000083079 -0.000088605 13 1 -0.002123269 -0.001728372 0.002732803 14 1 -0.002123147 0.001728314 0.002732736 15 16 0.045811521 0.000001535 -0.051464551 16 1 0.002088063 0.001617145 -0.000799264 17 1 0.002087985 -0.001617188 -0.000799160 18 8 -0.001063021 -0.000000897 -0.014785549 19 8 0.008941679 0.000000022 0.002990678 ------------------------------------------------------------------- Cartesian Forces: Max 0.051464551 RMS 0.012939699 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 = 0.003171622 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95408 # 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 0.724055 0.709372 -0.640417 2 6 0 0.724051 -0.709375 -0.640412 3 6 0 1.831271 -1.408384 -0.096782 4 6 0 2.903697 -0.707640 0.424542 5 6 0 2.903701 0.707628 0.424540 6 6 0 1.831279 1.408377 -0.096789 7 6 0 -0.561447 1.331748 -0.901222 8 6 0 -0.561458 -1.331744 -0.901207 9 1 0 1.820485 -2.496782 -0.085083 10 1 0 3.755761 -1.236771 0.849166 11 1 0 3.755767 1.236757 0.849163 12 1 0 1.820500 2.496775 -0.085095 13 1 0 -0.659004 2.383265 -0.642424 14 1 0 -0.659018 -2.383260 -0.642404 15 16 0 -1.697431 0.000000 0.274230 16 1 0 -1.030420 1.157678 -1.872723 17 1 0 -1.030427 -1.157681 -1.872712 18 8 0 -1.384916 0.000024 1.682569 19 8 0 -3.060614 -0.000009 -0.188671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418747 0.000000 3 C 2.450787 1.417774 0.000000 4 C 2.809431 2.425900 1.383084 0.000000 5 C 2.425900 2.809430 2.428867 1.415268 0.000000 6 C 1.417774 2.450787 2.816761 2.428867 1.383084 7 C 1.451856 2.426254 3.725660 4.233672 3.762236 8 C 2.426255 1.451857 2.525494 3.762236 4.233671 9 H 3.433654 2.169189 1.088514 2.152696 3.420719 10 H 3.898407 3.418809 2.151263 1.089173 2.164949 11 H 3.418810 3.898406 3.405183 2.164949 1.089173 12 H 2.169189 3.433654 3.905192 3.420720 2.152696 13 H 2.171353 3.387811 4.569003 4.835798 4.079097 14 H 3.387812 2.171353 2.729400 4.079095 4.835797 15 S 2.683913 2.683907 3.817451 4.657653 4.657655 16 H 2.190374 2.842999 4.234137 4.922816 4.577911 17 H 2.843000 2.190373 3.377291 4.577909 4.922815 18 O 3.216707 3.216711 3.936186 4.525000 4.524995 19 O 3.876986 3.876978 5.091414 6.037365 6.037370 6 7 8 9 10 6 C 0.000000 7 C 2.525495 0.000000 8 C 3.725660 2.663492 0.000000 9 H 3.905192 4.582284 2.774351 0.000000 10 H 3.405183 5.319721 4.659529 2.491133 0.000000 11 H 2.151263 4.659529 5.319720 4.307836 2.473528 12 H 1.088514 2.774351 4.582284 4.993557 4.307836 13 H 2.729401 1.087282 3.725289 5.502122 5.900818 14 H 4.569003 3.725291 1.087282 2.543900 4.798906 15 S 3.817457 2.108483 2.108466 4.328829 5.621162 16 H 3.377294 1.092726 2.713115 4.967735 6.004132 17 H 4.234138 2.713115 1.092727 3.621672 5.506585 18 O 3.936177 3.021186 3.021190 4.430940 5.352643 19 O 5.091425 2.920127 2.920104 5.483587 7.004974 11 12 13 14 15 11 H 0.000000 12 H 2.491133 0.000000 13 H 4.798908 2.543902 0.000000 14 H 5.900816 5.502122 4.766525 0.000000 15 S 5.621165 4.328838 2.756544 2.756529 0.000000 16 H 5.506587 3.621676 1.775851 3.766944 2.528741 17 H 6.004132 4.967737 3.766943 1.775851 2.528731 18 O 5.352635 4.430925 3.407694 3.407708 1.442597 19 O 7.004980 5.483606 3.413739 3.413711 1.439633 16 17 18 19 16 H 0.000000 17 H 2.315359 0.000000 18 O 3.755786 3.755791 0.000000 19 O 2.880617 2.880600 2.511873 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1458723 0.7165894 0.6668403 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2448543290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= -0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284969067800E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-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 0.002667708 -0.001092009 0.007976653 2 6 0.002667739 0.001091926 0.007976668 3 6 -0.002884909 0.000473313 -0.004838823 4 6 0.002025773 0.003629152 -0.001069068 5 6 0.002025726 -0.003629160 -0.001069106 6 6 -0.002885006 -0.000473380 -0.004838915 7 6 -0.029160583 -0.021878865 0.028906772 8 6 -0.029159769 0.021878380 0.028906520 9 1 -0.000067019 0.000059816 -0.000099377 10 1 -0.000175244 -0.000134469 0.000051110 11 1 -0.000175243 0.000134476 0.000051095 12 1 -0.000067024 -0.000059822 -0.000099396 13 1 -0.002239368 -0.001783719 0.002891544 14 1 -0.002239244 0.001783661 0.002891477 15 16 0.046737851 0.000001582 -0.053241298 16 1 0.001893299 0.001608252 -0.000443163 17 1 0.001893224 -0.001608292 -0.000443070 18 8 -0.000600815 -0.000000900 -0.016182757 19 8 0.009742905 0.000000057 0.002673134 ------------------------------------------------------------------- Cartesian Forces: Max 0.053241298 RMS 0.013247417 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 = 0.002671167 at pt 47 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.19835 # 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 0.724992 0.709007 -0.636830 2 6 0 0.724988 -0.709010 -0.636824 3 6 0 1.830058 -1.408231 -0.098878 4 6 0 2.904563 -0.706126 0.424011 5 6 0 2.904567 0.706115 0.424009 6 6 0 1.830066 1.408224 -0.098884 7 6 0 -0.574035 1.322210 -0.888449 8 6 0 -0.574046 -1.322206 -0.888435 9 1 0 1.820203 -2.496536 -0.085638 10 1 0 3.754870 -1.237469 0.849384 11 1 0 3.754877 1.237455 0.849380 12 1 0 1.820218 2.496529 -0.085650 13 1 0 -0.670812 2.373964 -0.627065 14 1 0 -0.670825 -2.373960 -0.627046 15 16 0 -1.689766 0.000000 0.265439 16 1 0 -1.021416 1.165883 -1.874631 17 1 0 -1.021424 -1.165886 -1.874620 18 8 0 -1.385025 0.000024 1.677079 19 8 0 -3.057322 -0.000009 -0.187867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418017 0.000000 3 C 2.448114 1.414029 0.000000 4 C 2.806870 2.424032 1.385975 0.000000 5 C 2.424032 2.806869 2.428670 1.412241 0.000000 6 C 1.414029 2.448113 2.816455 2.428671 1.385975 7 C 1.458356 2.424176 3.722686 4.235250 3.768659 8 C 2.424177 1.458357 2.531899 3.768658 4.235250 9 H 3.432026 2.167614 1.088430 2.154331 3.419438 10 H 3.895865 3.415886 2.152502 1.089169 2.163673 11 H 3.415886 3.895864 3.406431 2.163673 1.089169 12 H 2.167615 3.432026 3.904795 3.419438 2.154331 13 H 2.172659 3.384240 4.564902 4.834773 4.082868 14 H 3.384242 2.172659 2.732400 4.082866 4.834771 15 S 2.673544 2.673539 3.808543 4.650981 4.650983 16 H 2.188796 2.845578 4.232052 4.919501 4.572578 17 H 2.845579 2.188796 3.367928 4.572577 4.919500 18 O 3.210764 3.210768 3.933696 4.524312 4.524307 19 O 3.874296 3.874288 5.086992 6.034655 6.034660 6 7 8 9 10 6 C 0.000000 7 C 2.531899 0.000000 8 C 3.722686 2.644416 0.000000 9 H 3.904795 4.578176 2.784952 0.000000 10 H 3.406432 5.320850 4.665480 2.490472 0.000000 11 H 2.152502 4.665481 5.320849 4.308121 2.474924 12 H 1.088430 2.784953 4.578177 4.993064 4.308121 13 H 2.732402 1.088061 3.706664 5.497279 5.899917 14 H 4.564902 3.706666 1.088061 2.552131 4.801900 15 S 3.808549 2.079556 2.079540 4.321555 5.613946 16 H 3.367931 1.094140 2.713542 4.968763 6.000772 17 H 4.232053 2.713542 1.094141 3.611915 5.498937 18 O 3.933687 2.997969 2.997973 4.428710 5.351168 19 O 5.087003 2.899274 2.899252 5.480269 7.000940 11 12 13 14 15 11 H 0.000000 12 H 2.490472 0.000000 13 H 4.801902 2.552133 0.000000 14 H 5.899915 5.497279 4.747925 0.000000 15 S 5.613949 4.321563 2.733229 2.733214 0.000000 16 H 5.498939 3.611919 1.771667 3.769598 2.527028 17 H 6.000772 4.968765 3.769597 1.771667 2.527019 18 O 5.351160 4.428695 3.384491 3.384505 1.444159 19 O 7.000946 5.480287 3.394713 3.394685 1.440727 16 17 18 19 16 H 0.000000 17 H 2.331769 0.000000 18 O 3.755807 3.755811 0.000000 19 O 2.889530 2.889513 2.504915 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1628986 0.7185394 0.6681828 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5722664551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= -0.000082 0.000000 0.000276 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345161541023E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-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 0.001477067 -0.000503316 0.008402809 2 6 0.001477113 0.000503227 0.008402831 3 6 -0.002612971 0.000214011 -0.004713167 4 6 0.001919682 0.003244523 -0.001372950 5 6 0.001919640 -0.003244525 -0.001372991 6 6 -0.002613076 -0.000214085 -0.004713264 7 6 -0.028302173 -0.021716012 0.029268581 8 6 -0.028301272 0.021715450 0.029268248 9 1 -0.000042776 0.000035037 -0.000114515 10 1 -0.000166697 -0.000134458 0.000031816 11 1 -0.000166699 0.000134465 0.000031799 12 1 -0.000042783 -0.000035042 -0.000114535 13 1 -0.002299375 -0.001790196 0.003003095 14 1 -0.002299251 0.001790137 0.003003028 15 16 0.046512344 0.000001626 -0.053777020 16 1 0.001635180 0.001566484 -0.000084953 17 1 0.001635115 -0.001566526 -0.000084873 18 8 -0.000045965 -0.000000893 -0.017273688 19 8 0.010316899 0.000000092 0.002209748 ------------------------------------------------------------------- Cartesian Forces: Max 0.053777020 RMS 0.013248861 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 = 0.000003281 at pt 67 Maximum DWI gradient std dev = 0.002284830 at pt 47 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.44261 # 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 0.725415 0.708870 -0.633029 2 6 0 0.725410 -0.708873 -0.633024 3 6 0 1.828955 -1.408191 -0.100921 4 6 0 2.905381 -0.704778 0.423336 5 6 0 2.905385 0.704767 0.423333 6 6 0 1.828964 1.408183 -0.100928 7 6 0 -0.586273 1.312758 -0.875488 8 6 0 -0.586283 -1.312755 -0.875474 9 1 0 1.820042 -2.496415 -0.086291 10 1 0 3.754028 -1.238163 0.849480 11 1 0 3.754034 1.238148 0.849477 12 1 0 1.820057 2.496408 -0.086303 13 1 0 -0.682937 2.364631 -0.611045 14 1 0 -0.682950 -2.364628 -0.611027 15 16 0 -1.682128 0.000000 0.256542 16 1 0 -1.013722 1.173938 -1.874672 17 1 0 -1.013730 -1.173942 -1.874661 18 8 0 -1.384939 0.000023 1.671211 19 8 0 -3.053836 -0.000009 -0.187229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417743 0.000000 3 C 2.445994 1.410670 0.000000 4 C 2.804739 2.422433 1.388642 0.000000 5 C 2.422434 2.804738 2.428607 1.409545 0.000000 6 C 1.410670 2.445993 2.816374 2.428607 1.388642 7 C 1.464238 2.422043 3.719791 4.236631 3.774687 8 C 2.422044 1.464239 2.538191 3.774687 4.236631 9 H 3.430886 2.166205 1.088359 2.155839 3.418370 10 H 3.893747 3.413281 2.153619 1.089174 2.162584 11 H 3.413282 3.893746 3.407681 2.162584 1.089174 12 H 2.166205 3.430886 3.904636 3.418370 2.155839 13 H 2.173818 3.380881 4.561142 4.833968 4.086703 14 H 3.380882 2.173819 2.735808 4.086701 4.833966 15 S 2.662724 2.662719 3.799801 4.644327 4.644329 16 H 2.186908 2.848026 4.230177 4.916278 4.567313 17 H 2.848027 2.186907 3.358852 4.567312 4.916278 18 O 3.203994 3.203998 3.930984 4.523360 4.523355 19 O 3.870915 3.870907 5.082526 6.031729 6.031733 6 7 8 9 10 6 C 0.000000 7 C 2.538192 0.000000 8 C 3.719791 2.625513 0.000000 9 H 3.904636 4.574165 2.795400 0.000000 10 H 3.407682 5.321740 4.671116 2.489812 0.000000 11 H 2.153619 4.671117 5.321740 4.308474 2.476311 12 H 1.088359 2.795401 4.574165 4.992823 4.308474 13 H 2.735810 1.088904 3.688148 5.492727 5.899145 14 H 4.561142 3.688150 1.088904 2.560798 4.805078 15 S 3.799807 2.050786 2.050772 4.314490 5.606819 16 H 3.358854 1.095606 2.713807 4.969912 5.997556 17 H 4.230178 2.713806 1.095607 3.602425 5.491501 18 O 3.930975 2.974360 2.974364 4.426389 5.349516 19 O 5.082537 2.878528 2.878507 5.476944 6.996770 11 12 13 14 15 11 H 0.000000 12 H 2.489812 0.000000 13 H 4.805081 2.560801 0.000000 14 H 5.899143 5.492727 4.729259 0.000000 15 S 5.606821 4.314498 2.709718 2.709705 0.000000 16 H 5.491503 3.602429 1.767462 3.771957 2.523286 17 H 5.997556 4.969914 3.771956 1.767461 2.523276 18 O 5.349509 4.426375 3.360487 3.360501 1.445548 19 O 6.996776 5.476962 3.375249 3.375222 1.441705 16 17 18 19 16 H 0.000000 17 H 2.347881 0.000000 18 O 3.753554 3.753558 0.000000 19 O 2.896149 2.896131 2.497802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1802788 0.7205697 0.6695270 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9127052562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= -0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404602828154E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-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=3.53D-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 0.000330792 -0.000069150 0.008743957 2 6 0.000330868 0.000069057 0.008743967 3 6 -0.002330824 -0.000038555 -0.004493557 4 6 0.001764358 0.002810737 -0.001689329 5 6 0.001764310 -0.002810736 -0.001689377 6 6 -0.002330937 0.000038479 -0.004493663 7 6 -0.026879478 -0.020927811 0.029048613 8 6 -0.026878508 0.020927172 0.029048203 9 1 -0.000019781 0.000010830 -0.000133883 10 1 -0.000152821 -0.000129487 0.000004273 11 1 -0.000152822 0.000129495 0.000004257 12 1 -0.000019788 -0.000010837 -0.000133903 13 1 -0.002303194 -0.001750407 0.003070374 14 1 -0.002303073 0.001750347 0.003070313 15 16 0.045257899 0.000001649 -0.053172076 16 1 0.001344869 0.001509158 0.000245919 17 1 0.001344816 -0.001509200 0.000245979 18 8 0.000580263 -0.000000871 -0.018035077 19 8 0.010653052 0.000000129 0.001615012 ------------------------------------------------------------------- Cartesian Forces: Max 0.053172076 RMS 0.012978981 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= -0.0000969482 Current lowest Hessian eigenvalue = 0.0004004071 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 = 0.001994738 at pt 47 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.68688 # 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 0.725345 0.708898 -0.628970 2 6 0 0.725340 -0.708901 -0.628965 3 6 0 1.827946 -1.408260 -0.102912 4 6 0 2.906145 -0.703591 0.422492 5 6 0 2.906149 0.703580 0.422490 6 6 0 1.827954 1.408253 -0.102919 7 6 0 -0.598144 1.303495 -0.862340 8 6 0 -0.598154 -1.303492 -0.862325 9 1 0 1.819994 -2.496416 -0.087081 10 1 0 3.753245 -1.238839 0.849408 11 1 0 3.753252 1.238825 0.849405 12 1 0 1.820009 2.496409 -0.087093 13 1 0 -0.695321 2.355333 -0.594265 14 1 0 -0.695333 -2.355330 -0.594246 15 16 0 -1.674542 0.000001 0.247556 16 1 0 -1.007361 1.181942 -1.872978 17 1 0 -1.007369 -1.181946 -1.872966 18 8 0 -1.384626 0.000023 1.664952 19 8 0 -3.050165 -0.000009 -0.186795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417798 0.000000 3 C 2.444345 1.407684 0.000000 4 C 2.802961 2.421054 1.391087 0.000000 5 C 2.421054 2.802960 2.428669 1.407170 0.000000 6 C 1.407684 2.444344 2.816512 2.428670 1.391087 7 C 1.469568 2.419878 3.717022 4.237833 3.780312 8 C 2.419879 1.469569 2.544336 3.780311 4.237833 9 H 3.430151 2.164974 1.088300 2.157223 3.417509 10 H 3.891974 3.410957 2.154622 1.089186 2.161671 11 H 3.410958 3.891974 3.408925 2.161671 1.089186 12 H 2.164974 3.430150 3.904709 3.417509 2.157223 13 H 2.174912 3.377722 4.557733 4.833360 4.090558 14 H 3.377724 2.174913 2.739577 4.090555 4.833358 15 S 2.651469 2.651464 3.791232 4.637708 4.637710 16 H 2.184856 2.850457 4.228622 4.913242 4.562188 17 H 2.850458 2.184855 3.350122 4.562187 4.913242 18 O 3.196335 3.196340 3.928005 4.522112 4.522107 19 O 3.866851 3.866844 5.078008 6.028589 6.028593 6 7 8 9 10 6 C 0.000000 7 C 2.544336 0.000000 8 C 3.717023 2.606987 0.000000 9 H 3.904709 4.570310 2.805621 0.000000 10 H 3.408925 5.322418 4.676418 2.489171 0.000000 11 H 2.154622 4.676419 5.322417 4.308888 2.477664 12 H 1.088300 2.805622 4.570311 4.992824 4.308888 13 H 2.739580 1.089803 3.669918 5.488488 5.898475 14 H 4.557733 3.669920 1.089804 2.569823 4.808382 15 S 3.791237 2.022275 2.022261 4.307651 5.599806 16 H 3.350125 1.097097 2.714084 4.971285 5.994576 17 H 4.228623 2.714083 1.097098 3.593215 5.484342 18 O 3.927996 2.950389 2.950394 4.423959 5.347674 19 O 5.078019 2.857951 2.857931 5.473612 6.992482 11 12 13 14 15 11 H 0.000000 12 H 2.489171 0.000000 13 H 4.808385 2.569826 0.000000 14 H 5.898472 5.488489 4.710663 0.000000 15 S 5.599808 4.307659 2.686098 2.686087 0.000000 16 H 5.484344 3.593219 1.763327 3.774230 2.517693 17 H 5.994576 4.971287 3.774228 1.763326 2.517683 18 O 5.347666 4.423945 3.335669 3.335684 1.446743 19 O 6.992488 5.473630 3.355437 3.355411 1.442567 16 17 18 19 16 H 0.000000 17 H 2.363888 0.000000 18 O 3.749162 3.749165 0.000000 19 O 2.900564 2.900545 2.490579 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1979825 0.7226829 0.6708693 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2654420637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= -0.000143 0.000000 0.000374 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) = -0.462201698801E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-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 -0.000712177 0.000224353 0.009007956 2 6 -0.000712069 -0.000224455 0.009007953 3 6 -0.002062258 -0.000267967 -0.004203555 4 6 0.001574390 0.002364160 -0.002009563 5 6 0.001574342 -0.002364152 -0.002009618 6 6 -0.002062383 0.000267886 -0.004203667 7 6 -0.024999504 -0.019558832 0.028294057 8 6 -0.024998479 0.019558128 0.028293575 9 1 0.000000520 -0.000011393 -0.000156908 10 1 -0.000134559 -0.000120193 -0.000031193 11 1 -0.000134562 0.000120202 -0.000031208 12 1 0.000000511 0.000011387 -0.000156927 13 1 -0.002251874 -0.001667403 0.003095854 14 1 -0.002251759 0.001667344 0.003095799 15 16 0.043071041 0.000001660 -0.051510547 16 1 0.001048405 0.001450218 0.000530704 17 1 0.001048366 -0.001450264 0.000530746 18 8 0.001257566 -0.000000844 -0.018446594 19 8 0.010744485 0.000000165 0.000903135 ------------------------------------------------------------------- Cartesian Forces: Max 0.051510547 RMS 0.012464810 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 = 0.001786533 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.93115 # 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 0.724798 0.709042 -0.624595 2 6 0 0.724794 -0.709045 -0.624589 3 6 0 1.827009 -1.408435 -0.104851 4 6 0 2.906852 -0.702556 0.421452 5 6 0 2.906856 0.702544 0.421450 6 6 0 1.827017 1.408428 -0.104858 7 6 0 -0.609630 1.294540 -0.849000 8 6 0 -0.609639 -1.294537 -0.848986 9 1 0 1.820048 -2.496535 -0.088052 10 1 0 3.752538 -1.239487 0.849108 11 1 0 3.752545 1.239473 0.849104 12 1 0 1.820063 2.496528 -0.088064 13 1 0 -0.707893 2.346147 -0.576593 14 1 0 -0.707904 -2.346144 -0.576575 15 16 0 -1.667037 0.000001 0.238495 16 1 0 -1.002311 1.190052 -1.869678 17 1 0 -1.002319 -1.190056 -1.869666 18 8 0 -1.384046 0.000023 1.658290 19 8 0 -3.046316 -0.000009 -0.186614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418088 0.000000 3 C 2.443095 1.405045 0.000000 4 C 2.801461 2.419840 1.393314 0.000000 5 C 2.419840 2.801460 2.428847 1.405100 0.000000 6 C 1.405045 2.443094 2.816863 2.428847 1.393314 7 C 1.474403 2.417726 3.714436 4.238877 3.785521 8 C 2.417727 1.474403 2.550286 3.785520 4.238877 9 H 3.429749 2.163925 1.088252 2.158495 3.416848 10 H 3.890472 3.408869 2.155515 1.089206 2.160916 11 H 3.408870 3.890472 3.410152 2.160916 1.089206 12 H 2.163926 3.429748 3.905005 3.416848 2.158495 13 H 2.176010 3.374773 4.554684 4.832914 4.094377 14 H 3.374775 2.176010 2.743648 4.094375 4.832912 15 S 2.639799 2.639795 3.782847 4.631146 4.631148 16 H 2.182775 2.853017 4.227505 4.910478 4.557248 17 H 2.853018 2.182775 3.341759 4.557247 4.910478 18 O 3.187710 3.187714 3.924703 4.520530 4.520525 19 O 3.862109 3.862102 5.073426 6.025241 6.025245 6 7 8 9 10 6 C 0.000000 7 C 2.550287 0.000000 8 C 3.714437 2.589077 0.000000 9 H 3.905005 4.566686 2.815528 0.000000 10 H 3.410152 5.322910 4.681361 2.488565 0.000000 11 H 2.155515 4.681362 5.322909 4.309357 2.478960 12 H 1.088252 2.815529 4.566687 4.993063 4.309357 13 H 2.743650 1.090752 3.652182 5.484590 5.897867 14 H 4.554684 3.652184 1.090752 2.579111 4.811736 15 S 3.782852 1.994137 1.994125 4.301056 5.592940 16 H 3.341762 1.098590 2.714625 4.973009 5.991915 17 H 4.227506 2.714623 1.098591 3.584242 5.477485 18 O 3.924694 2.926089 2.926093 4.421395 5.345621 19 O 5.073436 2.837614 2.837594 5.470271 6.988094 11 12 13 14 15 11 H 0.000000 12 H 2.488565 0.000000 13 H 4.811740 2.579115 0.000000 14 H 5.897865 5.484590 4.692291 0.000000 15 S 5.592942 4.301064 2.662466 2.662455 0.000000 16 H 5.477487 3.584246 1.759349 3.776701 2.510473 17 H 5.991915 4.973011 3.776699 1.759348 2.510464 18 O 5.345613 4.421380 3.310012 3.310028 1.447722 19 O 6.988100 5.470288 3.335379 3.335355 1.443305 16 17 18 19 16 H 0.000000 17 H 2.380107 0.000000 18 O 3.742786 3.742790 0.000000 19 O 2.902914 2.902895 2.483307 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2159672 0.7248824 0.6722047 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6295125304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= -0.000170 0.000000 0.000420 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.516983391085E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-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=6.94D-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 -0.001616383 0.000402733 0.009194731 2 6 -0.001616246 -0.000402848 0.009194713 3 6 -0.001821160 -0.000463449 -0.003860116 4 6 0.001363256 0.001930897 -0.002325627 5 6 0.001363206 -0.001930883 -0.002325691 6 6 -0.001821304 0.000463364 -0.003860232 7 6 -0.022742210 -0.017655301 0.027042687 8 6 -0.022741150 0.017654547 0.027042144 9 1 0.000017379 -0.000030536 -0.000182630 10 1 -0.000112441 -0.000107373 -0.000074178 11 1 -0.000112445 0.000107382 -0.000074195 12 1 0.000017368 0.000030530 -0.000182649 13 1 -0.002147091 -0.001544584 0.003081240 14 1 -0.002146982 0.001544528 0.003081192 15 16 0.040031114 0.000001648 -0.048868338 16 1 0.000766807 0.001400159 0.000758552 17 1 0.000766784 -0.001400211 0.000758579 18 8 0.001965344 -0.000000805 -0.018489013 19 8 0.010586153 0.000000201 0.000088831 ------------------------------------------------------------------- Cartesian Forces: Max 0.048868338 RMS 0.011729089 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 = 0.001652327 at pt 71 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.17541 # 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 0.723783 0.709268 -0.619829 2 6 0 0.723779 -0.709271 -0.619824 3 6 0 1.826121 -1.408714 -0.106742 4 6 0 2.907498 -0.701662 0.420177 5 6 0 2.907502 0.701651 0.420174 6 6 0 1.826129 1.408707 -0.106749 7 6 0 -0.620699 1.286042 -0.835463 8 6 0 -0.620708 -1.286040 -0.835449 9 1 0 1.820198 -2.496769 -0.089256 10 1 0 3.751927 -1.240095 0.848499 11 1 0 3.751933 1.240080 0.848495 12 1 0 1.820213 2.496762 -0.089268 13 1 0 -0.720570 2.337166 -0.557857 14 1 0 -0.720581 -2.337164 -0.557839 15 16 0 -1.659654 0.000001 0.229379 16 1 0 -0.998515 1.198494 -1.864892 17 1 0 -0.998523 -1.198499 -1.864880 18 8 0 -1.383148 0.000022 1.651204 19 8 0 -3.042300 -0.000009 -0.186752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418539 0.000000 3 C 2.442182 1.402723 0.000000 4 C 2.800169 2.418737 1.395329 0.000000 5 C 2.418738 2.800168 2.429129 1.403313 0.000000 6 C 1.402723 2.442182 2.817421 2.429129 1.395329 7 C 1.478783 2.415656 3.712098 4.239785 3.790296 8 C 2.415657 1.478784 2.555980 3.790295 4.239784 9 H 3.429622 2.163050 1.088211 2.159665 3.416378 10 H 3.889171 3.406967 2.156304 1.089233 2.160299 11 H 3.406968 3.889170 3.411355 2.160299 1.089233 12 H 2.163051 3.429621 3.905520 3.416378 2.159665 13 H 2.177166 3.372056 4.552006 4.832588 4.098093 14 H 3.372058 2.177166 2.747944 4.098090 4.832586 15 S 2.627734 2.627730 3.774663 4.624674 4.624676 16 H 2.180788 2.855881 4.226960 4.908062 4.552510 17 H 2.855882 2.180787 3.333745 4.552509 4.908062 18 O 3.178015 3.178019 3.921010 4.518566 4.518561 19 O 3.856685 3.856677 5.068765 6.021693 6.021697 6 7 8 9 10 6 C 0.000000 7 C 2.555981 0.000000 8 C 3.712098 2.572082 0.000000 9 H 3.905520 4.563383 2.825012 0.000000 10 H 3.411355 5.323246 4.685907 2.488009 0.000000 11 H 2.156304 4.685908 5.323245 4.309875 2.480175 12 H 1.088211 2.825014 4.563384 4.993531 4.309875 13 H 2.747947 1.091743 3.635197 5.481060 5.897276 14 H 4.552006 3.635199 1.091743 2.588552 4.815046 15 S 3.774668 1.966524 1.966512 4.294737 5.586264 16 H 3.333747 1.100060 2.715769 4.975238 5.989649 17 H 4.226962 2.715767 1.100061 3.575407 5.470917 18 O 3.921001 2.901497 2.901502 4.418665 5.343334 19 O 5.068776 2.817606 2.817587 5.466920 6.983629 11 12 13 14 15 11 H 0.000000 12 H 2.488009 0.000000 13 H 4.815050 2.588557 0.000000 14 H 5.897273 5.481061 4.674330 0.000000 15 S 5.586266 4.294744 2.638931 2.638922 0.000000 16 H 5.470919 3.575411 1.755610 3.779750 2.501891 17 H 5.989650 4.975241 3.779748 1.755610 2.501882 18 O 5.343327 4.418651 3.283474 3.283489 1.448461 19 O 6.983635 5.466937 3.315198 3.315174 1.443910 16 17 18 19 16 H 0.000000 17 H 2.396993 0.000000 18 O 3.734596 3.734599 0.000000 19 O 2.903381 2.903363 2.476059 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2341727 0.7271729 0.6735260 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0036087403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= -0.000194 0.000000 0.000464 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568075542727E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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 -0.002360999 0.000493908 0.009297440 2 6 -0.002360830 -0.000494037 0.009297406 3 6 -0.001613915 -0.000618205 -0.003474982 4 6 0.001144193 0.001529059 -0.002629475 5 6 0.001144135 -0.001529037 -0.002629550 6 6 -0.001614078 0.000618117 -0.003475098 7 6 -0.020173047 -0.015270795 0.025329636 8 6 -0.020171981 0.015270012 0.025329052 9 1 0.000030566 -0.000046014 -0.000209694 10 1 -0.000086743 -0.000091818 -0.000124318 11 1 -0.000086748 0.000091829 -0.000124336 12 1 0.000030553 0.000046007 -0.000209713 13 1 -0.001990928 -0.001385912 0.003027224 14 1 -0.001990827 0.001385859 0.003027185 15 16 0.036212372 0.000001609 -0.045324116 16 1 0.000516624 0.001366078 0.000924249 17 1 0.000516619 -0.001366136 0.000924262 18 8 0.002681058 -0.000000760 -0.018143524 19 8 0.010173978 0.000000235 -0.000811647 ------------------------------------------------------------------- Cartesian Forces: Max 0.045324116 RMS 0.010794358 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 = 0.001592443 at pt 71 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.41967 # 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 0.722296 0.709549 -0.614578 2 6 0 0.722292 -0.709552 -0.614573 3 6 0 1.825256 -1.409095 -0.108585 4 6 0 2.908084 -0.700899 0.418614 5 6 0 2.908087 0.700888 0.418611 6 6 0 1.825265 1.409088 -0.108593 7 6 0 -0.631302 1.278195 -0.821723 8 6 0 -0.631310 -1.278194 -0.821710 9 1 0 1.820439 -2.497116 -0.090757 10 1 0 3.751441 -1.240648 0.847471 11 1 0 3.751447 1.240634 0.847467 12 1 0 1.820454 2.497109 -0.090769 13 1 0 -0.733241 2.328511 -0.537829 14 1 0 -0.733251 -2.328508 -0.537811 15 16 0 -1.652450 0.000002 0.220230 16 1 0 -0.995880 1.207587 -1.858717 17 1 0 -0.995888 -1.207592 -1.858705 18 8 0 -1.381864 0.000022 1.643672 19 8 0 -3.038130 -0.000009 -0.187301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419102 0.000000 3 C 2.441558 1.400684 0.000000 4 C 2.799021 2.417692 1.397138 0.000000 5 C 2.417693 2.799020 2.429503 1.401787 0.000000 6 C 1.400684 2.441557 2.818183 2.429503 1.397138 7 C 1.482732 2.413766 3.710091 4.240578 3.794600 8 C 2.413768 1.482733 2.561328 3.794599 4.240577 9 H 3.429725 2.162336 1.088178 2.160746 3.416089 10 H 3.888004 3.405199 2.156990 1.089266 2.159798 11 H 3.405200 3.888004 3.412523 2.159798 1.089266 12 H 2.162336 3.429724 3.906248 3.416089 2.160746 13 H 2.178420 3.369613 4.549709 4.832323 4.101610 14 H 3.369615 2.178421 2.752366 4.101607 4.832321 15 S 2.615297 2.615293 3.766711 4.618342 4.618343 16 H 2.179002 2.859271 4.227150 4.906066 4.547958 17 H 2.859272 2.179002 3.326016 4.547957 4.906066 18 O 3.167114 3.167118 3.916840 4.516161 4.516156 19 O 3.850564 3.850556 5.064015 6.017959 6.017963 6 7 8 9 10 6 C 0.000000 7 C 2.561330 0.000000 8 C 3.710091 2.556389 0.000000 9 H 3.906248 4.560518 2.833926 0.000000 10 H 3.412523 5.323459 4.689998 2.487519 0.000000 11 H 2.156990 4.690000 5.323458 4.310433 2.481282 12 H 1.088178 2.833929 4.560519 4.994225 4.310433 13 H 2.752369 1.092772 3.619295 5.477940 5.896637 14 H 4.549710 3.619297 1.092772 2.598003 4.818186 15 S 3.766716 1.939636 1.939626 4.288738 5.579846 16 H 3.326018 1.101480 2.717977 4.978168 5.987851 17 H 4.227151 2.717975 1.101481 3.566541 5.464578 18 O 3.916832 2.876672 2.876678 4.415732 5.340788 19 O 5.064026 2.798056 2.798037 5.463567 6.979127 11 12 13 14 15 11 H 0.000000 12 H 2.487519 0.000000 13 H 4.818189 2.598008 0.000000 14 H 5.896634 5.477941 4.657019 0.000000 15 S 5.579847 4.288744 2.615636 2.615628 0.000000 16 H 5.464580 3.566545 1.752197 3.783878 2.492262 17 H 5.987852 4.978171 3.783876 1.752197 2.492253 18 O 5.340781 4.415718 3.255997 3.256013 1.448932 19 O 6.979133 5.463584 3.295055 3.295032 1.444365 16 17 18 19 16 H 0.000000 17 H 2.415178 0.000000 18 O 3.724772 3.724776 0.000000 19 O 2.902190 2.902172 2.468943 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525080 0.7295601 0.6748222 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3857876624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= -0.000214 0.000000 0.000508 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614716186225E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-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 -0.002933429 0.000523549 0.009303089 2 6 -0.002933229 -0.000523694 0.009303033 3 6 -0.001441131 -0.000728187 -0.003056085 4 6 0.000931117 0.001170614 -0.002912566 5 6 0.000931053 -0.001170584 -0.002912653 6 6 -0.001441316 0.000728098 -0.003056201 7 6 -0.017355731 -0.012476489 0.023196102 8 6 -0.017354691 0.012475705 0.023195505 9 1 0.000040178 -0.000057411 -0.000236296 10 1 -0.000057462 -0.000074353 -0.000181090 11 1 -0.000057469 0.000074365 -0.000181110 12 1 0.000040163 0.000057404 -0.000236315 13 1 -0.001786005 -0.001196412 0.002933317 14 1 -0.001785914 0.001196365 0.002933288 15 16 0.031699600 0.000001530 -0.040973704 16 1 0.000310494 0.001351575 0.001026695 17 1 0.000310503 -0.001351637 0.001026695 18 8 0.003377760 -0.000000707 -0.017392982 19 8 0.009505509 0.000000270 -0.001778723 ------------------------------------------------------------------- Cartesian Forces: Max 0.040973704 RMS 0.009687895 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 = 0.001615815 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66390 # 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 0.720318 0.709871 -0.608719 2 6 0 0.720314 -0.709874 -0.608714 3 6 0 1.824388 -1.409578 -0.110378 4 6 0 2.908611 -0.700254 0.416689 5 6 0 2.908615 0.700243 0.416686 6 6 0 1.824396 1.409570 -0.110386 7 6 0 -0.641355 1.271262 -0.807777 8 6 0 -0.641362 -1.271262 -0.807764 9 1 0 1.820770 -2.497576 -0.092632 10 1 0 3.751131 -1.241133 0.845866 11 1 0 3.751137 1.241119 0.845862 12 1 0 1.820784 2.497569 -0.092644 13 1 0 -0.745737 2.320342 -0.516219 14 1 0 -0.745747 -2.320340 -0.516201 15 16 0 -1.645511 0.000002 0.211083 16 1 0 -0.994269 1.217760 -1.851231 17 1 0 -0.994277 -1.217765 -1.851218 18 8 0 -1.380102 0.000022 1.635678 19 8 0 -3.033830 -0.000008 -0.188387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419745 0.000000 3 C 2.441183 1.398893 0.000000 4 C 2.797953 2.416648 1.398743 0.000000 5 C 2.416649 2.797952 2.429957 1.400497 0.000000 6 C 1.398893 2.441183 2.819148 2.429957 1.398743 7 C 1.486249 2.412192 3.708525 4.241280 3.798376 8 C 2.412194 1.486250 2.566203 3.798374 4.241279 9 H 3.430023 2.161764 1.088149 2.161752 3.415971 10 H 3.886909 3.403512 2.157572 1.089304 2.159391 11 H 3.403512 3.886908 3.413643 2.159391 1.089304 12 H 2.161764 3.430023 3.907189 3.415972 2.161752 13 H 2.179792 3.367502 4.547807 4.832037 4.104793 14 H 3.367504 2.179792 2.756768 4.104789 4.832035 15 S 2.602525 2.602522 3.759049 4.612230 4.612231 16 H 2.177520 2.863462 4.228273 4.904560 4.543541 17 H 2.863463 2.177520 3.318461 4.543540 4.904560 18 O 3.154833 3.154837 3.912089 4.513246 4.513241 19 O 3.843726 3.843719 5.059174 6.014072 6.014076 6 7 8 9 10 6 C 0.000000 7 C 2.566205 0.000000 8 C 3.708525 2.542524 0.000000 9 H 3.907189 4.558249 2.842069 0.000000 10 H 3.413643 5.323589 4.693549 2.487111 0.000000 11 H 2.157572 4.693551 5.323588 4.311025 2.482253 12 H 1.088149 2.842072 4.558250 4.995145 4.311025 13 H 2.756772 1.093833 3.604928 5.475283 5.895864 14 H 4.547807 3.604930 1.093833 2.607265 4.820978 15 S 3.759053 1.913768 1.913760 4.283135 5.573788 16 H 3.318464 1.102817 2.721873 4.982051 5.986594 17 H 4.228275 2.721871 1.102818 3.557391 5.458361 18 O 3.912080 2.851714 2.851720 4.412554 5.337961 19 O 5.059185 2.779156 2.779139 5.460233 6.974652 11 12 13 14 15 11 H 0.000000 12 H 2.487111 0.000000 13 H 4.820982 2.607270 0.000000 14 H 5.895861 5.475283 4.640682 0.000000 15 S 5.573790 4.283141 2.592786 2.592779 0.000000 16 H 5.458363 3.557395 1.749203 3.789751 2.481972 17 H 5.986594 4.982054 3.789749 1.749202 2.481965 18 O 5.337954 4.412541 3.227532 3.227548 1.449108 19 O 6.974657 5.460251 3.275189 3.275167 1.444647 16 17 18 19 16 H 0.000000 17 H 2.435525 0.000000 18 O 3.713527 3.713531 0.000000 19 O 2.899624 2.899606 2.462118 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2708280 0.7320484 0.6760757 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7728943261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= -0.000226 0.000000 0.000551 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656289997530E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-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 -0.003324683 0.000512713 0.009192863 2 6 -0.003324462 -0.000512873 0.009192787 3 6 -0.001298441 -0.000790945 -0.002609117 4 6 0.000739505 0.000862880 -0.003165277 5 6 0.000739430 -0.000862841 -0.003165373 6 6 -0.001298650 0.000790856 -0.002609234 7 6 -0.014366963 -0.009376967 0.020701201 8 6 -0.014365989 0.009376219 0.020700625 9 1 0.000046487 -0.000064381 -0.000259992 10 1 -0.000024361 -0.000055875 -0.000243619 11 1 -0.000024368 0.000055889 -0.000243639 12 1 0.000046469 0.000064373 -0.000260010 13 1 -0.001536270 -0.000983349 0.002797963 14 1 -0.001536191 0.000983309 0.002797945 15 16 0.026610302 0.000001406 -0.035950616 16 1 0.000157457 0.001356133 0.001068161 17 1 0.000157478 -0.001356198 0.001068154 18 8 0.004020393 -0.000000649 -0.016226403 19 8 0.008582856 0.000000300 -0.002786419 ------------------------------------------------------------------- Cartesian Forces: Max 0.035950616 RMS 0.008448227 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 = 0.001737986 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 3.90810 # 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 0.717820 0.710224 -0.602102 2 6 0 0.717816 -0.710228 -0.602097 3 6 0 1.823484 -1.410163 -0.112107 4 6 0 2.909094 -0.699717 0.414302 5 6 0 2.909097 0.699705 0.414299 6 6 0 1.823492 1.410155 -0.112115 7 6 0 -0.650718 1.265601 -0.793643 8 6 0 -0.650724 -1.265601 -0.793631 9 1 0 1.821193 -2.498149 -0.094973 10 1 0 3.751080 -1.241531 0.843453 11 1 0 3.751086 1.241517 0.843449 12 1 0 1.821207 2.498142 -0.094985 13 1 0 -0.757787 2.312888 -0.492689 14 1 0 -0.757796 -2.312886 -0.492672 15 16 0 -1.638974 0.000002 0.201995 16 1 0 -0.993482 1.229587 -1.842493 17 1 0 -0.993491 -1.229593 -1.842481 18 8 0 -1.377747 0.000021 1.627223 19 8 0 -3.029450 -0.000008 -0.190194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420452 0.000000 3 C 2.441030 1.397319 0.000000 4 C 2.796907 2.415549 1.400139 0.000000 5 C 2.415549 2.796906 2.430474 1.399422 0.000000 6 C 1.397320 2.441030 2.820318 2.430474 1.400139 7 C 1.489304 2.411115 3.707544 4.241917 3.801532 8 C 2.411116 1.489304 2.570424 3.801530 4.241916 9 H 3.430491 2.161314 1.088124 2.162695 3.416016 10 H 3.885826 3.401851 2.158045 1.089346 2.159052 11 H 3.401852 3.885825 3.414695 2.159052 1.089346 12 H 2.161314 3.430491 3.908342 3.416016 2.162695 13 H 2.181265 3.365798 4.546307 4.831607 4.107435 14 H 3.365800 2.181265 2.760932 4.107432 4.831605 15 S 2.589491 2.589488 3.751779 4.606474 4.606475 16 H 2.176433 2.868799 4.230581 4.903614 4.539164 17 H 2.868800 2.176433 3.310913 4.539163 4.903615 18 O 3.140968 3.140972 3.906632 4.509746 4.509742 19 O 3.836161 3.836154 5.054266 6.010100 6.010104 6 7 8 9 10 6 C 0.000000 7 C 2.570426 0.000000 8 C 3.707544 2.531203 0.000000 9 H 3.908342 4.556786 2.849153 0.000000 10 H 3.414695 5.323685 4.696435 2.486805 0.000000 11 H 2.158045 4.696438 5.323683 4.311638 2.483048 12 H 1.088124 2.849156 4.556787 4.996291 4.311638 13 H 2.760935 1.094918 3.592716 5.473151 5.894832 14 H 4.546307 3.592718 1.094918 2.616041 4.823173 15 S 3.751782 1.889362 1.889354 4.278049 5.568264 16 H 3.310915 1.104025 2.728289 4.987208 5.985950 17 H 4.230583 2.728287 1.104025 3.547599 5.452094 18 O 3.906623 2.826810 2.826817 4.409085 5.334849 19 O 5.054276 2.761211 2.761195 5.456969 6.970322 11 12 13 14 15 11 H 0.000000 12 H 2.486805 0.000000 13 H 4.823177 2.616046 0.000000 14 H 5.894829 5.473152 4.625774 0.000000 15 S 5.568265 4.278055 2.570703 2.570698 0.000000 16 H 5.452096 3.547604 1.746729 3.798247 2.471532 17 H 5.985951 4.987210 3.798244 1.746728 2.471525 18 O 5.334842 4.409072 3.198082 3.198099 1.448970 19 O 6.970328 5.456985 3.255986 3.255965 1.444726 16 17 18 19 16 H 0.000000 17 H 2.459180 0.000000 18 O 3.701138 3.701142 0.000000 19 O 2.896059 2.896042 2.455835 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2888928 0.7346358 0.6772574 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1595028717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= -0.000226 0.000000 0.000593 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692398008367E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-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 -0.003526916 0.000477040 0.008942990 2 6 -0.003526685 -0.000477214 0.008942905 3 6 -0.001176966 -0.000804986 -0.002139765 4 6 0.000587863 0.000609637 -0.003376140 5 6 0.000587778 -0.000609587 -0.003376246 6 6 -0.001177197 0.000804896 -0.002139872 7 6 -0.011314265 -0.006133911 0.017938965 8 6 -0.011313400 0.006133239 0.017938453 9 1 0.000049779 -0.000066622 -0.000277442 10 1 0.000012798 -0.000037404 -0.000310273 11 1 0.000012789 0.000037420 -0.000310295 12 1 0.000049758 0.000066614 -0.000277460 13 1 -0.001249086 -0.000757707 0.002619162 14 1 -0.001249019 0.000757678 0.002619155 15 16 0.021126766 0.000001232 -0.030454850 16 1 0.000062511 0.001374015 0.001054388 17 1 0.000062541 -0.001374080 0.001054379 18 8 0.004560262 -0.000000585 -0.014651127 19 8 0.007420689 0.000000327 -0.003796924 ------------------------------------------------------------------- Cartesian Forces: Max 0.030454850 RMS 0.007133704 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 = 0.001978352 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24413 NET REACTION COORDINATE UP TO THIS POINT = 4.15223 # 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 0.714773 0.710604 -0.594569 2 6 0 0.714769 -0.710607 -0.594564 3 6 0 1.822519 -1.410846 -0.113738 4 6 0 2.909559 -0.699275 0.411322 5 6 0 2.909562 0.699264 0.411319 6 6 0 1.822526 1.410838 -0.113746 7 6 0 -0.659174 1.261681 -0.779387 8 6 0 -0.659180 -1.261681 -0.779375 9 1 0 1.821713 -2.498829 -0.097865 10 1 0 3.751423 -1.241816 0.839906 11 1 0 3.751429 1.241803 0.839902 12 1 0 1.821727 2.498822 -0.097878 13 1 0 -0.768943 2.306463 -0.466928 14 1 0 -0.768952 -2.306461 -0.466910 15 16 0 -1.633052 0.000003 0.193074 16 1 0 -0.993226 1.243772 -1.832577 17 1 0 -0.993234 -1.243778 -1.832565 18 8 0 -1.374665 0.000021 1.618372 19 8 0 -3.025094 -0.000008 -0.192970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421211 0.000000 3 C 2.441075 1.395936 0.000000 4 C 2.795829 2.414340 1.401313 0.000000 5 C 2.414341 2.795828 2.431031 1.398539 0.000000 6 C 1.395936 2.441074 2.821684 2.431031 1.401313 7 C 1.491836 2.410767 3.707329 4.242522 3.803942 8 C 2.410769 1.491836 2.573742 3.803940 4.242520 9 H 3.431106 2.160966 1.088099 2.163579 3.416209 10 H 3.884702 3.400170 2.158398 1.089390 2.158752 11 H 3.400171 3.884701 3.415651 2.158752 1.089390 12 H 2.160966 3.431106 3.909700 3.416209 2.163579 13 H 2.182767 3.364581 4.545195 4.830855 4.109235 14 H 3.364582 2.182767 2.764521 4.109231 4.830852 15 S 2.576357 2.576354 3.745076 4.601297 4.601298 16 H 2.175820 2.875677 4.234362 4.903289 4.534679 17 H 2.875679 2.175820 3.303141 4.534678 4.903290 18 O 3.125346 3.125350 3.900351 4.505614 4.505610 19 O 3.827905 3.827899 5.049366 6.006185 6.006188 6 7 8 9 10 6 C 0.000000 7 C 2.573745 0.000000 8 C 3.707329 2.523362 0.000000 9 H 3.909700 4.556392 2.854789 0.000000 10 H 3.415651 5.323812 4.698498 2.486620 0.000000 11 H 2.158398 4.698501 5.323811 4.312254 2.483619 12 H 1.088099 2.854793 4.556393 4.997651 4.312255 13 H 2.764525 1.096015 3.583479 5.471612 5.893370 14 H 4.545195 3.583480 1.096015 2.623880 4.824420 15 S 3.745079 1.867070 1.867064 4.273664 5.563549 16 H 3.303143 1.105043 2.738269 4.994013 5.985985 17 H 4.234364 2.738267 1.105044 3.536702 5.445538 18 O 3.900342 2.802313 2.802320 4.405287 5.331506 19 O 5.049376 2.744690 2.744675 5.453870 6.966356 11 12 13 14 15 11 H 0.000000 12 H 2.486620 0.000000 13 H 4.824424 2.623885 0.000000 14 H 5.893367 5.471613 4.612924 0.000000 15 S 5.563550 4.273669 2.549910 2.549907 0.000000 16 H 5.445540 3.536707 1.744881 3.810446 2.461625 17 H 5.985985 4.994016 3.810444 1.744881 2.461619 18 O 5.331499 4.405274 3.167814 3.167831 1.448530 19 O 6.966361 5.453886 3.238067 3.238047 1.444580 16 17 18 19 16 H 0.000000 17 H 2.487550 0.000000 18 O 3.688015 3.688019 0.000000 19 O 2.892021 2.892005 2.450485 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063096 0.7373016 0.6783194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5362426595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= -0.000207 0.000000 0.000631 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722961168262E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-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 -0.003534217 0.000426530 0.008528766 2 6 -0.003533985 -0.000426714 0.008528675 3 6 -0.001063262 -0.000770061 -0.001657179 4 6 0.000498319 0.000411528 -0.003531745 5 6 0.000498224 -0.000411466 -0.003531857 6 6 -0.001063511 0.000769973 -0.001657277 7 6 -0.008355668 -0.002992625 0.015059732 8 6 -0.008354951 0.002992068 0.015059325 9 1 0.000050217 -0.000063932 -0.000284157 10 1 0.000053814 -0.000020174 -0.000377970 11 1 0.000053804 0.000020192 -0.000377993 12 1 0.000050192 0.000063923 -0.000284173 13 1 -0.000938889 -0.000536269 0.002396464 14 1 -0.000938836 0.000536252 0.002396469 15 16 0.015537920 0.000001007 -0.024787833 16 1 0.000024904 0.001392562 0.000995473 17 1 0.000024936 -0.001392623 0.000995466 18 8 0.004928880 -0.000000522 -0.012717369 19 8 0.006062108 0.000000351 -0.004752817 ------------------------------------------------------------------- Cartesian Forces: Max 0.024787833 RMS 0.005831004 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 = 0.002349418 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 4.39625 # 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 0.711188 0.711001 -0.586014 2 6 0 0.711185 -0.711005 -0.586009 3 6 0 1.821479 -1.411611 -0.115201 4 6 0 2.910072 -0.698920 0.407603 5 6 0 2.910075 0.698908 0.407600 6 6 0 1.821487 1.411603 -0.115209 7 6 0 -0.666426 1.260017 -0.765165 8 6 0 -0.666431 -1.260018 -0.765153 9 1 0 1.822331 -2.499596 -0.101338 10 1 0 3.752366 -1.241965 0.834814 11 1 0 3.752372 1.241952 0.834810 12 1 0 1.822345 2.499589 -0.101351 13 1 0 -0.778548 2.301444 -0.438842 14 1 0 -0.778556 -2.301443 -0.438824 15 16 0 -1.628049 0.000003 0.184501 16 1 0 -0.993081 1.261005 -1.821619 17 1 0 -0.993088 -1.261012 -1.821607 18 8 0 -1.370760 0.000021 1.609311 19 8 0 -3.020954 -0.000008 -0.197015 --------------------------------------------------------------------- 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 2.794681 2.412989 1.402244 0.000000 5 C 2.412990 2.794680 2.431595 1.397828 0.000000 6 C 1.394727 2.441288 2.823214 2.431595 1.402244 7 C 1.493765 2.411397 3.708061 4.243130 3.805467 8 C 2.411398 1.493764 2.575872 3.805465 4.243128 9 H 3.431835 2.160697 1.088074 2.164402 3.416524 10 H 3.883503 3.398447 2.158618 1.089435 2.158462 11 H 3.398448 3.883502 3.416469 2.158462 1.089435 12 H 2.160697 3.431834 3.911224 3.416524 2.164402 13 H 2.184143 3.363898 4.544409 4.829551 4.109808 14 H 3.363900 2.184143 2.767077 4.109804 4.829548 15 S 2.563444 2.563442 3.739214 4.597044 4.597044 16 H 2.175720 2.884454 4.239868 4.903605 4.529901 17 H 2.884456 2.175720 3.294888 4.529899 4.903605 18 O 3.107967 3.107971 3.893204 4.500905 4.500900 19 O 3.819128 3.819122 5.044648 6.002592 6.002595 6 7 8 9 10 6 C 0.000000 7 C 2.575874 0.000000 8 C 3.708061 2.520034 0.000000 9 H 3.911224 4.557332 2.858521 0.000000 10 H 3.416470 5.324056 4.699573 2.486574 0.000000 11 H 2.158619 4.699576 5.324054 4.312843 2.483917 12 H 1.088074 2.858526 4.557333 4.999185 4.312843 13 H 2.767080 1.097100 3.578136 5.470692 5.891276 14 H 4.544409 3.578137 1.097100 2.630166 4.824303 15 S 3.739216 1.847761 1.847757 4.270226 5.560060 16 H 3.294891 1.105802 2.752885 5.002803 5.986716 17 H 4.239870 2.752883 1.105803 3.524203 5.438407 18 O 3.893196 2.778816 2.778823 4.401164 5.328114 19 O 5.044657 2.730249 2.730235 5.451102 6.963117 11 12 13 14 15 11 H 0.000000 12 H 2.486574 0.000000 13 H 4.824307 2.630172 0.000000 14 H 5.891272 5.470692 4.602886 0.000000 15 S 5.560060 4.270230 2.531173 2.531171 0.000000 16 H 5.438409 3.524207 1.743735 3.827424 2.453126 17 H 5.986716 5.002806 3.827422 1.743734 2.453121 18 O 5.328107 4.401151 3.137227 3.137244 1.447854 19 O 6.963122 5.451117 3.222351 3.222332 1.444208 16 17 18 19 16 H 0.000000 17 H 2.522017 0.000000 18 O 3.674780 3.674784 0.000000 19 O 2.888210 2.888195 2.446621 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3224980 0.7399843 0.6791894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8882473812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= -0.000161 0.000000 0.000660 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748323780271E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-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=8.09D-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 -0.003349557 0.000366581 0.007936634 2 6 -0.003349340 -0.000366768 0.007936552 3 6 -0.000940453 -0.000689280 -0.001179012 4 6 0.000494044 0.000265993 -0.003618772 5 6 0.000493942 -0.000265918 -0.003618886 6 6 -0.000940710 0.000689198 -0.001179097 7 6 -0.005705242 -0.000284799 0.012281958 8 6 -0.005704702 0.000284383 0.012281687 9 1 0.000047780 -0.000056462 -0.000274869 10 1 0.000097253 -0.000005641 -0.000441366 11 1 0.000097242 0.000005661 -0.000441388 12 1 0.000047752 0.000056454 -0.000274883 13 1 -0.000631624 -0.000341972 0.002135248 14 1 -0.000631585 0.000341965 0.002135260 15 16 0.010265136 0.000000752 -0.019366371 16 1 0.000035011 0.001391594 0.000906752 17 1 0.000035041 -0.001391647 0.000906751 18 8 0.005038101 -0.000000461 -0.010554730 19 8 0.004601910 0.000000368 -0.005571469 ------------------------------------------------------------------- Cartesian Forces: Max 0.019366371 RMS 0.004652150 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 = 0.000000903 at pt 33 Maximum DWI gradient std dev = 0.002841495 at pt 36 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24386 NET REACTION COORDINATE UP TO THIS POINT = 4.64012 # 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 0.707180 0.711401 -0.576499 2 6 0 0.707176 -0.711405 -0.576494 3 6 0 1.820391 -1.412415 -0.116390 4 6 0 2.910753 -0.698640 0.403035 5 6 0 2.910757 0.698629 0.403032 6 6 0 1.820398 1.412407 -0.116397 7 6 0 -0.672184 1.260938 -0.751232 8 6 0 -0.672188 -1.260939 -0.751220 9 1 0 1.823027 -2.500402 -0.105254 10 1 0 3.754169 -1.241964 0.827778 11 1 0 3.754175 1.241951 0.827773 12 1 0 1.823040 2.500394 -0.105267 13 1 0 -0.785862 2.298118 -0.408833 14 1 0 -0.785870 -2.298117 -0.408815 15 16 0 -1.624308 0.000003 0.176527 16 1 0 -0.992546 1.281584 -1.809872 17 1 0 -0.992553 -1.281592 -1.809860 18 8 0 -1.366086 0.000020 1.600394 19 8 0 -3.017303 -0.000007 -0.202585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422807 0.000000 3 C 2.441625 1.393685 0.000000 4 C 2.793464 2.411512 1.402913 0.000000 5 C 2.411513 2.793463 2.432119 1.397269 0.000000 6 C 1.393685 2.441624 2.824821 2.432119 1.402914 7 C 1.495047 2.413153 3.709820 4.243786 3.806045 8 C 2.413154 1.495046 2.576608 3.806042 4.243784 9 H 3.432618 2.160486 1.088048 2.165145 3.416916 10 H 3.882239 3.396710 2.158704 1.089476 2.158161 11 H 3.396710 3.882237 3.417107 2.158161 1.089476 12 H 2.160486 3.432618 3.912826 3.416916 2.165145 13 H 2.185168 3.363704 4.543802 4.827490 4.108830 14 H 3.363706 2.185168 2.768136 4.108826 4.827487 15 S 2.551269 2.551267 3.734525 4.594148 4.594148 16 H 2.176094 2.895217 4.247131 4.904486 4.524660 17 H 2.895219 2.176094 3.285972 4.524659 4.904486 18 O 3.089232 3.089236 3.885351 4.495903 4.495899 19 O 3.810208 3.810202 5.040398 5.999726 5.999730 6 7 8 9 10 6 C 0.000000 7 C 2.576611 0.000000 8 C 3.709820 2.521877 0.000000 9 H 3.912826 4.559719 2.860007 0.000000 10 H 3.417108 5.324508 4.699599 2.486669 0.000000 11 H 2.158704 4.699603 5.324506 4.313361 2.483916 12 H 1.088048 2.860011 4.559720 5.000797 4.313361 13 H 2.768140 1.098136 3.577295 5.470307 5.888402 14 H 4.543801 3.577296 1.098136 2.634276 4.822507 15 S 3.734527 1.832275 1.832272 4.267968 5.558294 16 H 3.285974 1.106245 2.772687 5.013640 5.988054 17 H 4.247133 2.772686 1.106245 3.509796 5.430476 18 O 3.885342 2.757091 2.757099 4.396793 5.325079 19 O 5.040406 2.718562 2.718549 5.448875 6.961102 11 12 13 14 15 11 H 0.000000 12 H 2.486669 0.000000 13 H 4.822512 2.634282 0.000000 14 H 5.888399 5.470308 4.596236 0.000000 15 S 5.558294 4.267971 2.515347 2.515346 0.000000 16 H 5.430478 3.509801 1.743265 3.849667 2.446907 17 H 5.988054 5.013643 3.849665 1.743264 2.446903 18 O 5.325073 4.396780 3.107234 3.107251 1.447092 19 O 6.961107 5.448890 3.209867 3.209850 1.443662 16 17 18 19 16 H 0.000000 17 H 2.563175 0.000000 18 O 3.662219 3.662224 0.000000 19 O 2.885393 2.885378 2.444842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368144 0.7425640 0.6797786 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1968874142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= -0.000083 0.000000 0.000669 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769246852901E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-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 -0.002999249 0.000300843 0.007185724 2 6 -0.002999065 -0.000301019 0.007185675 3 6 -0.000792645 -0.000572856 -0.000733926 4 6 0.000589087 0.000166578 -0.003630570 5 6 0.000588980 -0.000166491 -0.003630672 6 6 -0.000792892 0.000572783 -0.000733998 7 6 -0.003583421 0.001656035 0.009852655 8 6 -0.003583068 -0.001656304 0.009852533 9 1 0.000042533 -0.000045346 -0.000245667 10 1 0.000139674 0.000004859 -0.000493082 11 1 0.000139663 -0.000004841 -0.000493102 12 1 0.000042503 0.000045339 -0.000245678 13 1 -0.000363813 -0.000197557 0.001851684 14 1 -0.000363787 0.000197557 0.001851699 15 16 0.005792155 0.000000478 -0.014643447 16 1 0.000072403 0.001348456 0.000807060 17 1 0.000072426 -0.001348495 0.000807065 18 8 0.004802996 -0.000000397 -0.008386400 19 8 0.003195520 0.000000380 -0.006157554 ------------------------------------------------------------------- Cartesian Forces: Max 0.014643447 RMS 0.003697238 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 = 0.003448086 at pt 36 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24377 NET REACTION COORDINATE UP TO THIS POINT = 4.88388 # 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 0.702984 0.711778 -0.566297 2 6 0 0.702981 -0.711782 -0.566292 3 6 0 1.819335 -1.413192 -0.117191 4 6 0 2.911789 -0.698424 0.397588 5 6 0 2.911792 0.698413 0.397585 6 6 0 1.819341 1.413184 -0.117199 7 6 0 -0.676362 1.264258 -0.737805 8 6 0 -0.676366 -1.264260 -0.737794 9 1 0 1.823751 -2.501173 -0.109246 10 1 0 3.757076 -1.241831 0.818580 11 1 0 3.757082 1.241818 0.818575 12 1 0 1.823763 2.501166 -0.109259 13 1 0 -0.790486 2.296425 -0.377817 14 1 0 -0.790493 -2.296424 -0.377799 15 16 0 -1.622043 0.000004 0.169362 16 1 0 -0.991220 1.305016 -1.797648 17 1 0 -0.991227 -1.305025 -1.797635 18 8 0 -1.360962 0.000020 1.592029 19 8 0 -3.014401 -0.000007 -0.209765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423560 0.000000 3 C 2.442014 1.392807 0.000000 4 C 2.792232 2.409995 1.403334 0.000000 5 C 2.409995 2.792231 2.432556 1.396837 0.000000 6 C 1.392807 2.442013 2.826375 2.432557 1.403334 7 C 1.495743 2.415935 3.712466 4.244534 3.805803 8 C 2.415936 1.495742 2.576015 3.805801 4.244532 9 H 3.433376 2.160309 1.088020 2.165782 3.417319 10 H 3.880973 3.395043 2.158674 1.089512 2.157844 11 H 3.395044 3.880972 3.417543 2.157844 1.089512 12 H 2.160309 3.433375 3.914368 3.417319 2.165782 13 H 2.185654 3.363819 4.543164 4.824646 4.106306 14 H 3.363820 2.185654 2.767529 4.106302 4.824643 15 S 2.540387 2.540386 3.731261 4.592985 4.592985 16 H 2.176806 2.907582 4.255797 4.905743 4.518907 17 H 2.907583 2.176806 3.276408 4.518905 4.905743 18 O 3.069991 3.069996 3.877227 4.491204 4.491200 19 O 3.801671 3.801666 5.036930 5.998032 5.998035 6 7 8 9 10 6 C 0.000000 7 C 2.576018 0.000000 8 C 3.712465 2.528518 0.000000 9 H 3.914368 4.563346 2.859303 0.000000 10 H 3.417543 5.325242 4.698746 2.486876 0.000000 11 H 2.158674 4.698750 5.325239 4.313770 2.483649 12 H 1.088020 2.859307 4.563347 5.002339 4.313770 13 H 2.767532 1.099083 3.580654 5.470221 5.884806 14 H 4.543164 3.580655 1.099083 2.635965 4.819116 15 S 3.731262 1.820880 1.820878 4.266966 5.558647 16 H 3.276411 1.106374 2.797071 5.026116 5.989775 17 H 4.255799 2.797069 1.106374 3.493641 5.421712 18 O 3.877219 2.737719 2.737727 4.392346 5.323038 19 O 5.036938 2.709911 2.709899 5.447352 6.960785 11 12 13 14 15 11 H 0.000000 12 H 2.486876 0.000000 13 H 4.819120 2.635970 0.000000 14 H 5.884803 5.470221 4.592849 0.000000 15 S 5.558647 4.266968 2.502887 2.502886 0.000000 16 H 5.421714 3.493646 1.743302 3.876420 2.443383 17 H 5.989775 5.026119 3.876419 1.743302 2.443380 18 O 5.323032 4.392333 3.078833 3.078849 1.446425 19 O 6.960789 5.447366 3.201194 3.201177 1.443052 16 17 18 19 16 H 0.000000 17 H 2.610041 0.000000 18 O 3.650977 3.650982 0.000000 19 O 2.884045 2.884031 2.445469 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489315 0.7448843 0.6800146 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4479762709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000015 0.000000 0.000655 Rot= 1.000000 0.000000 -0.000111 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786673889352E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002540658 0.000234932 0.006340463 2 6 -0.002540513 -0.000235092 0.006340431 3 6 -0.000613221 -0.000439055 -0.000353977 4 6 0.000773501 0.000103212 -0.003575077 5 6 0.000773401 -0.000103121 -0.003575163 6 6 -0.000613449 0.000439001 -0.000354039 7 6 -0.002099359 0.002681269 0.007930944 8 6 -0.002099146 -0.002681442 0.007930927 9 1 0.000035280 -0.000032937 -0.000197662 10 1 0.000176377 0.000010823 -0.000526584 11 1 0.000176364 -0.000010803 -0.000526602 12 1 0.000035251 0.000032931 -0.000197672 13 1 -0.000167251 -0.000112077 0.001570711 14 1 -0.000167237 0.000112084 0.001570731 15 16 0.002445814 0.000000292 -0.010902915 16 1 0.000111902 0.001250974 0.000712231 17 1 0.000111915 -0.001251004 0.000712245 18 8 0.004191386 -0.000000362 -0.006452054 19 8 0.002009644 0.000000375 -0.006446939 ------------------------------------------------------------------- Cartesian Forces: Max 0.010902915 RMS 0.002991575 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 = 0.000000110 at pt 32 Maximum DWI gradient std dev = 0.004194925 at pt 36 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24383 NET REACTION COORDINATE UP TO THIS POINT = 5.12771 # 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 0.698881 0.712110 -0.555755 2 6 0 0.698878 -0.712114 -0.555750 3 6 0 1.818429 -1.413876 -0.117538 4 6 0 2.913398 -0.698256 0.391289 5 6 0 2.913401 0.698245 0.391285 6 6 0 1.818435 1.413868 -0.117546 7 6 0 -0.679180 1.269262 -0.724899 8 6 0 -0.679184 -1.269264 -0.724888 9 1 0 1.824448 -2.501841 -0.112806 10 1 0 3.761250 -1.241615 0.807232 11 1 0 3.761256 1.241602 0.807226 12 1 0 1.824460 2.501834 -0.112819 13 1 0 -0.792676 2.295883 -0.346749 14 1 0 -0.792683 -2.295882 -0.346731 15 16 0 -1.621218 0.000004 0.163059 16 1 0 -0.988990 1.330150 -1.785147 17 1 0 -0.988997 -1.330159 -1.785135 18 8 0 -1.355955 0.000019 1.584484 19 8 0 -3.012347 -0.000007 -0.218443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424224 0.000000 3 C 2.442383 1.392082 0.000000 4 C 2.791077 2.408563 1.403558 0.000000 5 C 2.408563 2.791075 2.432883 1.396501 0.000000 6 C 1.392082 2.442382 2.827743 2.432884 1.403558 7 C 1.496021 2.419402 3.715664 4.245423 3.805071 8 C 2.419402 1.496020 2.574462 3.805068 4.245421 9 H 3.434034 2.160146 1.087993 2.166298 3.417672 10 H 3.879804 3.393555 2.158571 1.089542 2.157526 11 H 3.393555 3.879803 3.417796 2.157525 1.089542 12 H 2.160146 3.434033 3.915717 3.417672 2.166298 13 H 2.185581 3.363995 4.542325 4.821261 4.102701 14 H 3.363996 2.185581 2.765568 4.102697 4.821258 15 S 2.531135 2.531135 3.729471 4.593735 4.593734 16 H 2.177680 2.920815 4.265231 4.907132 4.512740 17 H 2.920816 2.177680 3.266424 4.512739 4.907131 18 O 3.051237 3.051242 3.869456 4.487615 4.487611 19 O 3.793956 3.793951 5.034442 5.997815 5.997818 6 7 8 9 10 6 C 0.000000 7 C 2.574464 0.000000 8 C 3.715664 2.538526 0.000000 9 H 3.915717 4.567716 2.856933 0.000000 10 H 3.417797 5.326288 4.697404 2.487136 0.000000 11 H 2.158571 4.697408 5.326286 4.314053 2.483217 12 H 1.087993 2.856937 4.567717 5.003675 4.314053 13 H 2.765572 1.099923 3.586940 5.470122 5.880800 14 H 4.542324 3.586941 1.099923 2.635624 4.814709 15 S 3.729472 1.812987 1.812986 4.267077 5.561253 16 H 3.266426 1.106262 2.824373 5.039476 5.991593 17 H 4.265233 2.824372 1.106262 3.476348 5.412306 18 O 3.869448 2.720709 2.720717 4.388060 5.322741 19 O 5.034449 2.703925 2.703914 5.446552 6.962415 11 12 13 14 15 11 H 0.000000 12 H 2.487135 0.000000 13 H 4.814713 2.635629 0.000000 14 H 5.880797 5.470121 4.591765 0.000000 15 S 5.561253 4.267078 2.493481 2.493481 0.000000 16 H 5.412308 3.476353 1.743608 3.905853 2.442234 17 H 5.991593 5.039479 3.905852 1.743607 2.442232 18 O 5.322735 4.388047 3.052529 3.052545 1.445964 19 O 6.962419 5.446565 3.196015 3.195999 1.442493 16 17 18 19 16 H 0.000000 17 H 2.660309 0.000000 18 O 3.641199 3.641204 0.000000 19 O 2.884068 2.884055 2.448302 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591247 0.7468122 0.6798691 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6395523785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000113 0.000000 0.000627 Rot= 1.000000 0.000000 -0.000120 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801401616819E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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 -0.002044064 0.000176417 0.005487509 2 6 -0.002043959 -0.000176554 0.005487509 3 6 -0.000409346 -0.000307732 -0.000059184 4 6 0.001010989 0.000064697 -0.003473279 5 6 0.001010900 -0.000064599 -0.003473349 6 6 -0.000409543 0.000307697 -0.000059235 7 6 -0.001182177 0.002928436 0.006502137 8 6 -0.001182071 -0.002928553 0.006502197 9 1 0.000027881 -0.000021715 -0.000138415 10 1 0.000203869 0.000012966 -0.000540064 11 1 0.000203856 -0.000012948 -0.000540077 12 1 0.000027855 0.000021712 -0.000138424 13 1 -0.000049010 -0.000075176 0.001313295 14 1 -0.000049003 0.000075184 0.001313315 15 16 0.000222056 0.000000152 -0.008122512 16 1 0.000136821 0.001106932 0.000629079 17 1 0.000136829 -0.001106953 0.000629095 18 8 0.003253582 -0.000000332 -0.004873202 19 8 0.001134535 0.000000370 -0.006446396 ------------------------------------------------------------------- Cartesian Forces: Max 0.008122512 RMS 0.002479790 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 = 0.005016253 at pt 36 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 5.37169 # 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 0.695096 0.712388 -0.545119 2 6 0 0.695093 -0.712393 -0.545114 3 6 0 1.817801 -1.414423 -0.117425 4 6 0 2.915800 -0.698119 0.384142 5 6 0 2.915802 0.698109 0.384138 6 6 0 1.817807 1.414415 -0.117433 7 6 0 -0.681006 1.275075 -0.712351 8 6 0 -0.681010 -1.275076 -0.712339 9 1 0 1.825100 -2.502368 -0.115474 10 1 0 3.766778 -1.241375 0.793847 11 1 0 3.766783 1.241363 0.793841 12 1 0 1.825112 2.502359 -0.115488 13 1 0 -0.793144 2.295852 -0.316251 14 1 0 -0.793151 -2.295851 -0.316232 15 16 0 -1.621629 0.000004 0.157542 16 1 0 -0.985988 1.355697 -1.772422 17 1 0 -0.985994 -1.355706 -1.772409 18 8 0 -1.351751 0.000019 1.577842 19 8 0 -3.011068 -0.000006 -0.228430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424781 0.000000 3 C 2.442686 1.391488 0.000000 4 C 2.790086 2.407334 1.403660 0.000000 5 C 2.407335 2.790085 2.433098 1.396228 0.000000 6 C 1.391488 2.442685 2.828839 2.433099 1.403660 7 C 1.496074 2.423148 3.719055 4.246505 3.804235 8 C 2.423148 1.496074 2.572430 3.804233 4.246502 9 H 3.434554 2.159980 1.087970 2.166692 3.417937 10 H 3.878821 3.392327 2.158442 1.089564 2.157225 11 H 3.392328 3.878819 3.417914 2.157225 1.089564 12 H 2.159980 3.434553 3.916790 3.417937 2.166692 13 H 2.185085 3.364040 4.541224 4.817746 4.098733 14 H 3.364041 2.185085 2.762880 4.098729 4.817743 15 S 2.523577 2.523576 3.729061 4.596410 4.596410 16 H 2.178569 2.934164 4.274788 4.908450 4.506345 17 H 2.934165 2.178569 3.256331 4.506343 4.908449 18 O 3.033811 3.033816 3.862724 4.486012 4.486008 19 O 3.787274 3.787270 5.032979 5.999197 5.999200 6 7 8 9 10 6 C 0.000000 7 C 2.572433 0.000000 8 C 3.719054 2.550151 0.000000 9 H 3.916790 4.572297 2.853608 0.000000 10 H 3.417915 5.327657 4.696014 2.487384 0.000000 11 H 2.158442 4.696017 5.327655 4.314221 2.482739 12 H 1.087970 2.853612 4.572297 5.004727 4.314222 13 H 2.762884 1.100662 3.594578 5.469774 5.876835 14 H 4.541222 3.594579 1.100662 2.634044 4.810108 15 S 3.729061 1.807565 1.807564 4.268061 5.566043 16 H 3.256333 1.106013 2.852675 5.052955 5.993272 17 H 4.274790 2.852674 1.106014 3.458687 5.402554 18 O 3.862716 2.705669 2.705677 4.384249 5.324945 19 O 5.032986 2.699852 2.699841 5.446384 6.966006 11 12 13 14 15 11 H 0.000000 12 H 2.487383 0.000000 13 H 4.810112 2.634049 0.000000 14 H 5.876831 5.469773 4.591704 0.000000 15 S 5.566043 4.268062 2.486320 2.486320 0.000000 16 H 5.402556 3.458692 1.743994 3.935921 2.442684 17 H 5.993272 5.052957 3.935920 1.743993 2.442681 18 O 5.324939 4.384236 3.028280 3.028295 1.445713 19 O 6.966010 5.446395 3.193410 3.193395 1.442052 16 17 18 19 16 H 0.000000 17 H 2.711403 0.000000 18 O 3.632618 3.632623 0.000000 19 O 2.884925 2.884912 2.452744 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680471 0.7482640 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 344.7787907960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000194 0.000000 0.000597 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.813962133358E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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 -0.001565782 0.000130387 0.004698120 2 6 -0.001565713 -0.000130506 0.004698139 3 6 -0.000196812 -0.000192908 0.000147818 4 6 0.001255007 0.000041667 -0.003347467 5 6 0.001254933 -0.000041568 -0.003347515 6 6 -0.000196974 0.000192892 0.000147768 7 6 -0.000656709 0.002692827 0.005438541 8 6 -0.000656666 -0.002692912 0.005438635 9 1 0.000022570 -0.000012940 -0.000078680 10 1 0.000221242 0.000012737 -0.000536886 11 1 0.000221232 -0.000012720 -0.000536896 12 1 0.000022545 0.000012938 -0.000078687 13 1 0.000008293 -0.000066988 0.001087725 14 1 0.000008296 0.000066995 0.001087745 15 16 -0.001120770 0.000000069 -0.006084676 16 1 0.000144671 0.000937900 0.000556346 17 1 0.000144674 -0.000937918 0.000556364 18 8 0.002097036 -0.000000311 -0.003625081 19 8 0.000558926 0.000000359 -0.006221314 ------------------------------------------------------------------- Cartesian Forces: Max 0.006221314 RMS 0.002092945 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 = 0.005770286 at pt 36 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 5.61573 # 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 0.691787 0.712617 -0.534512 2 6 0 0.691784 -0.712622 -0.534507 3 6 0 1.817575 -1.414817 -0.116893 4 6 0 2.919165 -0.698002 0.376123 5 6 0 2.919168 0.697992 0.376119 6 6 0 1.817581 1.414809 -0.116901 7 6 0 -0.682158 1.280978 -0.700003 8 6 0 -0.682162 -1.280980 -0.699991 9 1 0 1.825749 -2.502742 -0.116966 10 1 0 3.773694 -1.241160 0.778544 11 1 0 3.773699 1.241149 0.778538 12 1 0 1.825760 2.502734 -0.116980 13 1 0 -0.792618 2.295818 -0.286727 14 1 0 -0.792625 -2.295816 -0.286707 15 16 0 -1.623043 0.000004 0.152720 16 1 0 -0.982421 1.380546 -1.759499 17 1 0 -0.982427 -1.380556 -1.759485 18 8 0 -1.349075 0.000018 1.572136 19 8 0 -3.010403 -0.000005 -0.239528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425239 0.000000 3 C 2.442905 1.391001 0.000000 4 C 2.789322 2.406385 1.403705 0.000000 5 C 2.406385 2.789321 2.433214 1.395994 0.000000 6 C 1.391002 2.442903 2.829627 2.433215 1.403706 7 C 1.496044 2.426839 3.722365 4.247816 3.803612 8 C 2.426839 1.496043 2.570331 3.803609 4.247814 9 H 3.434931 2.159803 1.087956 2.166975 3.418099 10 H 3.878081 3.391404 2.158325 1.089579 2.156959 11 H 3.391405 3.878080 3.417948 2.156959 1.089579 12 H 2.159803 3.434930 3.917560 3.418099 2.166975 13 H 2.184349 3.363860 4.539908 4.814526 4.095091 14 H 3.363860 2.184349 2.760098 4.095087 4.814523 15 S 2.517646 2.517646 3.729915 4.600954 4.600953 16 H 2.179379 2.947019 4.283945 4.909543 4.499904 17 H 2.947020 2.179379 3.246428 4.499903 4.909543 18 O 3.018423 3.018428 3.857752 4.487266 4.487262 19 O 3.781673 3.781670 5.032505 6.002167 6.002169 6 7 8 9 10 6 C 0.000000 7 C 2.570334 0.000000 8 C 3.722364 2.561959 0.000000 9 H 3.917560 4.576688 2.849954 0.000000 10 H 3.417949 5.329344 4.694923 2.487573 0.000000 11 H 2.158325 4.694926 5.329341 4.314297 2.482309 12 H 1.087956 2.849957 4.576688 5.005477 4.314297 13 H 2.760101 1.101316 3.602287 5.469081 5.873349 14 H 4.539907 3.602288 1.101316 2.632017 4.806072 15 S 3.729915 1.803689 1.803689 4.269735 5.572873 16 H 3.246431 1.105714 2.880353 5.065931 5.994634 17 H 4.283946 2.880352 1.105714 3.441370 5.392747 18 O 3.857744 2.692257 2.692265 4.381368 5.330392 19 O 5.032511 2.696976 2.696966 5.446750 6.971435 11 12 13 14 15 11 H 0.000000 12 H 2.487572 0.000000 13 H 4.806076 2.632021 0.000000 14 H 5.873345 5.469080 4.591634 0.000000 15 S 5.572872 4.269735 2.480621 2.480621 0.000000 16 H 5.392748 3.441374 1.744364 3.964943 2.443946 17 H 5.994633 5.065933 3.964942 1.744363 2.443944 18 O 5.330386 4.381356 3.005946 3.005959 1.445614 19 O 6.971439 5.446760 3.192429 3.192415 1.441744 16 17 18 19 16 H 0.000000 17 H 2.761102 0.000000 18 O 3.624925 3.624930 0.000000 19 O 2.885990 2.885979 2.458076 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763031 0.7491851 0.6784560 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8736670712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000256 0.000000 0.000566 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824726314311E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-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 -0.001139443 0.000096909 0.004013115 2 6 -0.001139396 -0.000097011 0.004013146 3 6 0.000007981 -0.000101520 0.000275203 4 6 0.001466064 0.000027538 -0.003212815 5 6 0.001466005 -0.000027440 -0.003212852 6 6 0.000007853 0.000101518 0.000275156 7 6 -0.000354860 0.002247731 0.004611528 8 6 -0.000354852 -0.002247807 0.004611637 9 1 0.000020898 -0.000006602 -0.000027915 10 1 0.000229425 0.000011565 -0.000522765 11 1 0.000229415 -0.000011550 -0.000522772 12 1 0.000020878 0.000006602 -0.000027923 13 1 0.000029475 -0.000069487 0.000893963 14 1 0.000029476 0.000069493 0.000893982 15 16 -0.001865004 0.000000022 -0.004559319 16 1 0.000141023 0.000766612 0.000489952 17 1 0.000141024 -0.000766627 0.000489970 18 8 0.000846284 -0.000000289 -0.002624242 19 8 0.000217755 0.000000343 -0.005857048 ------------------------------------------------------------------- Cartesian Forces: Max 0.005857048 RMS 0.001791859 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 = 0.006346414 at pt 36 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 5.85977 # 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 0.689063 0.712802 -0.524002 2 6 0 0.689061 -0.712808 -0.523997 3 6 0 1.817856 -1.415060 -0.116022 4 6 0 2.923583 -0.697896 0.367226 5 6 0 2.923585 0.697886 0.367222 6 6 0 1.817862 1.415052 -0.116030 7 6 0 -0.682821 1.286491 -0.687823 8 6 0 -0.682825 -1.286494 -0.687811 9 1 0 1.826498 -2.502976 -0.117228 10 1 0 3.781962 -1.240997 0.761472 11 1 0 3.781967 1.240986 0.761465 12 1 0 1.826508 2.502968 -0.117242 13 1 0 -0.791614 2.295497 -0.258594 14 1 0 -0.791621 -2.295496 -0.258574 15 16 0 -1.625248 0.000004 0.148559 16 1 0 -0.978456 1.403793 -1.746500 17 1 0 -0.978463 -1.403804 -1.746486 18 8 0 -1.348627 0.000018 1.567451 19 8 0 -3.010175 -0.000005 -0.251527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425610 0.000000 3 C 2.443035 1.390605 0.000000 4 C 2.788805 2.405741 1.403739 0.000000 5 C 2.405741 2.788804 2.433250 1.395783 0.000000 6 C 1.390605 2.443034 2.830112 2.433250 1.403739 7 C 1.496003 2.430246 3.725416 4.249362 3.803386 8 C 2.430246 1.496002 2.568439 3.803384 4.249359 9 H 3.435179 2.159613 1.087951 2.167165 3.418159 10 H 3.877602 3.390790 2.158241 1.089589 2.156737 11 H 3.390790 3.877601 3.417937 2.156737 1.089589 12 H 2.159613 3.435178 3.918038 3.418159 2.167165 13 H 2.183522 3.363441 4.538491 4.811938 4.092275 14 H 3.363441 2.183522 2.757691 4.092272 4.811934 15 S 2.513255 2.513256 3.731940 4.607248 4.607248 16 H 2.180044 2.958906 4.292290 4.910279 4.493557 17 H 2.958907 2.180044 3.236965 4.493556 4.910279 18 O 3.005731 3.005736 3.855275 4.492149 4.492145 19 O 3.777128 3.777125 5.032954 6.006612 6.006613 6 7 8 9 10 6 C 0.000000 7 C 2.568441 0.000000 8 C 3.725415 2.572985 0.000000 9 H 3.918038 4.580647 2.846418 0.000000 10 H 3.417938 5.331318 4.694339 2.487679 0.000000 11 H 2.158241 4.694341 5.331315 4.314303 2.481983 12 H 1.087951 2.846421 4.580646 5.005944 4.314303 13 H 2.757693 1.101892 3.609255 5.468074 5.870684 14 H 4.538489 3.609255 1.101892 2.630128 4.803137 15 S 3.731939 1.800764 1.800764 4.272013 5.581547 16 H 3.236966 1.105421 2.906177 5.077907 5.995534 17 H 4.292291 2.906176 1.105421 3.424977 5.383122 18 O 3.855267 2.680406 2.680413 4.380016 5.339725 19 O 5.032959 2.694810 2.694801 5.447596 6.978492 11 12 13 14 15 11 H 0.000000 12 H 2.487678 0.000000 13 H 4.803140 2.630131 0.000000 14 H 5.870680 5.468073 4.590993 0.000000 15 S 5.581546 4.272013 2.475885 2.475885 0.000000 16 H 5.383124 3.424981 1.744680 3.991687 2.445447 17 H 5.995533 5.077909 3.991687 1.744680 2.445445 18 O 5.339720 4.380004 2.985621 2.985633 1.445606 19 O 6.978495 5.447605 3.192395 3.192383 1.441559 16 17 18 19 16 H 0.000000 17 H 2.807597 0.000000 18 O 3.617995 3.618000 0.000000 19 O 2.886776 2.886765 2.463620 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842263 0.7495378 0.6772146 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9289129802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000305 0.000000 0.000527 Rot= 1.000000 0.000000 -0.000138 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834021851105E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-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 -0.000780540 0.000072880 0.003447175 2 6 -0.000780513 -0.000072963 0.003447222 3 6 0.000192421 -0.000035225 0.000335389 4 6 0.001620225 0.000018050 -0.003077081 5 6 0.001620180 -0.000017959 -0.003077106 6 6 0.000192318 0.000035230 0.000335342 7 6 -0.000165270 0.001769614 0.003943415 8 6 -0.000165278 -0.001769685 0.003943521 9 1 0.000023132 -0.000002154 0.000008448 10 1 0.000230082 0.000010403 -0.000502874 11 1 0.000230074 -0.000010390 -0.000502879 12 1 0.000023115 0.000002155 0.000008441 13 1 0.000033871 -0.000071382 0.000730651 14 1 0.000033871 0.000071388 0.000730669 15 16 -0.002233076 -0.000000004 -0.003386021 16 1 0.000132131 0.000609809 0.000427319 17 1 0.000132132 -0.000609825 0.000427335 18 8 -0.000379472 -0.000000267 -0.001805675 19 8 0.000040598 0.000000324 -0.005433291 ------------------------------------------------------------------- Cartesian Forces: Max 0.005433291 RMS 0.001562276 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 = 0.006618322 at pt 36 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.10374 # 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 0.686993 0.712948 -0.513660 2 6 0 0.686990 -0.712954 -0.513655 3 6 0 1.818713 -1.415172 -0.114932 4 6 0 2.929012 -0.697799 0.357525 5 6 0 2.929015 0.697789 0.357521 6 6 0 1.818719 1.415164 -0.114941 7 6 0 -0.683073 1.291334 -0.675908 8 6 0 -0.683076 -1.291336 -0.675895 9 1 0 1.827480 -2.503090 -0.116439 10 1 0 3.791424 -1.240893 0.742893 11 1 0 3.791428 1.240882 0.742886 12 1 0 1.827490 2.503082 -0.116454 13 1 0 -0.790417 2.294818 -0.232331 14 1 0 -0.790423 -2.294816 -0.232310 15 16 0 -1.628050 0.000004 0.145071 16 1 0 -0.974207 1.424744 -1.733663 17 1 0 -0.974213 -1.424755 -1.733649 18 8 0 -1.350942 0.000017 1.563905 19 8 0 -3.010210 -0.000004 -0.264170 --------------------------------------------------------------------- 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 2.788517 2.405379 1.403782 0.000000 5 C 2.405379 2.788515 2.433225 1.395588 0.000000 6 C 1.390283 2.443085 2.830336 2.433226 1.403782 7 C 1.495972 2.433221 3.728109 4.251093 3.803609 8 C 2.433221 1.495972 2.566898 3.803607 4.251091 9 H 3.435317 2.159418 1.087955 2.167278 3.418135 10 H 3.877360 3.390449 2.158199 1.089593 2.156560 11 H 3.390449 3.877358 3.417906 2.156559 1.089593 12 H 2.159418 3.435316 3.918264 3.418135 2.167278 13 H 2.182704 3.362821 4.537110 4.810180 4.090550 14 H 3.362820 2.182703 2.755929 4.090547 4.810177 15 S 2.510306 2.510307 3.735037 4.615071 4.615071 16 H 2.180515 2.969469 4.299514 4.910537 4.487388 17 H 2.969470 2.180515 3.228123 4.487387 4.910537 18 O 2.996285 2.996289 3.855901 4.501145 4.501142 19 O 3.773573 3.773570 5.034231 6.012303 6.012305 6 7 8 9 10 6 C 0.000000 7 C 2.566900 0.000000 8 C 3.728108 2.582670 0.000000 9 H 3.918264 4.584052 2.843278 0.000000 10 H 3.417906 5.333506 4.694322 2.487704 0.000000 11 H 2.158199 4.694324 5.333504 4.314263 2.481775 12 H 1.087955 2.843281 4.584052 5.006173 4.314263 13 H 2.755931 1.102390 3.615075 5.466876 5.869036 14 H 4.537108 3.615076 1.102390 2.628730 4.801573 15 S 3.735037 1.798477 1.798477 4.274875 5.591773 16 H 3.228124 1.105171 2.929287 5.088492 5.995848 17 H 4.299515 2.929286 1.105172 3.409935 5.373859 18 O 3.855893 2.670264 2.670270 4.380807 5.353303 19 O 5.034235 2.693075 2.693067 5.448900 6.986860 11 12 13 14 15 11 H 0.000000 12 H 2.487704 0.000000 13 H 4.801576 2.628733 0.000000 14 H 5.869032 5.466875 4.589633 0.000000 15 S 5.591772 4.274875 2.471888 2.471888 0.000000 16 H 5.373861 3.409939 1.744937 4.015341 2.446842 17 H 5.995848 5.088494 4.015340 1.744936 2.446840 18 O 5.353297 4.380795 2.967619 2.967630 1.445641 19 O 6.986863 5.448908 3.192914 3.192903 1.441473 16 17 18 19 16 H 0.000000 17 H 2.849499 0.000000 18 O 3.611887 3.611891 0.000000 19 O 2.886975 2.886965 2.468811 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3918818 0.7493131 0.6756519 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9470019096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000346 0.000000 0.000475 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842174859059E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-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 -0.000492642 0.000054959 0.002996865 2 6 -0.000492630 -0.000055027 0.002996905 3 6 0.000348422 0.000008090 0.000342816 4 6 0.001710786 0.000010905 -0.002943773 5 6 0.001710748 -0.000010824 -0.002943792 6 6 0.000348345 -0.000008079 0.000342763 7 6 -0.000031716 0.001345499 0.003402289 8 6 -0.000031728 -0.001345565 0.003402387 9 1 0.000028310 0.000000916 0.000029600 10 1 0.000225180 0.000009592 -0.000480570 11 1 0.000225174 -0.000009581 -0.000480573 12 1 0.000028296 -0.000000915 0.000029591 13 1 0.000032379 -0.000068472 0.000597393 14 1 0.000032379 0.000068477 0.000597410 15 16 -0.002376323 -0.000000016 -0.002472585 16 1 0.000121888 0.000477041 0.000368895 17 1 0.000121888 -0.000477056 0.000368910 18 8 -0.001479817 -0.000000242 -0.001141115 19 8 -0.000028940 0.000000299 -0.005013417 ------------------------------------------------------------------- Cartesian Forces: Max 0.005013417 RMS 0.001397548 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 = 0.006472070 at pt 47 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24394 NET REACTION COORDINATE UP TO THIS POINT = 6.34769 # 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 0.685587 0.713057 -0.503575 2 6 0 0.685584 -0.713063 -0.503569 3 6 0 1.820157 -1.415184 -0.113770 4 6 0 2.935281 -0.697710 0.347199 5 6 0 2.935283 0.697700 0.347195 6 6 0 1.820162 1.415176 -0.113778 7 6 0 -0.682946 1.295389 -0.664396 8 6 0 -0.682950 -1.295392 -0.664383 9 1 0 1.828812 -2.503115 -0.114952 10 1 0 3.801784 -1.240841 0.723224 11 1 0 3.801788 1.240831 0.723217 12 1 0 1.828821 2.503107 -0.114967 13 1 0 -0.789152 2.293837 -0.208316 14 1 0 -0.789159 -2.293836 -0.208294 15 16 0 -1.631262 0.000004 0.142269 16 1 0 -0.969768 1.442998 -1.721246 17 1 0 -0.969774 -1.443010 -1.721232 18 8 0 -1.356225 0.000017 1.561554 19 8 0 -3.010351 -0.000003 -0.277175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426120 0.000000 3 C 2.443074 1.390026 0.000000 4 C 2.788405 2.405239 1.403838 0.000000 5 C 2.405239 2.788404 2.433161 1.395410 0.000000 6 C 1.390027 2.443073 2.830361 2.433162 1.403838 7 C 1.495946 2.435697 3.730405 4.252920 3.804225 8 C 2.435697 1.495946 2.565749 3.804223 4.252918 9 H 3.435368 2.159231 1.087966 2.167336 3.418052 10 H 3.877298 3.390320 2.158193 1.089594 2.156424 11 H 3.390320 3.877296 3.417868 2.156424 1.089594 12 H 2.159231 3.435367 3.918301 3.418052 2.167336 13 H 2.181948 3.362063 4.535887 4.809298 4.089946 14 H 3.362063 2.181948 2.754903 4.089943 4.809295 15 S 2.508654 2.508655 3.739065 4.624080 4.624079 16 H 2.180765 2.978511 4.305446 4.910244 4.481444 17 H 2.978512 2.180765 3.220004 4.481443 4.910244 18 O 2.990348 2.990352 3.859910 4.514255 4.514252 19 O 3.770897 3.770895 5.036194 6.018901 6.018902 6 7 8 9 10 6 C 0.000000 7 C 2.565751 0.000000 8 C 3.730404 2.590781 0.000000 9 H 3.918301 4.586878 2.840672 0.000000 10 H 3.417869 5.335799 4.694813 2.487668 0.000000 11 H 2.158193 4.694814 5.335797 4.314197 2.481672 12 H 1.087966 2.840674 4.586877 5.006222 4.314197 13 H 2.754905 1.102809 3.619647 5.465638 5.868425 14 H 4.535885 3.619647 1.102809 2.627980 4.801383 15 S 3.739064 1.796673 1.796673 4.278303 5.603141 16 H 3.220006 1.104983 2.949238 5.097454 5.995509 17 H 4.305447 2.949237 1.104983 3.396475 5.365072 18 O 3.859903 2.661982 2.661988 4.384153 5.370994 19 O 5.036198 2.691615 2.691609 5.450631 6.996117 11 12 13 14 15 11 H 0.000000 12 H 2.487668 0.000000 13 H 4.801385 2.627982 0.000000 14 H 5.868421 5.465637 4.587673 0.000000 15 S 5.603140 4.278302 2.468548 2.468549 0.000000 16 H 5.365073 3.396478 1.745139 4.035539 2.447958 17 H 5.995509 5.097456 4.035538 1.745139 2.447956 18 O 5.370989 4.384142 2.952224 2.952234 1.445689 19 O 6.996119 5.450638 3.193771 3.193761 1.441464 16 17 18 19 16 H 0.000000 17 H 2.886008 0.000000 18 O 3.606706 3.606710 0.000000 19 O 2.886446 2.886437 2.473269 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3991835 0.7485507 0.6738235 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9309190403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000377 0.000000 0.000410 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849493905405E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-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 -0.000271749 0.000040970 0.002647257 2 6 -0.000271740 -0.000041026 0.002647300 3 6 0.000472148 0.000033160 0.000313427 4 6 0.001744861 0.000005225 -0.002815034 5 6 0.001744832 -0.000005154 -0.002815052 6 6 0.000472089 -0.000033147 0.000313373 7 6 0.000067902 0.001005281 0.002976405 8 6 0.000067885 -0.001005343 0.002976488 9 1 0.000034849 0.000002908 0.000038194 10 1 0.000216815 0.000009057 -0.000457599 11 1 0.000216811 -0.000009048 -0.000457601 12 1 0.000034838 -0.000002907 0.000038185 13 1 0.000029794 -0.000061589 0.000493290 14 1 0.000029794 0.000061594 0.000493306 15 16 -0.002392979 -0.000000018 -0.001766441 16 1 0.000112032 0.000371688 0.000317297 17 1 0.000112034 -0.000371702 0.000317311 18 8 -0.002388131 -0.000000218 -0.000621180 19 8 -0.000032083 0.000000269 -0.004638925 ------------------------------------------------------------------- Cartesian Forces: Max 0.004638925 RMS 0.001287403 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 = 0.005934966 at pt 47 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 6.59165 # 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 0.684794 0.713131 -0.493824 2 6 0 0.684792 -0.713137 -0.493818 3 6 0 1.822133 -1.415132 -0.112671 4 6 0 2.942132 -0.697631 0.336480 5 6 0 2.942135 0.697622 0.336476 6 6 0 1.822138 1.415124 -0.112680 7 6 0 -0.682482 1.298673 -0.653376 8 6 0 -0.682485 -1.298676 -0.653363 9 1 0 1.830548 -2.503079 -0.113159 10 1 0 3.812674 -1.240827 0.702955 11 1 0 3.812677 1.240817 0.702948 12 1 0 1.830557 2.503071 -0.113174 13 1 0 -0.787861 2.292658 -0.186639 14 1 0 -0.787867 -2.292657 -0.186616 15 16 0 -1.634713 0.000004 0.140124 16 1 0 -0.965233 1.458536 -1.709416 17 1 0 -0.965239 -1.458549 -1.709401 18 8 0 -1.364291 0.000016 1.560337 19 8 0 -3.010465 -0.000002 -0.290296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426268 0.000000 3 C 2.443014 1.389826 0.000000 4 C 2.788410 2.405249 1.403903 0.000000 5 C 2.405250 2.788409 2.433077 1.395253 0.000000 6 C 1.389826 2.443014 2.830255 2.433077 1.403903 7 C 1.495914 2.437678 3.732317 4.254747 3.805117 8 C 2.437678 1.495913 2.564961 3.805115 4.254745 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 3.877351 3.417831 2.156323 1.089590 12 H 2.159063 3.435355 3.918212 3.417935 2.167357 13 H 2.181279 3.361230 4.534892 4.809192 4.090312 14 H 3.361230 2.181279 2.754563 4.090310 4.809190 15 S 2.508098 2.508098 3.743835 4.633872 4.633871 16 H 2.180798 2.986038 4.310101 4.909404 4.475733 17 H 2.986039 2.180798 3.212612 4.475732 4.909405 18 O 2.987785 2.987788 3.867156 4.530984 4.530981 19 O 3.768941 3.768939 5.038665 6.026022 6.026023 6 7 8 9 10 6 C 0.000000 7 C 2.564962 0.000000 8 C 3.732316 2.597349 0.000000 9 H 3.918212 4.589169 2.838617 0.000000 10 H 3.417831 5.338081 4.695679 2.487597 0.000000 11 H 2.158212 4.695680 5.338079 4.314119 2.481645 12 H 1.087980 2.838619 4.589168 5.006150 4.314119 13 H 2.754565 1.103157 3.623067 5.464482 5.868715 14 H 4.534890 3.623068 1.103157 2.627884 4.802359 15 S 3.743834 1.795252 1.795252 4.282244 5.615199 16 H 3.212613 1.104864 2.966043 5.104784 5.994538 17 H 4.310102 2.966043 1.104864 3.384591 5.356800 18 O 3.867149 2.655542 2.655547 4.390110 5.392194 19 O 5.038668 2.690333 2.690327 5.452722 7.005812 11 12 13 14 15 11 H 0.000000 12 H 2.487597 0.000000 13 H 4.802362 2.627885 0.000000 14 H 5.868711 5.464480 4.585315 0.000000 15 S 5.615198 4.282243 2.465806 2.465806 0.000000 16 H 5.356802 3.384595 1.745299 4.052385 2.448738 17 H 5.994538 5.104787 4.052385 1.745299 2.448737 18 O 5.392189 4.390100 2.939457 2.939466 1.445730 19 O 7.005814 5.452728 3.194841 3.194832 1.441510 16 17 18 19 16 H 0.000000 17 H 2.917085 0.000000 18 O 3.602473 3.602477 0.000000 19 O 2.885171 2.885163 2.476839 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060275 0.7473382 0.6718035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8856687222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000400 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856234933970E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-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 -0.000108876 0.000029924 0.002378222 2 6 -0.000108872 -0.000029969 0.002378261 3 6 0.000563688 0.000045787 0.000262785 4 6 0.001736553 0.000000946 -0.002692677 5 6 0.001736532 -0.000000888 -0.002692693 6 6 0.000563641 -0.000045774 0.000262728 7 6 0.000141523 0.000749322 0.002653755 8 6 0.000141509 -0.000749376 0.002653826 9 1 0.000041268 0.000004033 0.000038335 10 1 0.000206803 0.000008598 -0.000434922 11 1 0.000206799 -0.000008590 -0.000434924 12 1 0.000041260 -0.000004031 0.000038326 13 1 0.000027781 -0.000053548 0.000415394 14 1 0.000027781 0.000053552 0.000415406 15 16 -0.002344209 -0.000000019 -0.001229423 16 1 0.000103179 0.000292478 0.000275138 17 1 0.000103179 -0.000292490 0.000275150 18 8 -0.003081677 -0.000000192 -0.000234952 19 8 0.000002137 0.000000237 -0.004327737 ------------------------------------------------------------------- Cartesian Forces: Max 0.004327737 RMS 0.001216484 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 = 0.005225060 at pt 47 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 6.83570 # 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 0.684517 0.713174 -0.484444 2 6 0 0.684515 -0.713180 -0.484438 3 6 0 1.824546 -1.415041 -0.111735 4 6 0 2.949317 -0.697564 0.325582 5 6 0 2.949318 0.697555 0.325578 6 6 0 1.824551 1.415033 -0.111745 7 6 0 -0.681736 1.301291 -0.642841 8 6 0 -0.681740 -1.301294 -0.642827 9 1 0 1.832680 -2.503006 -0.111379 10 1 0 3.823759 -1.240839 0.682510 11 1 0 3.823763 1.240829 0.682503 12 1 0 1.832688 2.502998 -0.111395 13 1 0 -0.786544 2.291366 -0.167071 14 1 0 -0.786550 -2.291364 -0.167047 15 16 0 -1.638274 0.000004 0.138559 16 1 0 -0.960690 1.471679 -1.698186 17 1 0 -0.960697 -1.471692 -1.698171 18 8 0 -1.374689 0.000015 1.560081 19 8 0 -3.010457 -0.000002 -0.303374 --------------------------------------------------------------------- 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 2.405350 2.788483 2.432985 1.395118 0.000000 6 C 1.389672 2.442923 2.830074 2.432986 1.403969 7 C 1.495867 2.439226 3.733897 4.256502 3.806165 8 C 2.439226 1.495867 2.564463 3.806163 4.256500 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 3.417807 2.167356 13 H 2.180696 3.360362 4.534127 4.809684 4.091406 14 H 3.360361 2.180696 2.754783 4.091404 4.809681 15 S 2.508406 2.508406 3.749149 4.644089 4.644088 16 H 2.180644 2.992239 4.313644 4.908096 4.470242 17 H 2.992240 2.180644 3.205864 4.470241 4.908097 18 O 2.988144 2.988147 3.877172 4.550563 4.550560 19 O 3.767524 3.767522 5.041460 6.033331 6.033332 6 7 8 9 10 6 C 0.000000 7 C 2.564464 0.000000 8 C 3.733896 2.602585 0.000000 9 H 3.918047 4.591014 2.837050 0.000000 10 H 3.417796 5.340268 4.696775 2.487513 0.000000 11 H 2.158246 4.696777 5.340266 4.314042 2.481668 12 H 1.087995 2.837052 4.591014 5.006003 4.314042 13 H 2.754784 1.103445 3.625539 5.463463 5.869681 14 H 4.534125 3.625539 1.103445 2.628356 4.804197 15 S 3.749148 1.794129 1.794129 4.286612 5.627555 16 H 3.205866 1.104809 2.980097 5.110675 5.993032 17 H 4.313646 2.980097 1.104809 3.374088 5.349014 18 O 3.877165 2.650729 2.650734 4.398421 5.416060 19 O 5.041463 2.689153 2.689148 5.455077 7.015566 11 12 13 14 15 11 H 0.000000 12 H 2.487513 0.000000 13 H 4.804199 2.628358 0.000000 14 H 5.869677 5.463462 4.582730 0.000000 15 S 5.627554 4.286611 2.463573 2.463574 0.000000 16 H 5.349015 3.374091 1.745431 4.066351 2.449200 17 H 5.993032 5.110677 4.066350 1.745430 2.449199 18 O 5.416056 4.398411 2.929036 2.929044 1.445753 19 O 7.015567 5.455082 3.196050 3.196043 1.441594 16 17 18 19 16 H 0.000000 17 H 2.943372 0.000000 18 O 3.599096 3.599099 0.000000 19 O 2.883208 2.883201 2.479557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123679 0.7457857 0.6696646 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8176357431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000413 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000139 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862580253147E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-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 0.000007314 0.000021225 0.002169534 2 6 0.000007317 -0.000021262 0.002169569 3 6 0.000626559 0.000051132 0.000203759 4 6 0.001700102 -0.000002193 -0.002578162 5 6 0.001700086 0.000002241 -0.002578178 6 6 0.000626525 -0.000051121 0.000203701 7 6 0.000193866 0.000565125 0.002416716 8 6 0.000193853 -0.000565169 0.002416774 9 1 0.000046657 0.000004540 0.000033814 10 1 0.000196310 0.000008096 -0.000413202 11 1 0.000196308 -0.000008090 -0.000413204 12 1 0.000046651 -0.000004539 0.000033805 13 1 0.000026674 -0.000046559 0.000359012 14 1 0.000026674 0.000046562 0.000359023 15 16 -0.002265691 -0.000000018 -0.000828402 16 1 0.000095448 0.000235310 0.000243191 17 1 0.000095449 -0.000235319 0.000243200 18 8 -0.003575282 -0.000000168 0.000037814 19 8 0.000055177 0.000000206 -0.004078762 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078762 RMS 0.001169325 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 = 0.004584130 at pt 47 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24413 NET REACTION COORDINATE UP TO THIS POINT = 7.07983 # 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 0.684645 0.713190 -0.475429 2 6 0 0.684643 -0.713196 -0.475423 3 6 0 1.827292 -1.414930 -0.111012 4 6 0 2.956638 -0.697507 0.314651 5 6 0 2.956640 0.697499 0.314647 6 6 0 1.827297 1.414922 -0.111021 7 6 0 -0.680772 1.303386 -0.632707 8 6 0 -0.680776 -1.303389 -0.632694 9 1 0 1.835153 -2.502911 -0.109810 10 1 0 3.834803 -1.240865 0.662171 11 1 0 3.834806 1.240856 0.662164 12 1 0 1.835161 2.502903 -0.109826 13 1 0 -0.785188 2.290010 -0.149189 14 1 0 -0.785194 -2.290008 -0.149165 15 16 0 -1.641858 0.000004 0.137473 16 1 0 -0.956207 1.482919 -1.687459 17 1 0 -0.956213 -1.482932 -1.687443 18 8 0 -1.386894 0.000015 1.560569 19 8 0 -3.010271 -0.000001 -0.316348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426387 0.000000 3 C 2.442814 1.389559 0.000000 4 C 2.788592 2.405499 1.404032 0.000000 5 C 2.405499 2.788591 2.432893 1.395006 0.000000 6 C 1.389559 2.442813 2.829853 2.432893 1.404032 7 C 1.495805 2.440430 3.735210 4.258146 3.807275 8 C 2.440430 1.495804 2.564176 3.807274 4.258145 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 2.180184 3.359476 4.533552 4.810579 4.092983 14 H 3.359476 2.180184 2.755414 4.092981 4.810576 15 S 2.509363 2.509364 3.754836 4.654469 4.654469 16 H 2.180343 2.997389 4.316316 4.906430 4.464939 17 H 2.997390 2.180343 3.199635 4.464939 4.906431 18 O 2.990850 2.990853 3.889376 4.572211 4.572208 19 O 3.766478 3.766476 5.044424 6.040586 6.040587 6 7 8 9 10 6 C 0.000000 7 C 2.564177 0.000000 8 C 3.735209 2.606774 0.000000 9 H 3.917841 4.592515 2.835870 0.000000 10 H 3.417764 5.342315 4.697982 2.487431 0.000000 11 H 2.158288 4.697983 5.342314 4.313971 2.481721 12 H 1.088010 2.835872 4.592514 5.005814 4.313971 13 H 2.755415 1.103685 3.627285 5.462585 5.871090 14 H 4.533550 3.627285 1.103685 2.629277 4.806594 15 S 3.754835 1.793229 1.793228 4.291310 5.639936 16 H 3.199636 1.104807 2.991973 5.115419 5.991121 17 H 4.316317 2.991973 1.104807 3.364671 5.341640 18 O 3.889370 2.647233 2.647237 4.408672 5.441784 19 O 5.044426 2.688023 2.688018 5.457596 7.025117 11 12 13 14 15 11 H 0.000000 12 H 2.487430 0.000000 13 H 4.806596 2.629278 0.000000 14 H 5.871087 5.462583 4.580019 0.000000 15 S 5.639935 4.291309 2.461745 2.461745 0.000000 16 H 5.341641 3.364674 1.745542 4.078060 2.449394 17 H 5.991122 5.115421 4.078060 1.745542 2.449393 18 O 5.441780 4.408663 2.920514 2.920521 1.445756 19 O 7.025118 5.457600 3.197357 3.197350 1.441702 16 17 18 19 16 H 0.000000 17 H 2.965851 0.000000 18 O 3.596412 3.596415 0.000000 19 O 2.880656 2.880650 2.481566 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182212 0.7439976 0.6674649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7330981786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000418 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000136 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868643472578E-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 0.000088155 0.000014490 0.002004451 2 6 0.000088156 -0.000014519 0.002004482 3 6 0.000665910 0.000052791 0.000144919 4 6 0.001646594 -0.000004462 -0.002472151 5 6 0.001646584 0.000004500 -0.002472169 6 6 0.000665883 -0.000052780 0.000144862 7 6 0.000229424 0.000436518 0.002245291 8 6 0.000229413 -0.000436553 0.002245336 9 1 0.000050674 0.000004685 0.000027319 10 1 0.000185871 0.000007559 -0.000392895 11 1 0.000185869 -0.000007554 -0.000392897 12 1 0.000050669 -0.000004684 0.000027310 13 1 0.000026335 -0.000041432 0.000319082 14 1 0.000026334 0.000041434 0.000319090 15 16 -0.002175852 -0.000000015 -0.000533133 16 1 0.000088714 0.000195214 0.000220304 17 1 0.000088715 -0.000195222 0.000220312 18 8 -0.003903723 -0.000000146 0.000221489 19 8 0.000116273 0.000000175 -0.003881003 ------------------------------------------------------------------- Cartesian Forces: Max 0.003903723 RMS 0.001134511 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 = 0.004117328 at pt 71 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 7.32403 # 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 0.685079 0.713185 -0.466744 2 6 0 0.685076 -0.713191 -0.466738 3 6 0 1.830279 -1.414808 -0.110514 4 6 0 2.963968 -0.697461 0.303767 5 6 0 2.963970 0.697453 0.303763 6 6 0 1.830283 1.414801 -0.110523 7 6 0 -0.679645 1.305094 -0.622865 8 6 0 -0.679649 -1.305098 -0.622851 9 1 0 1.837901 -2.502804 -0.108544 10 1 0 3.845661 -1.240900 0.642080 11 1 0 3.845665 1.240891 0.642073 12 1 0 1.837909 2.502796 -0.108561 13 1 0 -0.783777 2.288612 -0.132535 14 1 0 -0.783783 -2.288610 -0.132511 15 16 0 -1.645420 0.000004 0.136765 16 1 0 -0.951823 1.492759 -1.677087 17 1 0 -0.951829 -1.492773 -1.677070 18 8 0 -1.400437 0.000014 1.561598 19 8 0 -3.009874 0.000000 -0.329211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426376 0.000000 3 C 2.442691 1.389479 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 1.389479 2.442691 2.829609 2.432803 1.404089 7 C 1.495727 2.441376 3.736320 4.259670 3.808385 8 C 2.441376 1.495727 2.564033 3.808384 4.259669 9 H 3.435097 2.158708 1.088024 2.167323 3.417553 10 H 3.877786 3.390760 2.158335 1.089571 2.156166 11 H 3.390760 3.877785 3.417734 2.156166 1.089571 12 H 2.158708 3.435096 3.917612 3.417553 2.167323 13 H 2.179725 3.358578 4.533111 4.811713 4.094844 14 H 3.358577 2.179725 2.756326 4.094842 4.811711 15 S 2.510792 2.510792 3.760761 4.664848 4.664847 16 H 2.179934 3.001767 4.318355 4.904515 4.459788 17 H 3.001768 2.179934 3.193792 4.459788 4.904516 18 O 2.995355 2.995358 3.903230 4.595284 4.595281 19 O 3.765664 3.765663 5.047434 6.047636 6.047637 6 7 8 9 10 6 C 0.000000 7 C 2.564033 0.000000 8 C 3.736320 2.610192 0.000000 9 H 3.917612 4.593762 2.834972 0.000000 10 H 3.417735 5.344209 4.699213 2.487356 0.000000 11 H 2.158335 4.699214 5.344208 4.313907 2.481792 12 H 1.088024 2.834973 4.593761 5.005599 4.313907 13 H 2.756327 1.103890 3.628498 5.461816 5.872749 14 H 4.533109 3.628499 1.103890 2.630529 4.809308 15 S 3.760760 1.792490 1.792490 4.296248 5.652182 16 H 3.193793 1.104845 3.002248 5.119317 5.988930 17 H 4.318357 3.002248 1.104846 3.356044 5.334587 18 O 3.903224 2.644740 2.644743 4.420441 5.468723 19 O 5.047436 2.686908 2.686904 5.460187 7.034316 11 12 13 14 15 11 H 0.000000 12 H 2.487356 0.000000 13 H 4.809310 2.630529 0.000000 14 H 5.872746 5.461814 4.577222 0.000000 15 S 5.652181 4.296246 2.460220 2.460220 0.000000 16 H 5.334588 3.356047 1.745640 4.088118 2.449378 17 H 5.988931 5.119319 4.088117 1.745640 2.449377 18 O 5.468718 4.420433 2.913423 2.913429 1.445741 19 O 7.034317 5.460190 3.198740 3.198735 1.441828 16 17 18 19 16 H 0.000000 17 H 2.985532 0.000000 18 O 3.594248 3.594250 0.000000 19 O 2.877616 2.877611 2.483032 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236387 0.7420576 0.6652444 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6372785109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000419 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874489006120E-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 0.000143281 0.000009356 0.001870545 2 6 0.000143281 -0.000009377 0.001870571 3 6 0.000687020 0.000052803 0.000090937 4 6 0.001583560 -0.000006131 -0.002374524 5 6 0.001583554 0.000006160 -0.002374545 6 6 0.000687001 -0.000052795 0.000090881 7 6 0.000252385 0.000348463 0.002121280 8 6 0.000252375 -0.000348488 0.002121314 9 1 0.000053334 0.000004654 0.000020446 10 1 0.000175689 0.000007034 -0.000374212 11 1 0.000175688 -0.000007031 -0.000374215 12 1 0.000053330 -0.000004653 0.000020438 13 1 0.000026504 -0.000038052 0.000291125 14 1 0.000026504 0.000038054 0.000291131 15 16 -0.002083237 -0.000000013 -0.000317775 16 1 0.000082783 0.000167620 0.000204445 17 1 0.000082784 -0.000167626 0.000204451 18 8 -0.004105535 -0.000000126 0.000338888 19 8 0.000179698 0.000000148 -0.003721181 ------------------------------------------------------------------- Cartesian Forces: Max 0.004105535 RMS 0.001105282 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 = 0.003814990 at pt 71 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 7.56828 # 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 0.685736 0.713163 -0.458342 2 6 0 0.685734 -0.713169 -0.458336 3 6 0 1.833431 -1.414680 -0.110232 4 6 0 2.971229 -0.697424 0.292964 5 6 0 2.971231 0.697415 0.292960 6 6 0 1.833436 1.414673 -0.110242 7 6 0 -0.678399 1.306531 -0.613206 8 6 0 -0.678403 -1.306535 -0.613192 9 1 0 1.840856 -2.502688 -0.107607 10 1 0 3.856262 -1.240941 0.622289 11 1 0 3.856265 1.240932 0.622282 12 1 0 1.840863 2.502681 -0.107624 13 1 0 -0.782298 2.287175 -0.116704 14 1 0 -0.782305 -2.287173 -0.116680 15 16 0 -1.648934 0.000004 0.136347 16 1 0 -0.947561 1.501631 -1.666924 17 1 0 -0.947567 -1.501646 -1.666908 18 8 0 -1.414949 0.000014 1.562998 19 8 0 -3.009250 0.000000 -0.341987 --------------------------------------------------------------------- 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 4.261075 3.809456 8 C 2.442137 1.495638 2.563977 3.809455 4.261074 9 H 3.434969 2.158633 1.088037 2.167298 3.417435 10 H 3.877953 3.390950 2.158382 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 2.179301 3.357662 4.532749 4.812964 4.096845 14 H 3.357661 2.179301 2.757419 4.096843 4.812961 15 S 2.512556 2.512556 3.766830 4.675130 4.675129 16 H 2.179452 3.005608 4.319963 4.902440 4.454754 17 H 3.005609 2.179452 3.188221 4.454754 4.902440 18 O 3.001212 3.001214 3.918294 4.619303 4.619300 19 O 3.764978 3.764977 5.050405 6.054394 6.054394 6 7 8 9 10 6 C 0.000000 7 C 2.563978 0.000000 8 C 3.737280 2.613066 0.000000 9 H 3.917369 4.594826 2.834266 0.000000 10 H 3.417706 5.345953 4.700415 2.487291 0.000000 11 H 2.158382 4.700416 5.345952 4.313851 2.481874 12 H 1.088037 2.834267 4.594826 5.005369 4.313851 13 H 2.757420 1.104070 3.629331 5.461118 5.874517 14 H 4.532747 3.629331 1.104070 2.632014 4.812169 15 S 3.766828 1.791865 1.791865 4.301351 5.664210 16 H 3.188223 1.104914 3.011411 5.122628 5.986561 17 H 4.319965 3.011411 1.104914 3.347956 5.327772 18 O 3.918289 2.642982 2.642985 4.433362 5.496414 19 O 5.050407 2.685786 2.685783 5.462775 7.043083 11 12 13 14 15 11 H 0.000000 12 H 2.487291 0.000000 13 H 4.812171 2.632015 0.000000 14 H 5.874515 5.461116 4.574348 0.000000 15 S 5.664209 4.301349 2.458912 2.458912 0.000000 16 H 5.327773 3.347959 1.745730 4.097024 2.449203 17 H 5.986562 5.122630 4.097024 1.745730 2.449203 18 O 5.496410 4.433354 2.907362 2.907367 1.445712 19 O 7.043083 5.462777 3.200193 3.200189 1.441964 16 17 18 19 16 H 0.000000 17 H 3.003277 0.000000 18 O 3.592451 3.592453 0.000000 19 O 2.874181 2.874177 2.484103 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286810 0.7400274 0.6630287 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5341278951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000416 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000131 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880151695953E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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 0.000180112 0.000005501 0.001759088 2 6 0.000180110 -0.000005516 0.001759112 3 6 0.000694457 0.000052165 0.000043772 4 6 0.001515830 -0.000007363 -0.002284650 5 6 0.001515827 0.000007384 -0.002284673 6 6 0.000694445 -0.000052159 0.000043719 7 6 0.000266246 0.000288866 0.002030114 8 6 0.000266237 -0.000288883 0.002030139 9 1 0.000054818 0.000004553 0.000014016 10 1 0.000165841 0.000006558 -0.000357154 11 1 0.000165840 -0.000006556 -0.000357157 12 1 0.000054815 -0.000004552 0.000014008 13 1 0.000026943 -0.000036005 0.000271579 14 1 0.000026943 0.000036007 0.000271584 15 16 -0.001991453 -0.000000011 -0.000161590 16 1 0.000077498 0.000148854 0.000193606 17 1 0.000077498 -0.000148858 0.000193610 18 8 -0.004214450 -0.000000108 0.000408565 19 8 0.000242443 0.000000123 -0.003587687 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214450 RMS 0.001078208 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 = 0.003630946 at pt 71 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 7.81255 # 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 0.713126 -0.450180 2 6 0 0.686554 -0.713133 -0.450174 3 6 0 1.836694 -1.414548 -0.110147 4 6 0 2.978376 -0.697394 0.282249 5 6 0 2.978378 0.697385 0.282245 6 6 0 1.836698 1.414540 -0.110157 7 6 0 -0.677067 1.307783 -0.603644 8 6 0 -0.677072 -1.307787 -0.603629 9 1 0 1.843961 -2.502568 -0.106984 10 1 0 3.866572 -1.240985 0.602798 11 1 0 3.866575 1.240977 0.602791 12 1 0 1.843968 2.502560 -0.107002 13 1 0 -0.780745 2.285695 -0.101379 14 1 0 -0.780752 -2.285693 -0.101354 15 16 0 -1.652389 0.000004 0.136149 16 1 0 -0.943426 1.509870 -1.656852 17 1 0 -0.943433 -1.509885 -1.656835 18 8 0 -1.430158 0.000014 1.564641 19 8 0 -3.008391 0.000000 -0.354704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426259 0.000000 3 C 2.442425 1.389397 0.000000 4 C 2.788988 2.406063 1.404180 0.000000 5 C 2.406063 2.788988 2.432627 1.394779 0.000000 6 C 1.389397 2.442424 2.829088 2.432627 1.404180 7 C 1.495539 2.442769 3.738131 4.262371 3.810468 8 C 2.442769 1.495539 2.563970 3.810467 4.262370 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 3.917117 3.417324 2.167269 13 H 2.178900 3.356724 4.532423 4.814247 4.098890 14 H 3.356723 2.178900 2.758621 4.098888 4.814245 15 S 2.514556 2.514557 3.772972 4.685263 4.685263 16 H 2.178922 3.009095 4.321295 4.900271 4.449806 17 H 3.009096 2.178922 3.182835 4.449806 4.900272 18 O 3.008075 3.008077 3.934237 4.643929 4.643927 19 O 3.764346 3.764345 5.053276 6.060812 6.060812 6 7 8 9 10 6 C 0.000000 7 C 2.563970 0.000000 8 C 3.738130 2.615570 0.000000 9 H 3.917117 4.595762 2.833684 0.000000 10 H 3.417676 5.347559 4.701556 2.487235 0.000000 11 H 2.158430 4.701557 5.347558 4.313801 2.481962 12 H 1.088049 2.833684 4.595762 5.005129 4.313801 13 H 2.758622 1.104233 3.629892 5.460456 5.876299 14 H 4.532422 3.629892 1.104233 2.633663 4.815066 15 S 3.772971 1.791322 1.791322 4.306558 5.675980 16 H 3.182836 1.105004 3.019837 5.125551 5.984088 17 H 4.321296 3.019837 1.105004 3.340212 5.321127 18 O 3.934232 2.641754 2.641756 4.447145 5.524542 19 O 5.053277 2.684648 2.684645 5.465302 7.051381 11 12 13 14 15 11 H 0.000000 12 H 2.487235 0.000000 13 H 4.815068 2.633663 0.000000 14 H 5.876297 5.460454 4.571388 0.000000 15 S 5.675979 4.306556 2.457757 2.457757 0.000000 16 H 5.321128 3.340215 1.745813 4.105159 2.448914 17 H 5.984089 5.125554 4.105159 1.745813 2.448913 18 O 5.524539 4.447138 2.902016 2.902020 1.445674 19 O 7.051381 5.465304 3.201715 3.201711 1.442109 16 17 18 19 16 H 0.000000 17 H 3.019755 0.000000 18 O 3.590903 3.590905 0.000000 19 O 2.870431 2.870427 2.484895 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334042 0.7379500 0.6608336 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4264948822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885650263257E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-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 0.000204087 0.000002632 0.001664069 2 6 0.000204086 -0.000002642 0.001664090 3 6 0.000691937 0.000051305 0.000003849 4 6 0.001446368 -0.000008329 -0.002201632 5 6 0.001446368 0.000008343 -0.002201657 6 6 0.000691928 -0.000051300 0.000003797 7 6 0.000273629 0.000248802 0.001960982 8 6 0.000273621 -0.000248812 0.001961000 9 1 0.000055349 0.000004438 0.000008362 10 1 0.000156381 0.000006144 -0.000341618 11 1 0.000156380 -0.000006143 -0.000341621 12 1 0.000055347 -0.000004438 0.000008354 13 1 0.000027493 -0.000034909 0.000257768 14 1 0.000027493 0.000034911 0.000257771 15 16 -0.001902002 -0.000000009 -0.000048750 16 1 0.000072729 0.000136132 0.000186187 17 1 0.000072730 -0.000136135 0.000186190 18 8 -0.004256939 -0.000000093 0.000444511 19 8 0.000303015 0.000000102 -0.003471651 ------------------------------------------------------------------- Cartesian Forces: Max 0.004256939 RMS 0.001051760 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 = 0.003529183 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.05684 # 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 0.713079 -0.442218 2 6 0 0.687493 -0.713086 -0.442211 3 6 0 1.840024 -1.414413 -0.110236 4 6 0 2.985385 -0.697370 0.271618 5 6 0 2.985387 0.697362 0.271614 6 6 0 1.840028 1.414405 -0.110247 7 6 0 -0.675674 1.308914 -0.594113 8 6 0 -0.675678 -1.308917 -0.594098 9 1 0 1.847169 -2.502444 -0.106649 10 1 0 3.876582 -1.241031 0.583585 11 1 0 3.876585 1.241023 0.583577 12 1 0 1.847176 2.502436 -0.106667 13 1 0 -0.779115 2.284165 -0.086326 14 1 0 -0.779122 -2.284163 -0.086301 15 16 0 -1.655779 0.000004 0.136120 16 1 0 -0.939420 1.517720 -1.646777 17 1 0 -0.939426 -1.517735 -1.646760 18 8 0 -1.445870 0.000013 1.566429 19 8 0 -3.007293 0.000001 -0.367384 --------------------------------------------------------------------- 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 1.404213 7 C 1.495433 2.443313 3.738901 4.263568 3.811409 8 C 2.443313 1.495433 2.563983 3.811409 4.263567 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 2.178512 3.355757 4.532101 4.815510 4.100919 14 H 3.355757 2.178512 2.759884 4.100918 4.815508 15 S 2.516721 2.516721 3.779140 4.695220 4.695219 16 H 2.178363 3.012361 4.322461 4.898057 4.444921 17 H 3.012363 2.178363 3.177566 4.444920 4.898057 18 O 3.015688 3.015690 3.950811 4.668929 4.668927 19 O 3.763714 3.763713 5.056004 6.066864 6.066864 6 7 8 9 10 6 C 0.000000 7 C 2.563983 0.000000 8 C 3.738900 2.617831 0.000000 9 H 3.916857 4.596608 2.833173 0.000000 10 H 3.417645 5.349040 4.702618 2.487188 0.000000 11 H 2.158476 4.702619 5.349039 4.313756 2.482054 12 H 1.088061 2.833173 4.596607 5.004881 4.313756 13 H 2.759885 1.104383 3.630258 5.459799 5.878036 14 H 4.532099 3.630258 1.104383 2.635424 4.817930 15 S 3.779139 1.790835 1.790835 4.311823 5.687478 16 H 3.177567 1.105108 3.027800 5.128235 5.981564 17 H 4.322463 3.027800 1.105108 3.332673 5.314597 18 O 3.950807 2.640902 2.640904 4.461568 5.552898 19 O 5.056005 2.683488 2.683486 5.467725 7.059196 11 12 13 14 15 11 H 0.000000 12 H 2.487188 0.000000 13 H 4.817931 2.635424 0.000000 14 H 5.878033 5.459797 4.568328 0.000000 15 S 5.687477 4.311822 2.456708 2.456708 0.000000 16 H 5.314598 3.332675 1.745893 4.112796 2.448541 17 H 5.981565 5.128237 4.112796 1.745893 2.448540 18 O 5.552894 4.461561 2.897156 2.897159 1.445630 19 O 7.059196 5.467726 3.203307 3.203304 1.442258 16 17 18 19 16 H 0.000000 17 H 3.035455 0.000000 18 O 3.589515 3.589516 0.000000 19 O 2.866429 2.866426 2.485493 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378553 0.7358549 0.6586689 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3163890076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 -0.000128 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.890995113650E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-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 0.000219067 0.000000530 0.001581334 2 6 0.000219065 -0.000000535 0.001581352 3 6 0.000682264 0.000050387 -0.000029243 4 6 0.001377037 -0.000009088 -0.002124541 5 6 0.001377039 0.000009097 -0.002124566 6 6 0.000682260 -0.000050383 -0.000029291 7 6 0.000276476 0.000221862 0.001906203 8 6 0.000276470 -0.000221867 0.001906214 9 1 0.000055143 0.000004326 0.000003585 10 1 0.000147325 0.000005794 -0.000327426 11 1 0.000147324 -0.000005794 -0.000327430 12 1 0.000055142 -0.000004325 0.000003577 13 1 0.000028037 -0.000034456 0.000247765 14 1 0.000028036 0.000034458 0.000247767 15 16 -0.001815408 -0.000000007 0.000032584 16 1 0.000068410 0.000127473 0.000181020 17 1 0.000068410 -0.000127475 0.000181023 18 8 -0.004252636 -0.000000080 0.000456921 19 8 0.000360539 0.000000083 -0.003366849 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252636 RMS 0.001025362 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 = 0.003483925 at pt 71 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.30113 # 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 0.688521 0.713024 -0.434422 2 6 0 0.688518 -0.713030 -0.434416 3 6 0 1.843390 -1.414275 -0.110478 4 6 0 2.992243 -0.697352 0.261062 5 6 0 2.992245 0.697343 0.261057 6 6 0 1.843394 1.414268 -0.110488 7 6 0 -0.674235 1.309966 -0.584566 8 6 0 -0.674239 -1.309970 -0.584552 9 1 0 1.850442 -2.502317 -0.106564 10 1 0 3.886295 -1.241079 0.564616 11 1 0 3.886298 1.241070 0.564608 12 1 0 1.850450 2.502310 -0.106582 13 1 0 -0.777409 2.282578 -0.071379 14 1 0 -0.777416 -2.282575 -0.071354 15 16 0 -1.659101 0.000004 0.136217 16 1 0 -0.935537 1.525354 -1.636634 17 1 0 -0.935543 -1.525368 -1.636617 18 8 0 -1.461946 0.000013 1.568293 19 8 0 -3.005957 0.000001 -0.380043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426054 0.000000 3 C 2.442144 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 3.812277 4.264677 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 2.178130 3.354759 4.531759 4.816718 4.102899 14 H 3.354758 2.178130 2.761177 4.102897 4.816717 15 S 2.518999 2.518999 3.785299 4.704986 4.704986 16 H 2.177787 3.015501 4.323541 4.895828 4.440080 17 H 3.015503 2.177787 3.172367 4.440080 4.895829 18 O 3.023865 3.023867 3.967837 4.694142 4.694140 19 O 3.763047 3.763047 5.058558 6.072539 6.072539 6 7 8 9 10 6 C 0.000000 7 C 2.563998 0.000000 8 C 3.739610 2.619936 0.000000 9 H 3.916593 4.597389 2.832699 0.000000 10 H 3.417612 5.350409 4.703594 2.487147 0.000000 11 H 2.158520 4.703595 5.350408 4.313714 2.482148 12 H 1.088072 2.832699 4.597389 5.004627 4.313714 13 H 2.761178 1.104526 3.630480 5.459126 5.879692 14 H 4.531758 3.630480 1.104526 2.637265 4.820723 15 S 3.785298 1.790388 1.790388 4.317111 5.698704 16 H 3.172368 1.105223 3.035492 5.130783 5.979023 17 H 4.323543 3.035493 1.105223 3.325238 5.308142 18 O 3.967833 2.640316 2.640318 4.476463 5.581340 19 O 5.058559 2.682306 2.682304 5.470009 7.066526 11 12 13 14 15 11 H 0.000000 12 H 2.487147 0.000000 13 H 4.820724 2.637265 0.000000 14 H 5.879690 5.459125 4.565153 0.000000 15 S 5.698703 4.317109 2.455732 2.455732 0.000000 16 H 5.308143 3.325241 1.745971 4.120124 2.448109 17 H 5.979024 5.130785 4.120125 1.745971 2.448108 18 O 5.581336 4.476456 2.892614 2.892617 1.445584 19 O 7.066526 5.470011 3.204973 3.204971 1.442410 16 17 18 19 16 H 0.000000 17 H 3.050722 0.000000 18 O 3.588221 3.588222 0.000000 19 O 2.862230 2.862227 2.485958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420721 0.7337625 0.6565405 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2052138537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896192468584E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227765 -0.000000980 0.001507970 2 6 0.000227763 0.000000978 0.001507986 3 6 0.000667566 0.000049462 -0.000056246 4 6 0.001308948 -0.000009686 -0.002052484 5 6 0.001308951 0.000009690 -0.002052507 6 6 0.000667565 -0.000049459 -0.000056292 7 6 0.000276163 0.000203605 0.001860493 8 6 0.000276157 -0.000203604 0.001860498 9 1 0.000054384 0.000004221 -0.000000352 10 1 0.000138683 0.000005504 -0.000314397 11 1 0.000138683 -0.000005504 -0.000314401 12 1 0.000054383 -0.000004221 -0.000000359 13 1 0.000028508 -0.000034436 0.000240220 14 1 0.000028507 0.000034438 0.000240222 15 16 -0.001731864 -0.000000006 0.000091048 16 1 0.000064482 0.000121480 0.000177299 17 1 0.000064482 -0.000121481 0.000177301 18 8 -0.004215691 -0.000000068 0.000453074 19 8 0.000414568 0.000000066 -0.003269074 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215691 RMS 0.000998867 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 = 0.003479410 at pt 71 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.54543 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689609 0.712961 -0.426767 2 6 0 0.689607 -0.712968 -0.426760 3 6 0 1.846770 -1.414136 -0.110851 4 6 0 2.998946 -0.697338 0.250569 5 6 0 2.998948 0.697329 0.250564 6 6 0 1.846774 1.414129 -0.110861 7 6 0 -0.672763 1.310971 -0.574973 8 6 0 -0.672767 -1.310975 -0.574959 9 1 0 1.853753 -2.502189 -0.106696 10 1 0 3.895717 -1.241126 0.545859 11 1 0 3.895720 1.241117 0.545851 12 1 0 1.853760 2.502181 -0.106715 13 1 0 -0.775631 2.280926 -0.056428 14 1 0 -0.775638 -2.280924 -0.056403 15 16 0 -1.662356 0.000004 0.136412 16 1 0 -0.931770 1.532889 -1.626379 17 1 0 -0.931776 -1.532904 -1.626362 18 8 0 -1.478286 0.000013 1.570181 19 8 0 -3.004383 0.000001 -0.392692 --------------------------------------------------------------------- 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 2.432370 1.404255 7 C 1.495205 2.444248 3.740276 4.265708 3.813073 8 C 2.444248 1.495205 2.564002 3.813073 4.265708 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 3.916326 3.417019 2.167162 13 H 2.177750 3.353725 4.531383 4.817856 4.104810 14 H 3.353724 2.177749 2.762482 4.104809 4.817854 15 S 2.521352 2.521352 3.791424 4.714557 4.714556 16 H 2.177205 3.018579 4.324589 4.893605 4.435270 17 H 3.018581 2.177205 3.167207 4.435269 4.893606 18 O 3.032468 3.032470 3.985183 4.719457 4.719456 19 O 3.762320 3.762319 5.060920 6.077831 6.077831 6 7 8 9 10 6 C 0.000000 7 C 2.564002 0.000000 8 C 3.740276 2.621946 0.000000 9 H 3.916326 4.598125 2.832237 0.000000 10 H 3.417576 5.351679 4.704483 2.487112 0.000000 11 H 2.158561 4.704483 5.351679 4.313674 2.482243 12 H 1.088083 2.832237 4.598124 5.004369 4.313674 13 H 2.762483 1.104665 3.630593 5.458422 5.881249 14 H 4.531382 3.630593 1.104665 2.639163 4.823428 15 S 3.791422 1.789971 1.789971 4.322394 5.709660 16 H 3.167208 1.105344 3.043046 5.133267 5.976488 17 H 4.324591 3.043046 1.105344 3.317841 5.301732 18 O 3.985179 2.639917 2.639919 4.491705 5.609775 19 O 5.060920 2.681104 2.681103 5.472132 7.073377 11 12 13 14 15 11 H 0.000000 12 H 2.487112 0.000000 13 H 4.823429 2.639163 0.000000 14 H 5.881247 5.458421 4.561850 0.000000 15 S 5.709659 4.322392 2.454806 2.454807 0.000000 16 H 5.301733 3.317843 1.746048 4.127272 2.447636 17 H 5.976489 5.133269 4.127272 1.746048 2.447636 18 O 5.609772 4.491699 2.888277 2.888280 1.445536 19 O 7.073377 5.472133 3.206716 3.206714 1.442563 16 17 18 19 16 H 0.000000 17 H 3.065793 0.000000 18 O 3.586974 3.586975 0.000000 19 O 2.857876 2.857873 2.486331 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460841 0.7316861 0.6544518 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0939454993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.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) = -0.901246459299E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-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 0.000232071 -0.000002047 0.001441893 2 6 0.000232068 0.000002048 0.001441908 3 6 0.000649434 0.000048546 -0.000078000 4 6 0.001242737 -0.000010175 -0.001984674 5 6 0.001242741 0.000010175 -0.001984698 6 6 0.000649436 -0.000048544 -0.000078043 7 6 0.000273651 0.000190994 0.001820303 8 6 0.000273646 -0.000190988 0.001820306 9 1 0.000053222 0.000004125 -0.000003537 10 1 0.000130450 0.000005263 -0.000302357 11 1 0.000130450 -0.000005264 -0.000302361 12 1 0.000053222 -0.000004125 -0.000003544 13 1 0.000028870 -0.000034703 0.000234211 14 1 0.000028869 0.000034705 0.000234211 15 16 -0.001651424 -0.000000006 0.000132904 16 1 0.000060901 0.000117192 0.000174478 17 1 0.000060902 -0.000117192 0.000174480 18 8 -0.004156139 -0.000000058 0.000438116 19 8 0.000464894 0.000000053 -0.003175596 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156139 RMS 0.000972301 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 = 0.003506140 at pt 71 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.78972 # 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 0.690744 0.712893 -0.419229 2 6 0 0.690741 -0.712900 -0.419223 3 6 0 1.850146 -1.413996 -0.111337 4 6 0 3.005490 -0.697328 0.240129 5 6 0 3.005492 0.697319 0.240124 6 6 0 1.850150 1.413988 -0.111348 7 6 0 -0.671267 1.311948 -0.565313 8 6 0 -0.671271 -1.311952 -0.565299 9 1 0 1.857078 -2.502058 -0.107013 10 1 0 3.904858 -1.241173 0.527284 11 1 0 3.904862 1.241165 0.527275 12 1 0 1.857085 2.502051 -0.107032 13 1 0 -0.773785 2.279205 -0.041399 14 1 0 -0.773792 -2.279203 -0.041373 15 16 0 -1.665543 0.000004 0.136681 16 1 0 -0.928111 1.540406 -1.615982 17 1 0 -0.928117 -1.540421 -1.615964 18 8 0 -1.494821 0.000013 1.572053 19 8 0 -3.002574 0.000001 -0.405336 --------------------------------------------------------------------- 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 2.789538 2.432283 1.394647 0.000000 6 C 1.389442 2.441857 2.827984 2.432283 1.404265 7 C 1.495085 2.444672 3.740907 4.266669 3.813798 8 C 2.444671 1.495085 2.563989 3.813797 4.266669 9 H 3.434200 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 2.177369 3.352653 4.530964 4.818913 4.106647 14 H 3.352652 2.177368 2.763789 4.106646 4.818912 15 S 2.523754 2.523754 3.797496 4.723930 4.723930 16 H 2.176622 3.021639 4.325639 4.891402 4.430480 17 H 3.021640 2.176622 3.162061 4.430479 4.891403 18 O 3.041398 3.041399 4.002752 4.744798 4.744796 19 O 3.761516 3.761515 5.063073 6.082740 6.082740 6 7 8 9 10 6 C 0.000000 7 C 2.563989 0.000000 8 C 3.740907 2.623900 0.000000 9 H 3.916055 4.598827 2.831771 0.000000 10 H 3.417537 5.352861 4.705285 2.487081 0.000000 11 H 2.158599 4.705286 5.352861 4.313637 2.482338 12 H 1.088093 2.831771 4.598827 5.004109 4.313637 13 H 2.763789 1.104800 3.630618 5.457676 5.882701 14 H 4.530963 3.630618 1.104800 2.641107 4.826038 15 S 3.797495 1.789575 1.789575 4.327650 5.720355 16 H 3.162062 1.105471 3.050549 5.135735 5.973974 17 H 4.325641 3.050549 1.105471 3.310436 5.295348 18 O 4.002749 2.639650 2.639652 4.507200 5.638141 19 O 5.063074 2.679886 2.679885 5.474076 7.079754 11 12 13 14 15 11 H 0.000000 12 H 2.487080 0.000000 13 H 4.826039 2.641107 0.000000 14 H 5.882699 5.457674 4.558408 0.000000 15 S 5.720354 4.327648 2.453916 2.453916 0.000000 16 H 5.295349 3.310438 1.746125 4.134322 2.447135 17 H 5.973975 5.135738 4.134322 1.746125 2.447135 18 O 5.638138 4.507194 2.884066 2.884068 1.445489 19 O 7.079754 5.474077 3.208538 3.208537 1.442718 16 17 18 19 16 H 0.000000 17 H 3.080827 0.000000 18 O 3.585741 3.585742 0.000000 19 O 2.853403 2.853401 2.486641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499144 0.7296349 0.6524050 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9832607147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906160165049E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-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 0.000233317 -0.000002761 0.001381586 2 6 0.000233314 0.000002765 0.001381598 3 6 0.000629008 0.000047638 -0.000095331 4 6 0.001178759 -0.000010560 -0.001920428 5 6 0.001178764 0.000010556 -0.001920452 6 6 0.000629010 -0.000047637 -0.000095373 7 6 0.000269619 0.000181985 0.001783307 8 6 0.000269615 -0.000181977 0.001783305 9 1 0.000051775 0.000004035 -0.000006076 10 1 0.000122613 0.000005064 -0.000291153 11 1 0.000122614 -0.000005066 -0.000291157 12 1 0.000051776 -0.000004035 -0.000006083 13 1 0.000029110 -0.000035155 0.000229117 14 1 0.000029109 0.000035157 0.000229117 15 16 -0.001574065 -0.000000003 0.000162666 16 1 0.000057627 0.000113963 0.000172192 17 1 0.000057627 -0.000113962 0.000172193 18 8 -0.004081043 -0.000000050 0.000415672 19 8 0.000511451 0.000000042 -0.003084700 ------------------------------------------------------------------- Cartesian Forces: Max 0.004081043 RMS 0.000945746 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 = 0.003555662 at pt 36 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03402 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691913 0.712821 -0.411793 2 6 0 0.691910 -0.712827 -0.411786 3 6 0 1.853505 -1.413854 -0.111920 4 6 0 3.011876 -0.697321 0.229732 5 6 0 3.011878 0.697313 0.229727 6 6 0 1.853509 1.413847 -0.111931 7 6 0 -0.669753 1.312911 -0.555575 8 6 0 -0.669757 -1.312915 -0.555560 9 1 0 1.860399 -2.501927 -0.107487 10 1 0 3.913729 -1.241221 0.508863 11 1 0 3.913733 1.241212 0.508854 12 1 0 1.860407 2.501919 -0.107506 13 1 0 -0.771877 2.277410 -0.026244 14 1 0 -0.771884 -2.277407 -0.026219 15 16 0 -1.668663 0.000004 0.137008 16 1 0 -0.924551 1.547956 -1.605424 17 1 0 -0.924557 -1.547970 -1.605407 18 8 0 -1.511500 0.000012 1.573883 19 8 0 -3.000531 0.000002 -0.417975 --------------------------------------------------------------------- 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 2.789674 2.407078 1.404268 0.000000 5 C 2.407078 2.789674 2.432196 1.394633 0.000000 6 C 1.389482 2.441714 2.827701 2.432196 1.404268 7 C 1.494963 2.445081 3.741512 4.267567 3.814455 8 C 2.445081 1.494963 2.563954 3.814454 4.267567 9 H 3.434031 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 3.434031 3.915782 3.416833 2.167076 13 H 2.176985 3.351542 4.530496 4.819889 4.108409 14 H 3.351541 2.176985 2.765092 4.108408 4.819888 15 S 2.526185 2.526185 3.803502 4.733108 4.733107 16 H 2.176042 3.024708 4.326715 4.889225 4.425703 17 H 3.024709 2.176042 3.156916 4.425703 4.889226 18 O 3.050579 3.050580 4.020474 4.770110 4.770108 19 O 3.760624 3.760624 5.065010 6.087267 6.087267 6 7 8 9 10 6 C 0.000000 7 C 2.563954 0.000000 8 C 3.741511 2.625826 0.000000 9 H 3.915782 4.599505 2.831291 0.000000 10 H 3.417495 5.353964 4.706005 2.487053 0.000000 11 H 2.158634 4.706006 5.353963 4.313600 2.482433 12 H 1.088104 2.831292 4.599504 5.003846 4.313600 13 H 2.765092 1.104933 3.630569 5.456880 5.884047 14 H 4.530495 3.630569 1.104933 2.643090 4.828557 15 S 3.803501 1.789195 1.789195 4.332865 5.730796 16 H 3.156917 1.105600 3.058057 5.138221 5.971488 17 H 4.326717 3.058057 1.105600 3.302996 5.288974 18 O 4.020471 2.639476 2.639477 4.522876 5.666396 19 O 5.065010 2.678655 2.678654 5.475828 7.085666 11 12 13 14 15 11 H 0.000000 12 H 2.487053 0.000000 13 H 4.828558 2.643090 0.000000 14 H 5.884045 5.456878 4.554816 0.000000 15 S 5.730795 4.332863 2.453050 2.453050 0.000000 16 H 5.288975 3.302998 1.746202 4.141328 2.446616 17 H 5.971489 5.138223 4.141328 1.746202 2.446616 18 O 5.666393 4.522871 2.879928 2.879930 1.445444 19 O 7.085666 5.475829 3.210442 3.210441 1.442872 16 17 18 19 16 H 0.000000 17 H 3.095926 0.000000 18 O 3.584499 3.584499 0.000000 19 O 2.848840 2.848838 2.486908 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535814 0.7276148 0.6504009 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8736271760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910936126696E-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=1.40D-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 0.000232422 -0.000003209 0.001325912 2 6 0.000232419 0.000003215 0.001325923 3 6 0.000607133 0.000046739 -0.000108982 4 6 0.001117166 -0.000010871 -0.001859179 5 6 0.001117172 0.000010864 -0.001859203 6 6 0.000607138 -0.000046738 -0.000109022 7 6 0.000264533 0.000175219 0.001748012 8 6 0.000264529 -0.000175208 0.001748009 9 1 0.000050134 0.000003951 -0.000008075 10 1 0.000115154 0.000004900 -0.000280652 11 1 0.000115155 -0.000004901 -0.000280656 12 1 0.000050134 -0.000003951 -0.000008082 13 1 0.000029228 -0.000035724 0.000224536 14 1 0.000029227 0.000035726 0.000224535 15 16 -0.001499723 -0.000000004 0.000183589 16 1 0.000054623 0.000111363 0.000170203 17 1 0.000054623 -0.000111362 0.000170204 18 8 -0.003995347 -0.000000043 0.000388287 19 8 0.000554279 0.000000033 -0.002995359 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995347 RMS 0.000919291 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 = 0.003627548 at pt 36 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.27832 # 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 0.712745 -0.404443 2 6 0 0.693105 -0.712751 -0.404436 3 6 0 1.856838 -1.413712 -0.112588 4 6 0 3.018106 -0.697317 0.219372 5 6 0 3.018108 0.697309 0.219366 6 6 0 1.856842 1.413704 -0.112599 7 6 0 -0.668226 1.313868 -0.545750 8 6 0 -0.668230 -1.313871 -0.545736 9 1 0 1.863705 -2.501795 -0.108093 10 1 0 3.922340 -1.241267 0.490574 11 1 0 3.922343 1.241259 0.490565 12 1 0 1.863712 2.501787 -0.108113 13 1 0 -0.769911 2.275535 -0.010936 14 1 0 -0.769918 -2.275533 -0.010911 15 16 0 -1.671718 0.000004 0.137382 16 1 0 -0.921083 1.555570 -1.594695 17 1 0 -0.921089 -1.555584 -1.594677 18 8 0 -1.528286 0.000012 1.575649 19 8 0 -2.998258 0.000002 -0.430609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425497 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 3.742094 4.268409 3.815049 8 C 2.445481 1.494839 2.563894 3.815049 4.268408 9 H 3.433859 2.158425 1.088114 2.167029 3.416744 10 H 3.879067 3.392392 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 2.176599 3.350391 4.529977 4.820785 4.110101 14 H 3.350390 2.176599 2.766392 4.110100 4.820783 15 S 2.528631 2.528631 3.809434 4.742091 4.742091 16 H 2.175469 3.027805 4.327831 4.887079 4.420933 17 H 3.027806 2.175469 3.151761 4.420933 4.887080 18 O 3.059957 3.059959 4.038295 4.795355 4.795354 19 O 3.759637 3.759636 5.066723 6.091417 6.091417 6 7 8 9 10 6 C 0.000000 7 C 2.563894 0.000000 8 C 3.742094 2.627739 0.000000 9 H 3.915508 4.600163 2.830792 0.000000 10 H 3.417451 5.354995 4.706648 2.487028 0.000000 11 H 2.158666 4.706648 5.354995 4.313564 2.482526 12 H 1.088114 2.830793 4.600162 5.003582 4.313564 13 H 2.766392 1.105066 3.630453 5.456029 5.885290 14 H 4.529976 3.630453 1.105066 2.645111 4.830991 15 S 3.809433 1.788828 1.788828 4.338026 5.740992 16 H 3.151762 1.105731 3.065607 5.140743 5.969036 17 H 4.327832 3.065607 1.105731 3.295501 5.282600 18 O 4.038292 2.639366 2.639367 4.538681 5.694514 19 O 5.066723 2.677416 2.677415 5.477379 7.091121 11 12 13 14 15 11 H 0.000000 12 H 2.487028 0.000000 13 H 4.830992 2.645110 0.000000 14 H 5.885288 5.456028 4.551068 0.000000 15 S 5.740991 4.338025 2.452203 2.452203 0.000000 16 H 5.282601 3.295502 1.746280 4.148321 2.446084 17 H 5.969037 5.140745 4.148321 1.746280 2.446084 18 O 5.694511 4.538676 2.875828 2.875830 1.445401 19 O 7.091121 5.477380 3.212430 3.212429 1.443025 16 17 18 19 16 H 0.000000 17 H 3.111154 0.000000 18 O 3.583229 3.583230 0.000000 19 O 2.844213 2.844211 2.487144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4570994 0.7256296 0.6484401 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7653673228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000374 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915576602358E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230025 -0.000003453 0.001274013 2 6 0.000230023 0.000003460 0.001274023 3 6 0.000584416 0.000045846 -0.000119604 4 6 0.001057999 -0.000011119 -0.001800457 5 6 0.001058005 0.000011111 -0.001800480 6 6 0.000584421 -0.000045845 -0.000119642 7 6 0.000258724 0.000169806 0.001713495 8 6 0.000258721 -0.000169793 0.001713490 9 1 0.000048364 0.000003871 -0.000009629 10 1 0.000108053 0.000004762 -0.000270743 11 1 0.000108053 -0.000004764 -0.000270746 12 1 0.000048364 -0.000003871 -0.000009635 13 1 0.000029231 -0.000036361 0.000220210 14 1 0.000029230 0.000036362 0.000220209 15 16 -0.001428302 -0.000000003 0.000198010 16 1 0.000051856 0.000109114 0.000168359 17 1 0.000051856 -0.000109112 0.000168359 18 8 -0.003902510 -0.000000036 0.000357762 19 8 0.000593472 0.000000025 -0.002906994 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902510 RMS 0.000893012 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 = 0.003716685 at pt 36 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52262 # 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 0.712666 -0.397168 2 6 0 0.694319 -0.712673 -0.397161 3 6 0 1.860138 -1.413569 -0.113329 4 6 0 3.024181 -0.697315 0.209040 5 6 0 3.024183 0.697307 0.209035 6 6 0 1.860142 1.413562 -0.113340 7 6 0 -0.666688 1.314824 -0.535836 8 6 0 -0.666692 -1.314827 -0.535822 9 1 0 1.866984 -2.501662 -0.108811 10 1 0 3.930698 -1.241314 0.472396 11 1 0 3.930701 1.241305 0.472387 12 1 0 1.866992 2.501655 -0.108832 13 1 0 -0.767894 2.273579 0.004542 14 1 0 -0.767901 -2.273576 0.004567 15 16 0 -1.674709 0.000004 0.137791 16 1 0 -0.917700 1.563269 -1.583787 17 1 0 -0.917706 -1.563283 -1.583770 18 8 0 -1.545152 0.000012 1.577334 19 8 0 -2.995757 0.000002 -0.443234 --------------------------------------------------------------------- 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 3.742658 4.269199 3.815585 8 C 2.445877 1.494713 2.563810 3.815585 4.269198 9 H 3.433686 2.158419 1.088124 2.166980 3.416656 10 H 3.879216 3.392601 2.158695 1.089524 2.156242 11 H 3.392601 3.879215 3.417404 2.156242 1.089524 12 H 2.158419 3.433686 3.915233 3.416656 2.166980 13 H 2.176210 3.349199 4.529405 4.821604 4.111727 14 H 3.349198 2.176210 2.767689 4.111726 4.821603 15 S 2.531081 2.531082 3.815284 4.750884 4.750883 16 H 2.174903 3.030940 4.328995 4.884966 4.416168 17 H 3.030941 2.174903 3.146590 4.416168 4.884967 18 O 3.069491 3.069492 4.056175 4.820508 4.820507 19 O 3.758549 3.758549 5.068209 6.095192 6.095192 6 7 8 9 10 6 C 0.000000 7 C 2.563810 0.000000 8 C 3.742658 2.629651 0.000000 9 H 3.915233 4.600805 2.830271 0.000000 10 H 3.417404 5.355962 4.707218 2.487005 0.000000 11 H 2.158695 4.707219 5.355961 4.313528 2.482618 12 H 1.088124 2.830271 4.600805 5.003317 4.313528 13 H 2.767689 1.105198 3.630274 5.455123 5.886436 14 H 4.529404 3.630274 1.105198 2.647168 4.833349 15 S 3.815283 1.788472 1.788472 4.343125 5.750949 16 H 3.146591 1.105864 3.073219 5.143314 5.966618 17 H 4.328996 3.073219 1.105864 3.287941 5.276220 18 O 4.056172 2.639302 2.639303 4.554573 5.722474 19 O 5.068209 2.676172 2.676171 5.478724 7.096127 11 12 13 14 15 11 H 0.000000 12 H 2.487005 0.000000 13 H 4.833349 2.647167 0.000000 14 H 5.886434 5.455121 4.547155 0.000000 15 S 5.750948 4.343124 2.451370 2.451370 0.000000 16 H 5.276221 3.287943 1.746360 4.155320 2.445546 17 H 5.966619 5.143316 4.155321 1.746360 2.445545 18 O 5.722472 4.554569 2.871744 2.871745 1.445361 19 O 7.096127 5.478724 3.214503 3.214502 1.443177 16 17 18 19 16 H 0.000000 17 H 3.126552 0.000000 18 O 3.581921 3.581921 0.000000 19 O 2.839540 2.839538 2.487358 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604800 0.7236819 0.6465226 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6587025556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920083697613E-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 0.000226565 -0.000003551 0.001225226 2 6 0.000226563 0.000003559 0.001225236 3 6 0.000561302 0.000044961 -0.000127743 4 6 0.001001217 -0.000011332 -0.001743881 5 6 0.001001222 0.000011322 -0.001743901 6 6 0.000561308 -0.000044961 -0.000127778 7 6 0.000252423 0.000165172 0.001679204 8 6 0.000252420 -0.000165157 0.001679197 9 1 0.000046516 0.000003794 -0.000010821 10 1 0.000101287 0.000004647 -0.000261332 11 1 0.000101288 -0.000004649 -0.000261335 12 1 0.000046517 -0.000003794 -0.000010826 13 1 0.000029128 -0.000037031 0.000215981 14 1 0.000029128 0.000037033 0.000215979 15 16 -0.001359693 -0.000000002 0.000207613 16 1 0.000049295 0.000107039 0.000166564 17 1 0.000049295 -0.000107037 0.000166564 18 8 -0.003804949 -0.000000030 0.000325367 19 8 0.000629169 0.000000018 -0.002819313 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804949 RMS 0.000866969 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 = 0.003821308 at pt 36 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.76692 # 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 0.712586 -0.389959 2 6 0 0.695547 -0.712592 -0.389952 3 6 0 1.863399 -1.413427 -0.114133 4 6 0 3.030104 -0.697316 0.198733 5 6 0 3.030106 0.697307 0.198727 6 6 0 1.863404 1.413419 -0.114145 7 6 0 -0.665143 1.315781 -0.525831 8 6 0 -0.665148 -1.315784 -0.525817 9 1 0 1.870229 -2.501530 -0.109626 10 1 0 3.938812 -1.241359 0.454316 11 1 0 3.938815 1.241350 0.454306 12 1 0 1.870237 2.501522 -0.109647 13 1 0 -0.765830 2.271537 0.020197 14 1 0 -0.765837 -2.271534 0.020222 15 16 0 -1.677636 0.000004 0.138230 16 1 0 -0.914395 1.571063 -1.572699 17 1 0 -0.914401 -1.571077 -1.572682 18 8 0 -1.562079 0.000012 1.578927 19 8 0 -2.993031 0.000002 -0.455849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425178 0.000000 3 C 2.441287 1.389649 0.000000 4 C 2.790076 2.407683 1.404243 0.000000 5 C 2.407683 2.790076 2.431930 1.394624 0.000000 6 C 1.389649 2.441287 2.826846 2.431930 1.404243 7 C 1.494587 2.446270 3.743207 4.269942 3.816066 8 C 2.446270 1.494587 2.563702 3.816066 4.269942 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 2.175819 3.347965 4.528780 4.822352 4.113296 14 H 3.347965 2.175819 2.768986 4.113295 4.822351 15 S 2.533528 2.533528 3.821047 4.759488 4.759488 16 H 2.174346 3.034120 4.330212 4.882887 4.411404 17 H 3.034121 2.174346 3.141400 4.411404 4.882888 18 O 3.079148 3.079150 4.074084 4.845549 4.845548 19 O 3.757358 3.757358 5.069464 6.098597 6.098597 6 7 8 9 10 6 C 0.000000 7 C 2.563702 0.000000 8 C 3.743206 2.631565 0.000000 9 H 3.914957 4.601435 2.829725 0.000000 10 H 3.417355 5.356870 4.707721 2.486985 0.000000 11 H 2.158721 4.707721 5.356869 4.313492 2.482709 12 H 1.088134 2.829725 4.601435 5.003052 4.313492 13 H 2.768986 1.105330 3.630033 5.454157 5.887491 14 H 4.528779 3.630033 1.105330 2.649265 4.835640 15 S 3.821046 1.788124 1.788124 4.348155 5.760675 16 H 3.141400 1.105997 3.080905 5.145943 5.964237 17 H 4.330213 3.080905 1.105997 3.280311 5.269830 18 O 4.074082 2.639270 2.639271 4.570521 5.750265 19 O 5.069464 2.674927 2.674926 5.479857 7.100691 11 12 13 14 15 11 H 0.000000 12 H 2.486985 0.000000 13 H 4.835641 2.649264 0.000000 14 H 5.887490 5.454156 4.543071 0.000000 15 S 5.760674 4.348153 2.450548 2.450548 0.000000 16 H 5.269830 3.280313 1.746440 4.162333 2.445003 17 H 5.964238 5.145944 4.162334 1.746440 2.445003 18 O 5.750263 4.570517 2.867661 2.867662 1.445324 19 O 7.100691 5.479857 3.216662 3.216662 1.443327 16 17 18 19 16 H 0.000000 17 H 3.142140 0.000000 18 O 3.580564 3.580565 0.000000 19 O 2.834840 2.834838 2.487556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637326 0.7217729 0.6446481 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5537847533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924459434044E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.08D-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 0.000222398 -0.000003458 0.001179045 2 6 0.000222396 0.000003467 0.001179052 3 6 0.000538006 0.000044082 -0.000133876 4 6 0.000946798 -0.000011434 -0.001689135 5 6 0.000946803 0.000011423 -0.001689154 6 6 0.000538012 -0.000044082 -0.000133907 7 6 0.000245785 0.000160955 0.001644828 8 6 0.000245783 -0.000160939 0.001644821 9 1 0.000044626 0.000003719 -0.000011717 10 1 0.000094836 0.000004550 -0.000252340 11 1 0.000094836 -0.000004552 -0.000252343 12 1 0.000044627 -0.000003719 -0.000011721 13 1 0.000028934 -0.000037713 0.000211752 14 1 0.000028934 0.000037714 0.000211750 15 16 -0.001293769 -0.000000002 0.000213639 16 1 0.000046915 0.000105028 0.000164761 17 1 0.000046915 -0.000105026 0.000164761 18 8 -0.003704362 -0.000000025 0.000291996 19 8 0.000661527 0.000000012 -0.002732211 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704362 RMS 0.000841211 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 = 0.003939632 at pt 48 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01121 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696789 0.712503 -0.382808 2 6 0 0.696786 -0.712509 -0.382801 3 6 0 1.866618 -1.413284 -0.114994 4 6 0 3.035877 -0.697319 0.188445 5 6 0 3.035879 0.697310 0.188439 6 6 0 1.866622 1.413276 -0.115006 7 6 0 -0.663593 1.316741 -0.515735 8 6 0 -0.663597 -1.316745 -0.515721 9 1 0 1.873435 -2.501397 -0.110522 10 1 0 3.946688 -1.241404 0.436318 11 1 0 3.946692 1.241395 0.436309 12 1 0 1.873443 2.501389 -0.110543 13 1 0 -0.763723 2.269407 0.036033 14 1 0 -0.763730 -2.269404 0.036058 15 16 0 -1.680500 0.000004 0.138692 16 1 0 -0.911163 1.578958 -1.561428 17 1 0 -0.911169 -1.578972 -1.561411 18 8 0 -1.579050 0.000012 1.580417 19 8 0 -2.990082 0.000002 -0.468447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425012 0.000000 3 C 2.441146 1.389716 0.000000 4 C 2.790208 2.407883 1.404225 0.000000 5 C 2.407883 2.790208 2.431841 1.394628 0.000000 6 C 1.389716 2.441146 2.826560 2.431841 1.404225 7 C 1.494460 2.446663 3.743741 4.270642 3.816497 8 C 2.446663 1.494460 2.563570 3.816497 4.270642 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 3.879506 3.417303 2.156300 1.089517 12 H 2.158416 3.433335 3.914682 3.416487 2.166876 13 H 2.175424 3.346690 4.528103 4.823033 4.114814 14 H 3.346690 2.175424 2.770287 4.114813 4.823032 15 S 2.535965 2.535965 3.826720 4.767908 4.767908 16 H 2.173798 3.037348 4.331483 4.880842 4.406640 17 H 3.037349 2.173798 3.136188 4.406640 4.880842 18 O 3.088906 3.088907 4.091998 4.870463 4.870462 19 O 3.756062 3.756062 5.070487 6.101635 6.101634 6 7 8 9 10 6 C 0.000000 7 C 2.563570 0.000000 8 C 3.743741 2.633486 0.000000 9 H 3.914682 4.602053 2.829155 0.000000 10 H 3.417303 5.357724 4.708162 2.486965 0.000000 11 H 2.158745 4.708162 5.357724 4.313457 2.482799 12 H 1.088144 2.829155 4.602053 5.002787 4.313457 13 H 2.770287 1.105462 3.629730 5.453132 5.888463 14 H 4.528102 3.629730 1.105462 2.651404 4.837875 15 S 3.826719 1.787784 1.787784 4.353110 5.770175 16 H 3.136188 1.106130 3.088671 5.148632 5.961892 17 H 4.331485 3.088671 1.106130 3.272609 5.263426 18 O 4.091996 2.639260 2.639261 4.586499 5.777877 19 O 5.070487 2.673685 2.673684 5.480776 7.104820 11 12 13 14 15 11 H 0.000000 12 H 2.486965 0.000000 13 H 4.837875 2.651404 0.000000 14 H 5.888462 5.453131 4.538811 0.000000 15 S 5.770175 4.353109 2.449737 2.449737 0.000000 16 H 5.263426 3.272610 1.746523 4.169363 2.444460 17 H 5.961893 5.148634 4.169363 1.746523 2.444460 18 O 5.777875 4.586495 2.863571 2.863571 1.445291 19 O 7.104820 5.480776 3.218909 3.218908 1.443476 16 17 18 19 16 H 0.000000 17 H 3.157930 0.000000 18 O 3.579153 3.579154 0.000000 19 O 2.830126 2.830125 2.487741 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668648 0.7199037 0.6428163 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4507177765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928705786492E-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 0.000217669 -0.000003327 0.001135054 2 6 0.000217667 0.000003336 0.001135060 3 6 0.000514881 0.000043211 -0.000138348 4 6 0.000894580 -0.000011559 -0.001635984 5 6 0.000894586 0.000011546 -0.001636002 6 6 0.000514886 -0.000043212 -0.000138377 7 6 0.000238928 0.000156931 0.001610209 8 6 0.000238926 -0.000156915 0.001610202 9 1 0.000042722 0.000003646 -0.000012377 10 1 0.000088681 0.000004466 -0.000243709 11 1 0.000088681 -0.000004468 -0.000243712 12 1 0.000042723 -0.000003646 -0.000012381 13 1 0.000028662 -0.000038390 0.000207472 14 1 0.000028662 0.000038392 0.000207470 15 16 -0.001230410 -0.000000001 0.000216973 16 1 0.000044691 0.000103016 0.000162916 17 1 0.000044691 -0.000103014 0.000162916 18 8 -0.003601941 -0.000000022 0.000258296 19 8 0.000690715 0.000000009 -0.002645680 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601941 RMS 0.000815769 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 = 0.004071409 at pt 48 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25551 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698036 0.712419 -0.375710 2 6 0 0.698033 -0.712425 -0.375703 3 6 0 1.869790 -1.413141 -0.115905 4 6 0 3.041502 -0.697323 0.178173 5 6 0 3.041505 0.697314 0.178167 6 6 0 1.869795 1.413134 -0.115917 7 6 0 -0.662038 1.317705 -0.505549 8 6 0 -0.662043 -1.317708 -0.505535 9 1 0 1.876596 -2.501265 -0.111488 10 1 0 3.954334 -1.241448 0.418394 11 1 0 3.954337 1.241439 0.418384 12 1 0 1.876604 2.501257 -0.111509 13 1 0 -0.761577 2.267186 0.052049 14 1 0 -0.761584 -2.267183 0.052074 15 16 0 -1.683302 0.000004 0.139174 16 1 0 -0.907999 1.586955 -1.549975 17 1 0 -0.908005 -1.586969 -1.549957 18 8 0 -1.596054 0.000012 1.581798 19 8 0 -2.986911 0.000002 -0.481026 --------------------------------------------------------------------- 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 2.447056 3.744263 4.271303 3.816881 8 C 2.447056 1.494333 2.563415 3.816881 4.271302 9 H 3.433159 2.158418 1.088153 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 2.175028 3.345373 4.527374 4.823653 4.116288 14 H 3.345372 2.175028 2.771594 4.116288 4.823652 15 S 2.538387 2.538388 3.832298 4.776145 4.776145 16 H 2.173260 3.040626 4.332811 4.878830 4.401876 17 H 3.040626 2.173260 3.130954 4.401876 4.878831 18 O 3.098743 3.098744 4.109900 4.895240 4.895238 19 O 3.754659 3.754659 5.071276 6.104308 6.104308 6 7 8 9 10 6 C 0.000000 7 C 2.563415 0.000000 8 C 3.744263 2.635414 0.000000 9 H 3.914407 4.602660 2.828562 0.000000 10 H 3.417250 5.358529 4.708545 2.486947 0.000000 11 H 2.158767 4.708545 5.358528 4.313421 2.482887 12 H 1.088154 2.828562 4.602660 5.002522 4.313421 13 H 2.771594 1.105594 3.629363 5.452048 5.889358 14 H 4.527373 3.629363 1.105594 2.653590 4.840062 15 S 3.832298 1.787452 1.787452 4.357987 5.779456 16 H 3.130954 1.106263 3.096518 5.151384 5.959582 17 H 4.332812 3.096518 1.106263 3.264833 5.257008 18 O 4.109898 2.639265 2.639266 4.602488 5.805303 19 O 5.071276 2.672448 2.672448 5.481478 7.108519 11 12 13 14 15 11 H 0.000000 12 H 2.486947 0.000000 13 H 4.840063 2.653589 0.000000 14 H 5.889357 5.452046 4.534369 0.000000 15 S 5.779455 4.357986 2.448935 2.448935 0.000000 16 H 5.257008 3.264834 1.746606 4.176407 2.443918 17 H 5.959583 5.151385 4.176407 1.746606 2.443917 18 O 5.805301 4.602485 2.859469 2.859470 1.445260 19 O 7.108519 5.481478 3.221243 3.221243 1.443622 16 17 18 19 16 H 0.000000 17 H 3.173925 0.000000 18 O 3.577682 3.577683 0.000000 19 O 2.825411 2.825410 2.487917 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698830 0.7180747 0.6410268 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3495732910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932824704973E-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 0.000212553 -0.000003137 0.001092941 2 6 0.000212551 0.000003148 0.001092945 3 6 0.000492035 0.000042347 -0.000141482 4 6 0.000844493 -0.000011682 -0.001584223 5 6 0.000844498 0.000011669 -0.001584240 6 6 0.000492040 -0.000042348 -0.000141507 7 6 0.000231933 0.000152974 0.001575285 8 6 0.000231931 -0.000152958 0.001575278 9 1 0.000040823 0.000003575 -0.000012847 10 1 0.000082804 0.000004394 -0.000235387 11 1 0.000082805 -0.000004396 -0.000235389 12 1 0.000040823 -0.000003575 -0.000012851 13 1 0.000028322 -0.000039052 0.000203113 14 1 0.000028322 0.000039054 0.000203112 15 16 -0.001169498 0.000000000 0.000218269 16 1 0.000042605 0.000100967 0.000161013 17 1 0.000042605 -0.000100965 0.000161013 18 8 -0.003498533 -0.000000017 0.000224738 19 8 0.000716890 0.000000003 -0.002559780 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498533 RMS 0.000790671 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 = 0.004215720 at pt 48 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.49981 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699289 0.712334 -0.368660 2 6 0 0.699286 -0.712340 -0.368654 3 6 0 1.872915 -1.412999 -0.116860 4 6 0 3.046981 -0.697328 0.167915 5 6 0 3.046983 0.697320 0.167909 6 6 0 1.872919 1.412992 -0.116872 7 6 0 -0.660481 1.318673 -0.495275 8 6 0 -0.660485 -1.318676 -0.495260 9 1 0 1.879709 -2.501133 -0.112515 10 1 0 3.961753 -1.241491 0.400534 11 1 0 3.961757 1.241482 0.400524 12 1 0 1.879717 2.501125 -0.112537 13 1 0 -0.759395 2.264871 0.068244 14 1 0 -0.759402 -2.264868 0.068268 15 16 0 -1.686043 0.000004 0.139671 16 1 0 -0.904899 1.595055 -1.538339 17 1 0 -0.904905 -1.595069 -1.538321 18 8 0 -1.613082 0.000012 1.583062 19 8 0 -2.983522 0.000002 -0.493582 --------------------------------------------------------------------- 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 1.494206 2.447450 3.744773 4.271926 3.817222 8 C 2.447450 1.494206 2.563240 3.817222 4.271926 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 2.174630 3.344012 4.526594 4.824216 4.117726 14 H 3.344012 2.174630 2.772912 4.117726 4.824215 15 S 2.540792 2.540792 3.837781 4.784202 4.784202 16 H 2.172731 3.043953 4.334195 4.876852 4.397111 17 H 3.043953 2.172732 3.125697 4.397111 4.876852 18 O 3.108647 3.108647 4.127773 4.919870 4.919869 19 O 3.753148 3.753148 5.071831 6.106621 6.106621 6 7 8 9 10 6 C 0.000000 7 C 2.563240 0.000000 8 C 3.744773 2.637348 0.000000 9 H 3.914133 4.603258 2.827947 0.000000 10 H 3.417194 5.359287 4.708874 2.486930 0.000000 11 H 2.158786 4.708874 5.359287 4.313385 2.482973 12 H 1.088163 2.827947 4.603258 5.002258 4.313385 13 H 2.772912 1.105725 3.628930 5.450903 5.890181 14 H 4.526593 3.628929 1.105725 2.655826 4.842211 15 S 3.837781 1.787127 1.787127 4.362782 5.788520 16 H 3.125698 1.106395 3.104445 5.154199 5.957309 17 H 4.334196 3.104445 1.106395 3.256985 5.250575 18 O 4.127771 2.639280 2.639281 4.618473 5.832537 19 O 5.071831 2.671220 2.671220 5.481962 7.111793 11 12 13 14 15 11 H 0.000000 12 H 2.486930 0.000000 13 H 4.842211 2.655825 0.000000 14 H 5.890180 5.450902 4.529739 0.000000 15 S 5.788519 4.362781 2.448143 2.448143 0.000000 16 H 5.250575 3.256986 1.746692 4.183463 2.443377 17 H 5.957310 5.154201 4.183463 1.746692 2.443377 18 O 5.832536 4.618471 2.855354 2.855355 1.445234 19 O 7.111793 5.481962 3.223666 3.223666 1.443767 16 17 18 19 16 H 0.000000 17 H 3.190124 0.000000 18 O 3.576148 3.576148 0.000000 19 O 2.820707 2.820706 2.488083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727923 0.7162861 0.6392791 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2504001527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936818126802E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207143 -0.000002930 0.001052450 2 6 0.000207142 0.000002940 0.001052455 3 6 0.000469596 0.000041492 -0.000143517 4 6 0.000796428 -0.000011808 -0.001533704 5 6 0.000796433 0.000011794 -0.001533720 6 6 0.000469601 -0.000041493 -0.000143542 7 6 0.000224860 0.000149014 0.001540048 8 6 0.000224858 -0.000148998 0.001540042 9 1 0.000038942 0.000003504 -0.000013165 10 1 0.000077192 0.000004331 -0.000227333 11 1 0.000077193 -0.000004333 -0.000227337 12 1 0.000038943 -0.000003505 -0.000013170 13 1 0.000027926 -0.000039692 0.000198665 14 1 0.000027925 0.000039693 0.000198663 15 16 -0.001110920 -0.000000001 0.000218016 16 1 0.000040638 0.000098858 0.000159043 17 1 0.000040639 -0.000098855 0.000159042 18 8 -0.003394749 -0.000000016 0.000191662 19 8 0.000740211 0.000000003 -0.002474599 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394749 RMS 0.000765934 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 = 0.004372094 at pt 48 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74411 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700546 0.712248 -0.361655 2 6 0 0.700543 -0.712254 -0.361648 3 6 0 1.875988 -1.412858 -0.117856 4 6 0 3.052315 -0.697335 0.157668 5 6 0 3.052317 0.697327 0.157663 6 6 0 1.875993 1.412850 -0.117868 7 6 0 -0.658921 1.319643 -0.484913 8 6 0 -0.658926 -1.319646 -0.484899 9 1 0 1.882771 -2.501001 -0.113595 10 1 0 3.968950 -1.241534 0.382733 11 1 0 3.968954 1.241524 0.382722 12 1 0 1.882779 2.500994 -0.113617 13 1 0 -0.757180 2.262461 0.084613 14 1 0 -0.757187 -2.262457 0.084638 15 16 0 -1.688724 0.000004 0.140183 16 1 0 -0.901860 1.603256 -1.526521 17 1 0 -0.901866 -1.603269 -1.526504 18 8 0 -1.630127 0.000012 1.584205 19 8 0 -2.979916 0.000002 -0.506110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424502 0.000000 3 C 2.440733 1.389946 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 1.389946 2.440733 2.825708 2.431571 1.404148 7 C 1.494079 2.447845 3.745271 4.272516 3.817522 8 C 2.447845 1.494079 2.563045 3.817522 4.272515 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 3.417138 2.156398 1.089507 12 H 2.158427 3.432807 3.913860 3.416244 2.166709 13 H 2.174231 3.342609 4.525764 4.824727 4.119133 14 H 3.342609 2.174230 2.774245 4.119132 4.824726 15 S 2.543175 2.543175 3.843167 4.792081 4.792080 16 H 2.172213 3.047328 4.335634 4.874907 4.392345 17 H 3.047329 2.172213 3.120419 4.392345 4.874907 18 O 3.118603 3.118604 4.145607 4.944347 4.944346 19 O 3.751527 3.751527 5.072151 6.108575 6.108575 6 7 8 9 10 6 C 0.000000 7 C 2.563045 0.000000 8 C 3.745271 2.639289 0.000000 9 H 3.913860 4.603846 2.827311 0.000000 10 H 3.417138 5.360003 4.709153 2.486915 0.000000 11 H 2.158803 4.709153 5.360003 4.313350 2.483058 12 H 1.088173 2.827311 4.603846 5.001995 4.313350 13 H 2.774245 1.105857 3.628427 5.449697 5.890939 14 H 4.525763 3.628427 1.105857 2.658116 4.844329 15 S 3.843166 1.786809 1.786809 4.367494 5.797372 16 H 3.120420 1.106527 3.112450 5.157078 5.955071 17 H 4.335635 3.112450 1.106527 3.249067 5.244129 18 O 4.145605 2.639302 2.639302 4.634441 5.859576 19 O 5.072151 2.670003 2.670003 5.482227 7.114647 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 4.844329 2.658115 0.000000 14 H 5.890938 5.449696 4.524918 0.000000 15 S 5.797371 4.367493 2.447360 2.447360 0.000000 16 H 5.244129 3.249068 1.746779 4.190524 2.442841 17 H 5.955072 5.157079 4.190525 1.746779 2.442841 18 O 5.859575 4.634438 2.851226 2.851226 1.445211 19 O 7.114647 5.482227 3.226178 3.226178 1.443908 16 17 18 19 16 H 0.000000 17 H 3.206525 0.000000 18 O 3.574546 3.574546 0.000000 19 O 2.816021 2.816021 2.488242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4755973 0.7145379 0.6375729 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1532322387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940687984669E-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=7.39D-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 0.000201589 -0.000002585 0.001013407 2 6 0.000201587 0.000002595 0.001013412 3 6 0.000447494 0.000040643 -0.000144695 4 6 0.000750371 -0.000011820 -0.001484282 5 6 0.000750376 0.000011806 -0.001484298 6 6 0.000447499 -0.000040644 -0.000144718 7 6 0.000217746 0.000144999 0.001504520 8 6 0.000217745 -0.000144982 0.001504513 9 1 0.000037090 0.000003435 -0.000013363 10 1 0.000071830 0.000004274 -0.000219519 11 1 0.000071831 -0.000004276 -0.000219521 12 1 0.000037090 -0.000003436 -0.000013366 13 1 0.000027483 -0.000040306 0.000194127 14 1 0.000027483 0.000040308 0.000194126 15 16 -0.001054574 0.000000001 0.000216567 16 1 0.000038778 0.000096686 0.000157006 17 1 0.000038778 -0.000096684 0.000157006 18 8 -0.003291027 -0.000000013 0.000159304 19 8 0.000760831 0.000000000 -0.002390225 ------------------------------------------------------------------- Cartesian Forces: Max 0.003291027 RMS 0.000741572 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 = 0.004540797 at pt 48 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.98841 # 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 0.712162 -0.354690 2 6 0 0.701803 -0.712168 -0.354683 3 6 0 1.879009 -1.412717 -0.118889 4 6 0 3.057506 -0.697344 0.147432 5 6 0 3.057508 0.697335 0.147426 6 6 0 1.879014 1.412710 -0.118901 7 6 0 -0.657361 1.320615 -0.474465 8 6 0 -0.657365 -1.320618 -0.474451 9 1 0 1.885779 -2.500870 -0.114723 10 1 0 3.975930 -1.241575 0.364984 11 1 0 3.975933 1.241565 0.364974 12 1 0 1.885787 2.500863 -0.114745 13 1 0 -0.754935 2.259951 0.101154 14 1 0 -0.754943 -2.259948 0.101179 15 16 0 -1.691344 0.000004 0.140705 16 1 0 -0.898879 1.611554 -1.514521 17 1 0 -0.898885 -1.611567 -1.514504 18 8 0 -1.647181 0.000012 1.585222 19 8 0 -2.976093 0.000002 -0.518607 --------------------------------------------------------------------- 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 2.431482 1.394679 0.000000 6 C 1.390030 2.440599 2.825427 2.431482 1.404115 7 C 1.493952 2.448240 3.745760 4.273073 3.817784 8 C 2.448240 1.493952 2.562831 3.817784 4.273072 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 2.173831 3.341162 4.524884 4.825188 4.120514 14 H 3.341162 2.173830 2.775596 4.120513 4.825188 15 S 2.545535 2.545535 3.848453 4.799782 4.799782 16 H 2.171705 3.050752 4.337127 4.872995 4.387581 17 H 3.050753 2.171705 3.115121 4.387581 4.872996 18 O 3.128602 3.128603 4.163390 4.968664 4.968663 19 O 3.749797 3.749797 5.072236 6.110173 6.110173 6 7 8 9 10 6 C 0.000000 7 C 2.562831 0.000000 8 C 3.745760 2.641233 0.000000 9 H 3.913588 4.604425 2.826656 0.000000 10 H 3.417079 5.360679 4.709386 2.486900 0.000000 11 H 2.158819 4.709387 5.360679 4.313314 2.483141 12 H 1.088182 2.826656 4.604425 5.001733 4.313314 13 H 2.775596 1.105989 3.627853 5.448431 5.891636 14 H 4.524884 3.627853 1.105989 2.660464 4.846424 15 S 3.848453 1.786497 1.786497 4.372119 5.806015 16 H 3.115122 1.106659 3.120530 5.160019 5.952869 17 H 4.337128 3.120530 1.106659 3.241081 5.237670 18 O 4.163388 2.639327 2.639328 4.650380 5.886416 19 O 5.072236 2.668799 2.668799 5.482271 7.117083 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 4.846424 2.660464 0.000000 14 H 5.891635 5.448430 4.519899 0.000000 15 S 5.806014 4.372118 2.446587 2.446587 0.000000 16 H 5.237670 3.241082 1.746868 4.197586 2.442308 17 H 5.952870 5.160020 4.197586 1.746868 2.442308 18 O 5.886415 4.650378 2.847084 2.847084 1.445192 19 O 7.117083 5.482271 3.228780 3.228780 1.444048 16 17 18 19 16 H 0.000000 17 H 3.223121 0.000000 18 O 3.572875 3.572875 0.000000 19 O 2.811364 2.811363 2.488394 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783018 0.7128300 0.6359077 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0580934477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000329 0.000000 0.000227 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944436211010E-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 0.000195874 -0.000002240 0.000975637 2 6 0.000195872 0.000002250 0.000975643 3 6 0.000425922 0.000039802 -0.000145138 4 6 0.000706171 -0.000011851 -0.001435890 5 6 0.000706175 0.000011837 -0.001435903 6 6 0.000425926 -0.000039804 -0.000145158 7 6 0.000210627 0.000140922 0.001468745 8 6 0.000210625 -0.000140906 0.001468739 9 1 0.000035273 0.000003368 -0.000013463 10 1 0.000066706 0.000004223 -0.000211916 11 1 0.000066706 -0.000004225 -0.000211917 12 1 0.000035274 -0.000003368 -0.000013466 13 1 0.000027002 -0.000040890 0.000189501 14 1 0.000027002 0.000040891 0.000189500 15 16 -0.001000374 0.000000000 0.000214186 16 1 0.000037011 0.000094444 0.000154904 17 1 0.000037011 -0.000094442 0.000154904 18 8 -0.003187697 -0.000000010 0.000127846 19 8 0.000778892 -0.000000003 -0.002306754 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187697 RMS 0.000717595 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 = 0.004722334 at pt 48 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23271 # 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 0.712075 -0.347764 2 6 0 0.703063 -0.712081 -0.347758 3 6 0 1.881976 -1.412577 -0.119956 4 6 0 3.062554 -0.697353 0.137206 5 6 0 3.062556 0.697344 0.137200 6 6 0 1.881981 1.412570 -0.119969 7 6 0 -0.655800 1.321589 -0.463933 8 6 0 -0.655805 -1.321592 -0.463919 9 1 0 1.888733 -2.500740 -0.115893 10 1 0 3.982694 -1.241616 0.347285 11 1 0 3.982697 1.241606 0.347275 12 1 0 1.888740 2.500733 -0.115916 13 1 0 -0.752662 2.257341 0.117863 14 1 0 -0.752669 -2.257337 0.117887 15 16 0 -1.693904 0.000004 0.141238 16 1 0 -0.895954 1.619948 -1.502341 17 1 0 -0.895960 -1.619961 -1.502324 18 8 0 -1.664240 0.000012 1.586109 19 8 0 -2.972056 0.000002 -0.531069 --------------------------------------------------------------------- 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 2.790854 2.408859 1.404080 0.000000 5 C 2.408859 2.790854 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 4.273599 3.818012 8 C 2.448636 1.493827 2.562601 3.818012 4.273599 9 H 3.432456 2.158443 1.088192 2.166592 3.416089 10 H 3.880201 3.394034 2.158832 1.089501 2.156468 11 H 3.394034 3.880201 3.417020 2.156468 1.089501 12 H 2.158443 3.432456 3.913318 3.416089 2.166592 13 H 2.173430 3.339671 4.523956 4.825605 4.121875 14 H 3.339671 2.173430 2.776967 4.121874 4.825604 15 S 2.547868 2.547868 3.853639 4.807309 4.807309 16 H 2.171208 3.054222 4.338674 4.871117 4.382818 17 H 3.054223 2.171208 3.109804 4.382818 4.871118 18 O 3.138636 3.138636 4.181114 4.992817 4.992816 19 O 3.747955 3.747955 5.072083 6.111417 6.111417 6 7 8 9 10 6 C 0.000000 7 C 2.562601 0.000000 8 C 3.746238 2.643181 0.000000 9 H 3.913318 4.604995 2.825984 0.000000 10 H 3.417020 5.361317 4.709577 2.486886 0.000000 11 H 2.158832 4.709577 5.361317 4.313278 2.483222 12 H 1.088192 2.825984 4.604995 5.001473 4.313278 13 H 2.776967 1.106120 3.627204 5.447104 5.892277 14 H 4.523956 3.627204 1.106120 2.662875 4.848502 15 S 3.853638 1.786192 1.786192 4.376657 5.814451 16 H 3.109804 1.106789 3.128681 5.163021 5.950703 17 H 4.338675 3.128681 1.106789 3.233029 5.231200 18 O 4.181113 2.639355 2.639355 4.666282 5.913052 19 O 5.072083 2.667610 2.667610 5.482094 7.119106 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 4.848502 2.662874 0.000000 14 H 5.892276 5.447104 4.514678 0.000000 15 S 5.814451 4.376656 2.445824 2.445824 0.000000 16 H 5.231201 3.233030 1.746958 4.204641 2.441781 17 H 5.950704 5.163022 4.204641 1.746958 2.441781 18 O 5.913051 4.666280 2.842931 2.842932 1.445176 19 O 7.119106 5.482094 3.231471 3.231470 1.444184 16 17 18 19 16 H 0.000000 17 H 3.239908 0.000000 18 O 3.571131 3.571132 0.000000 19 O 2.806741 2.806740 2.488539 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809089 0.7111624 0.6342831 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9650018763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948064740603E-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 0.000190079 -0.000001838 0.000939032 2 6 0.000190078 0.000001847 0.000939036 3 6 0.000404835 0.000038968 -0.000144996 4 6 0.000663794 -0.000011829 -0.001388439 5 6 0.000663798 0.000011815 -0.001388450 6 6 0.000404839 -0.000038969 -0.000145013 7 6 0.000203523 0.000136782 0.001432759 8 6 0.000203522 -0.000136766 0.001432753 9 1 0.000033498 0.000003300 -0.000013485 10 1 0.000061811 0.000004176 -0.000204507 11 1 0.000061812 -0.000004178 -0.000204509 12 1 0.000033499 -0.000003300 -0.000013488 13 1 0.000026489 -0.000041442 0.000184795 14 1 0.000026489 0.000041443 0.000184794 15 16 -0.000948214 0.000000000 0.000211112 16 1 0.000035332 0.000092140 0.000152737 17 1 0.000035333 -0.000092137 0.000152737 18 8 -0.003085001 -0.000000008 0.000097430 19 8 0.000794485 -0.000000004 -0.002224299 ------------------------------------------------------------------- Cartesian Forces: Max 0.003085001 RMS 0.000694009 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 = 0.004915788 at pt 48 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.47701 # 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 0.711988 -0.340876 2 6 0 0.704323 -0.711993 -0.340869 3 6 0 1.884888 -1.412439 -0.121055 4 6 0 3.067460 -0.697364 0.126988 5 6 0 3.067462 0.697355 0.126981 6 6 0 1.884893 1.412431 -0.121068 7 6 0 -0.654240 1.322563 -0.453319 8 6 0 -0.654244 -1.322566 -0.453305 9 1 0 1.891629 -2.500611 -0.117101 10 1 0 3.989245 -1.241656 0.329633 11 1 0 3.989249 1.241646 0.329622 12 1 0 1.891637 2.500604 -0.117124 13 1 0 -0.750362 2.254627 0.134735 14 1 0 -0.750370 -2.254623 0.134759 15 16 0 -1.696405 0.000004 0.141779 16 1 0 -0.893083 1.628433 -1.489980 17 1 0 -0.893089 -1.628446 -1.489962 18 8 0 -1.681298 0.000011 1.586863 19 8 0 -2.967805 0.000002 -0.543494 --------------------------------------------------------------------- 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 2.790980 2.409050 1.404042 0.000000 5 C 2.409050 2.790980 2.431302 1.394718 0.000000 6 C 1.390207 2.440335 2.824870 2.431302 1.404042 7 C 1.493702 2.449032 3.746706 4.274097 3.818206 8 C 2.449032 1.493702 2.562354 3.818206 4.274097 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 2.173030 3.338135 4.522980 4.825980 4.123220 14 H 3.338135 2.173030 2.778363 4.123220 4.825979 15 S 2.550174 2.550174 3.858723 4.814661 4.814660 16 H 2.170720 3.057738 4.340274 4.869273 4.378058 17 H 3.057738 2.170721 3.104468 4.378058 4.869273 18 O 3.148697 3.148697 4.198772 5.016800 5.016799 19 O 3.746001 3.746001 5.071694 6.112307 6.112307 6 7 8 9 10 6 C 0.000000 7 C 2.562354 0.000000 8 C 3.746706 2.645129 0.000000 9 H 3.913050 4.605556 2.825295 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 2.825295 4.605556 5.001215 4.313243 13 H 2.778363 1.106251 3.626477 5.445717 5.892865 14 H 4.522979 3.626477 1.106251 2.665351 4.850570 15 S 3.858722 1.785893 1.785893 4.381105 5.822682 16 H 3.104469 1.106918 3.136899 5.166084 5.948574 17 H 4.340275 3.136899 1.106918 3.224914 5.224722 18 O 4.198771 2.639382 2.639382 4.682138 5.939481 19 O 5.071694 2.666437 2.666436 5.481694 7.120717 11 12 13 14 15 11 H 0.000000 12 H 2.486873 0.000000 13 H 4.850570 2.665351 0.000000 14 H 5.892864 5.445716 4.509250 0.000000 15 S 5.822682 4.381105 2.445071 2.445071 0.000000 16 H 5.224722 3.224915 1.747050 4.211682 2.441259 17 H 5.948575 5.166085 4.211683 1.747050 2.441259 18 O 5.939480 4.682136 2.838769 2.838769 1.445163 19 O 7.120717 5.481694 3.234251 3.234251 1.444318 16 17 18 19 16 H 0.000000 17 H 3.256880 0.000000 18 O 3.569314 3.569314 0.000000 19 O 2.802159 2.802159 2.488679 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834217 0.7095350 0.6326988 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8739693364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951575511479E-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 0.000184198 -0.000001443 0.000903482 2 6 0.000184196 0.000001453 0.000903485 3 6 0.000384335 0.000038142 -0.000144351 4 6 0.000623138 -0.000011829 -0.001341896 5 6 0.000623140 0.000011816 -0.001341904 6 6 0.000384338 -0.000038143 -0.000144365 7 6 0.000196451 0.000132570 0.001396621 8 6 0.000196450 -0.000132554 0.001396616 9 1 0.000031767 0.000003234 -0.000013441 10 1 0.000057136 0.000004132 -0.000197272 11 1 0.000057136 -0.000004134 -0.000197273 12 1 0.000031767 -0.000003234 -0.000013443 13 1 0.000025950 -0.000041961 0.000180015 14 1 0.000025950 0.000041962 0.000180014 15 16 -0.000898042 0.000000000 0.000207464 16 1 0.000033731 0.000089772 0.000150513 17 1 0.000033731 -0.000089770 0.000150513 18 8 -0.002983133 -0.000000005 0.000068137 19 8 0.000807763 -0.000000006 -0.002142915 ------------------------------------------------------------------- Cartesian Forces: Max 0.002983133 RMS 0.000670822 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 = 0.005123816 at pt 48 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72131 # 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 0.711900 -0.334023 2 6 0 0.705583 -0.711906 -0.334016 3 6 0 1.887744 -1.412301 -0.122185 4 6 0 3.072226 -0.697375 0.116778 5 6 0 3.072228 0.697366 0.116772 6 6 0 1.887748 1.412293 -0.122198 7 6 0 -0.652680 1.323536 -0.442623 8 6 0 -0.652684 -1.323539 -0.442609 9 1 0 1.894466 -2.500483 -0.118344 10 1 0 3.995587 -1.241695 0.312025 11 1 0 3.995591 1.241685 0.312014 12 1 0 1.894474 2.500476 -0.118367 13 1 0 -0.748038 2.251807 0.151766 14 1 0 -0.748045 -2.251803 0.151790 15 16 0 -1.698847 0.000004 0.142327 16 1 0 -0.890265 1.637008 -1.477438 17 1 0 -0.890271 -1.637021 -1.477420 18 8 0 -1.698352 0.000011 1.587482 19 8 0 -2.963341 0.000002 -0.555877 --------------------------------------------------------------------- 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 1.404002 0.000000 5 C 2.409238 2.791105 2.431213 1.394741 0.000000 6 C 1.390299 2.440206 2.824594 2.431213 1.404002 7 C 1.493578 2.449428 3.747164 4.274569 3.818370 8 C 2.449428 1.493578 2.562094 3.818370 4.274568 9 H 3.432108 2.158464 1.088210 2.166472 3.415940 10 H 3.880467 3.394432 2.158853 1.089495 2.156542 11 H 3.394432 3.880467 3.416897 2.156542 1.089495 12 H 2.158464 3.432108 3.912784 3.415940 2.166472 13 H 2.172631 3.336554 4.521956 4.826315 4.124554 14 H 3.336554 2.172630 2.779786 4.124554 4.826314 15 S 2.552450 2.552450 3.863704 4.821839 4.821839 16 H 2.170244 3.061297 4.341927 4.867463 4.373303 17 H 3.061297 2.170244 3.099117 4.373303 4.867464 18 O 3.158778 3.158778 4.216357 5.040608 5.040608 19 O 3.743933 3.743933 5.071066 6.112844 6.112844 6 7 8 9 10 6 C 0.000000 7 C 2.562094 0.000000 8 C 3.747164 2.647075 0.000000 9 H 3.912784 4.606109 2.824592 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 2.824592 4.606109 5.000959 4.313207 13 H 2.779786 1.106381 3.625669 5.444268 5.893404 14 H 4.521955 3.625669 1.106381 2.667898 4.852632 15 S 3.863703 1.785601 1.785601 4.385463 5.830711 16 H 3.099117 1.107047 3.145179 5.169206 5.946482 17 H 4.341927 3.145179 1.107047 3.216740 5.218237 18 O 4.216356 2.639408 2.639408 4.697942 5.965698 19 O 5.071066 2.665281 2.665281 5.481072 7.121919 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 4.852632 2.667898 0.000000 14 H 5.893404 5.444267 4.503610 0.000000 15 S 5.830711 4.385462 2.444330 2.444330 0.000000 16 H 5.218237 3.216740 1.747144 4.218704 2.440743 17 H 5.946483 5.169207 4.218704 1.747144 2.440743 18 O 5.965698 4.697940 2.834600 2.834601 1.445155 19 O 7.121919 5.481072 3.237121 3.237121 1.444449 16 17 18 19 16 H 0.000000 17 H 3.274028 0.000000 18 O 3.567421 3.567421 0.000000 19 O 2.797625 2.797625 2.488812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858425 0.7079476 0.6311545 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7850064209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954970465683E-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 0.000178244 -0.000001089 0.000868916 2 6 0.000178243 0.000001098 0.000868918 3 6 0.000364461 0.000037325 -0.000143280 4 6 0.000584128 -0.000011870 -0.001296211 5 6 0.000584131 0.000011857 -0.001296222 6 6 0.000364463 -0.000037327 -0.000143294 7 6 0.000189435 0.000128315 0.001360368 8 6 0.000189435 -0.000128301 0.001360364 9 1 0.000030082 0.000003168 -0.000013347 10 1 0.000052672 0.000004091 -0.000190203 11 1 0.000052672 -0.000004093 -0.000190205 12 1 0.000030083 -0.000003168 -0.000013349 13 1 0.000025389 -0.000042444 0.000175170 14 1 0.000025389 0.000042445 0.000175168 15 16 -0.000849793 0.000000002 0.000203379 16 1 0.000032201 0.000087344 0.000148233 17 1 0.000032202 -0.000087342 0.000148233 18 8 -0.002882240 -0.000000006 0.000040058 19 8 0.000818804 -0.000000006 -0.002062694 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882240 RMS 0.000648037 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 = 0.005345471 at pt 48 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96561 # 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 0.711813 -0.327204 2 6 0 0.706839 -0.711819 -0.327197 3 6 0 1.890542 -1.412165 -0.123343 4 6 0 3.076852 -0.697387 0.106576 5 6 0 3.076854 0.697378 0.106570 6 6 0 1.890546 1.412157 -0.123356 7 6 0 -0.651121 1.324508 -0.431847 8 6 0 -0.651126 -1.324510 -0.431833 9 1 0 1.897244 -2.500357 -0.119619 10 1 0 4.001720 -1.241733 0.294460 11 1 0 4.001724 1.241723 0.294449 12 1 0 1.897252 2.500349 -0.119643 13 1 0 -0.745690 2.248879 0.168953 14 1 0 -0.745697 -2.248875 0.168977 15 16 0 -1.701230 0.000004 0.142882 16 1 0 -0.887498 1.645668 -1.464715 17 1 0 -0.887503 -1.645680 -1.464698 18 8 0 -1.715396 0.000011 1.587962 19 8 0 -2.958664 0.000002 -0.568216 --------------------------------------------------------------------- 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 2.824322 2.431125 1.403959 7 C 1.493456 2.449824 3.747613 4.275014 3.818506 8 C 2.449824 1.493456 2.561820 3.818506 4.275014 9 H 3.431936 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 3.431936 3.912521 3.415867 2.166411 13 H 2.172232 3.334927 4.520884 4.826614 4.125880 14 H 3.334927 2.172232 2.781239 4.125880 4.826613 15 S 2.554694 2.554694 3.868581 4.828844 4.828844 16 H 2.169777 3.064898 4.343630 4.865689 4.368555 17 H 3.064898 2.169777 3.093751 4.368555 4.865689 18 O 3.168873 3.168874 4.233863 5.064238 5.064237 19 O 3.741751 3.741751 5.070200 6.113031 6.113031 6 7 8 9 10 6 C 0.000000 7 C 2.561820 0.000000 8 C 3.747613 2.649019 0.000000 9 H 3.912521 4.606652 2.823877 0.000000 10 H 3.416835 5.363026 4.709918 2.486848 0.000000 11 H 2.158861 4.709918 5.363026 4.313171 2.483456 12 H 1.088219 2.823877 4.606652 5.000706 4.313171 13 H 2.781239 1.106511 3.624776 5.442758 5.893897 14 H 4.520884 3.624776 1.106511 2.670518 4.854693 15 S 3.868580 1.785316 1.785316 4.389729 5.838538 16 H 3.093752 1.107174 3.153518 5.172387 5.944429 17 H 4.343631 3.153518 1.107174 3.208508 5.211748 18 O 4.233862 2.639432 2.639432 4.713687 5.991702 19 O 5.070200 2.664145 2.664145 5.480226 7.122715 11 12 13 14 15 11 H 0.000000 12 H 2.486848 0.000000 13 H 4.854694 2.670518 0.000000 14 H 5.893897 5.442757 4.497754 0.000000 15 S 5.838537 4.389728 2.443599 2.443599 0.000000 16 H 5.211748 3.208509 1.747240 4.225697 2.440233 17 H 5.944429 5.172388 4.225697 1.747240 2.440233 18 O 5.991701 4.713685 2.830428 2.830428 1.445149 19 O 7.122715 5.480226 3.240081 3.240081 1.444577 16 17 18 19 16 H 0.000000 17 H 3.291348 0.000000 18 O 3.565451 3.565451 0.000000 19 O 2.793145 2.793144 2.488940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881738 0.7064001 0.6296498 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6981202580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958251548288E-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 0.000172325 -0.000000614 0.000835293 2 6 0.000172325 0.000000623 0.000835296 3 6 0.000345044 0.000036514 -0.000141888 4 6 0.000546808 -0.000011794 -0.001251342 5 6 0.000546811 0.000011781 -0.001251351 6 6 0.000345047 -0.000036516 -0.000141901 7 6 0.000182478 0.000124007 0.001324048 8 6 0.000182477 -0.000123992 0.001324043 9 1 0.000028447 0.000003103 -0.000013212 10 1 0.000048412 0.000004053 -0.000183294 11 1 0.000048412 -0.000004055 -0.000183295 12 1 0.000028448 -0.000003104 -0.000013214 13 1 0.000024811 -0.000042892 0.000170265 14 1 0.000024811 0.000042893 0.000170264 15 16 -0.000803407 0.000000001 0.000198943 16 1 0.000030739 0.000084865 0.000145903 17 1 0.000030739 -0.000084863 0.000145903 18 8 -0.002782442 -0.000000005 0.000013224 19 8 0.000827714 -0.000000006 -0.001983687 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782442 RMS 0.000625656 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 = 0.005582427 at pt 48 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.20991 # 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 0.711726 -0.320419 2 6 0 0.708093 -0.711732 -0.320412 3 6 0 1.893281 -1.412030 -0.124528 4 6 0 3.081337 -0.697401 0.096383 5 6 0 3.081340 0.697391 0.096377 6 6 0 1.893285 1.412022 -0.124541 7 6 0 -0.649565 1.325477 -0.420993 8 6 0 -0.649569 -1.325479 -0.420979 9 1 0 1.899961 -2.500231 -0.120924 10 1 0 4.007647 -1.241771 0.276938 11 1 0 4.007651 1.241760 0.276927 12 1 0 1.899969 2.500223 -0.120948 13 1 0 -0.743319 2.245840 0.186292 14 1 0 -0.743327 -2.245835 0.186315 15 16 0 -1.703553 0.000004 0.143443 16 1 0 -0.884781 1.654409 -1.451812 17 1 0 -0.884787 -1.654422 -1.451795 18 8 0 -1.732428 0.000011 1.588302 19 8 0 -2.953776 0.000002 -0.580509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423458 0.000000 3 C 2.439954 1.390488 0.000000 4 C 2.791351 2.409608 1.403914 0.000000 5 C 2.409608 2.791351 2.431037 1.394792 0.000000 6 C 1.390488 2.439954 2.824052 2.431037 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 2.171835 3.333253 4.519765 4.826878 4.127202 14 H 3.333253 2.171835 2.782724 4.127202 4.826877 15 S 2.556905 2.556905 3.873353 4.835676 4.835676 16 H 2.169322 3.068540 4.345383 4.863950 4.363815 17 H 3.068540 2.169322 3.088373 4.363815 4.863951 18 O 3.178978 3.178979 4.251283 5.087685 5.087684 19 O 3.739452 3.739452 5.069094 6.112868 6.112868 6 7 8 9 10 6 C 0.000000 7 C 2.561535 0.000000 8 C 3.748053 2.650956 0.000000 9 H 3.912260 4.607186 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 2.483530 12 H 1.088228 2.823150 4.607186 5.000454 4.313136 13 H 2.782724 1.106640 3.623795 5.441186 5.894347 14 H 4.519765 3.623795 1.106640 2.673215 4.856759 15 S 3.873352 1.785037 1.785037 4.393902 5.846164 16 H 3.088374 1.107299 3.161910 5.175624 5.942414 17 H 4.345384 3.161911 1.107299 3.200223 5.205258 18 O 4.251282 2.639453 2.639454 4.729367 6.017488 19 O 5.069094 2.663028 2.663028 5.479155 7.123106 11 12 13 14 15 11 H 0.000000 12 H 2.486837 0.000000 13 H 4.856760 2.673215 0.000000 14 H 5.894347 5.441185 4.491675 0.000000 15 S 5.846164 4.393902 2.442881 2.442881 0.000000 16 H 5.205258 3.200224 1.747337 4.232656 2.439730 17 H 5.942415 5.175625 4.232656 1.747337 2.439730 18 O 6.017487 4.729365 2.826254 2.826254 1.445147 19 O 7.123106 5.479156 3.243130 3.243130 1.444702 16 17 18 19 16 H 0.000000 17 H 3.308831 0.000000 18 O 3.563401 3.563401 0.000000 19 O 2.788723 2.788723 2.489062 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904176 0.7048923 0.6281844 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6133172971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961420706563E-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 0.000166380 -0.000000173 0.000802554 2 6 0.000166379 0.000000182 0.000802556 3 6 0.000326259 0.000035714 -0.000140191 4 6 0.000511044 -0.000011751 -0.001207288 5 6 0.000511046 0.000011738 -0.001207295 6 6 0.000326261 -0.000035715 -0.000140201 7 6 0.000175594 0.000119665 0.001287697 8 6 0.000175593 -0.000119652 0.001287694 9 1 0.000026862 0.000003039 -0.000013043 10 1 0.000044350 0.000004015 -0.000176534 11 1 0.000044350 -0.000004017 -0.000176535 12 1 0.000026862 -0.000003040 -0.000013043 13 1 0.000024219 -0.000043302 0.000165311 14 1 0.000024219 0.000043303 0.000165310 15 16 -0.000758832 0.000000000 0.000194232 16 1 0.000029340 0.000082337 0.000143525 17 1 0.000029339 -0.000082335 0.000143525 18 8 -0.002683835 -0.000000003 -0.000012319 19 8 0.000834571 -0.000000006 -0.001905956 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683835 RMS 0.000603682 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 = 0.005835259 at pt 48 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45421 # 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 0.711639 -0.313667 2 6 0 0.709342 -0.711645 -0.313660 3 6 0 1.895960 -1.411896 -0.125740 4 6 0 3.085684 -0.697414 0.086198 5 6 0 3.085686 0.697405 0.086192 6 6 0 1.895965 1.411889 -0.125753 7 6 0 -0.648011 1.326442 -0.410061 8 6 0 -0.648015 -1.326444 -0.410047 9 1 0 1.902615 -2.500107 -0.122257 10 1 0 4.013370 -1.241807 0.259457 11 1 0 4.013374 1.241796 0.259446 12 1 0 1.902624 2.500099 -0.122281 13 1 0 -0.740928 2.242688 0.203777 14 1 0 -0.740935 -2.242683 0.203801 15 16 0 -1.705817 0.000004 0.144008 16 1 0 -0.882113 1.663230 -1.438729 17 1 0 -0.882119 -1.663242 -1.438711 18 8 0 -1.749442 0.000011 1.588498 19 8 0 -2.948677 0.000002 -0.592751 --------------------------------------------------------------------- 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 2.409790 1.403868 0.000000 5 C 2.409790 2.791472 2.430949 1.394819 0.000000 6 C 1.390586 2.439831 2.823785 2.430949 1.403868 7 C 1.493214 2.450612 3.748483 4.275833 3.818697 8 C 2.450612 1.493214 2.561239 3.818697 4.275833 9 H 3.431595 2.158502 1.088237 2.166288 3.415727 10 H 3.880851 3.395016 2.158873 1.089488 2.156655 11 H 3.395016 3.880851 3.416708 2.156655 1.089488 12 H 2.158502 3.431595 3.912003 3.415727 2.166288 13 H 2.171439 3.331532 4.518600 4.827109 4.128523 14 H 3.331532 2.171439 2.784245 4.128523 4.827109 15 S 2.559082 2.559082 3.878019 4.842336 4.842336 16 H 2.168877 3.072221 4.347187 4.862248 4.359086 17 H 3.072221 2.168877 3.082985 4.359086 4.862249 18 O 3.189088 3.189088 4.268613 5.110945 5.110944 19 O 3.737036 3.737036 5.067748 6.112355 6.112355 6 7 8 9 10 6 C 0.000000 7 C 2.561239 0.000000 8 C 3.748483 2.652887 0.000000 9 H 3.912003 4.607712 2.822415 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 2.822415 4.607712 5.000206 4.313101 13 H 2.784245 1.106768 3.622722 5.439551 5.894756 14 H 4.518599 3.622722 1.106768 2.675994 4.858834 15 S 3.878018 1.784765 1.784765 4.397981 5.853591 16 H 3.082985 1.107423 3.170353 5.178917 5.940440 17 H 4.347187 3.170353 1.107423 3.191887 5.198769 18 O 4.268612 2.639471 2.639472 4.744977 6.043052 19 O 5.067748 2.661933 2.661933 5.477860 7.123093 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 4.858834 2.675993 0.000000 14 H 5.894756 5.439551 4.485370 0.000000 15 S 5.853591 4.397981 2.442174 2.442174 0.000000 16 H 5.198769 3.191887 1.747435 4.239574 2.439234 17 H 5.940441 5.178918 4.239574 1.747435 2.439234 18 O 6.043051 4.744975 2.822083 2.822083 1.445149 19 O 7.123093 5.477860 3.246268 3.246268 1.444823 16 17 18 19 16 H 0.000000 17 H 3.326471 0.000000 18 O 3.561272 3.561272 0.000000 19 O 2.784365 2.784365 2.489179 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925759 0.7034241 0.6267582 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5306027653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964479888627E-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 0.000160447 0.000000282 0.000770668 2 6 0.000160447 -0.000000274 0.000770671 3 6 0.000308053 0.000034922 -0.000138239 4 6 0.000476820 -0.000011691 -0.001164029 5 6 0.000476821 0.000011679 -0.001164035 6 6 0.000308054 -0.000034924 -0.000138247 7 6 0.000168791 0.000115300 0.001251353 8 6 0.000168791 -0.000115286 0.001251350 9 1 0.000025327 0.000002976 -0.000012844 10 1 0.000040479 0.000003980 -0.000169920 11 1 0.000040479 -0.000003981 -0.000169920 12 1 0.000025327 -0.000002976 -0.000012845 13 1 0.000023615 -0.000043673 0.000160312 14 1 0.000023614 0.000043674 0.000160310 15 16 -0.000716022 0.000000001 0.000189305 16 1 0.000028000 0.000079764 0.000141103 17 1 0.000028000 -0.000079762 0.000141103 18 8 -0.002586501 -0.000000003 -0.000036549 19 8 0.000839458 -0.000000008 -0.001829547 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586501 RMS 0.000582116 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 = 0.006105239 at pt 48 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.69851 # 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 0.711553 -0.306947 2 6 0 0.710586 -0.711559 -0.306940 3 6 0 1.898579 -1.411764 -0.126976 4 6 0 3.089892 -0.697429 0.076023 5 6 0 3.089894 0.697419 0.076016 6 6 0 1.898584 1.411757 -0.126990 7 6 0 -0.646460 1.327403 -0.399053 8 6 0 -0.646464 -1.327405 -0.399039 9 1 0 1.905207 -2.499984 -0.123617 10 1 0 4.018890 -1.241843 0.242018 11 1 0 4.018894 1.241831 0.242006 12 1 0 1.905216 2.499977 -0.123641 13 1 0 -0.738517 2.239419 0.221406 14 1 0 -0.738524 -2.239415 0.221429 15 16 0 -1.708023 0.000004 0.144578 16 1 0 -0.879495 1.672125 -1.425464 17 1 0 -0.879501 -1.672137 -1.425447 18 8 0 -1.766437 0.000011 1.588550 19 8 0 -2.943368 0.000002 -0.604941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423112 0.000000 3 C 2.439711 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 2.439711 2.823521 2.430862 1.403820 7 C 1.493096 2.451004 3.748904 4.276209 3.818758 8 C 2.451004 1.493096 2.560933 3.818758 4.276209 9 H 3.431428 2.158517 1.088245 2.166227 3.415659 10 H 3.880976 3.395206 2.158876 1.089485 2.156693 11 H 3.395206 3.880976 3.416644 2.156693 1.089485 12 H 2.158517 3.431428 3.911748 3.415659 2.166227 13 H 2.171045 3.329763 4.517387 4.827310 4.129846 14 H 3.329763 2.171045 2.785804 4.129846 4.827310 15 S 2.561222 2.561222 3.882577 4.848824 4.848824 16 H 2.168443 3.075939 4.349039 4.860584 4.354370 17 H 3.075939 2.168443 3.077588 4.354370 4.860584 18 O 3.199197 3.199197 4.285847 5.134014 5.134013 19 O 3.734502 3.734502 5.066161 6.111493 6.111493 6 7 8 9 10 6 C 0.000000 7 C 2.560933 0.000000 8 C 3.748904 2.654808 0.000000 9 H 3.911748 4.608228 2.821671 0.000000 10 H 3.416644 5.364464 4.709968 2.486818 0.000000 11 H 2.158876 4.709968 5.364464 4.313066 2.483674 12 H 1.088245 2.821671 4.608228 4.999961 4.313066 13 H 2.785804 1.106896 3.621555 5.437855 5.895127 14 H 4.517387 3.621555 1.106896 2.678856 4.860921 15 S 3.882577 1.784500 1.784500 4.401966 5.860819 16 H 3.077588 1.107546 3.178841 5.182264 5.938507 17 H 4.349039 3.178841 1.107546 3.183503 5.192284 18 O 4.285847 2.639486 2.639486 4.760512 6.068390 19 O 5.066161 2.660859 2.660859 5.476339 7.122678 11 12 13 14 15 11 H 0.000000 12 H 2.486818 0.000000 13 H 4.860922 2.678856 0.000000 14 H 5.895127 5.437854 4.478834 0.000000 15 S 5.860819 4.401965 2.441481 2.441481 0.000000 16 H 5.192284 3.183504 1.747535 4.246442 2.438745 17 H 5.938508 5.182265 4.246442 1.747535 2.438745 18 O 6.068390 4.760510 2.817917 2.817917 1.445154 19 O 7.122678 5.476339 3.249494 3.249494 1.444942 16 17 18 19 16 H 0.000000 17 H 3.344261 0.000000 18 O 3.559061 3.559061 0.000000 19 O 2.780076 2.780076 2.489291 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946506 0.7019954 0.6253709 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4499811591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000284 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967431041518E-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 0.000154538 0.000000742 0.000739608 2 6 0.000154538 -0.000000734 0.000739609 3 6 0.000290437 0.000034141 -0.000136063 4 6 0.000444089 -0.000011625 -0.001121557 5 6 0.000444091 0.000011613 -0.001121562 6 6 0.000290439 -0.000034143 -0.000136072 7 6 0.000162076 0.000110921 0.001215048 8 6 0.000162076 -0.000110907 0.001215045 9 1 0.000023844 0.000002914 -0.000012621 10 1 0.000036794 0.000003945 -0.000163447 11 1 0.000036794 -0.000003946 -0.000163448 12 1 0.000023844 -0.000002914 -0.000012623 13 1 0.000023001 -0.000044004 0.000155275 14 1 0.000023001 0.000044005 0.000155274 15 16 -0.000674933 0.000000001 0.000184206 16 1 0.000026718 0.000077152 0.000138639 17 1 0.000026718 -0.000077150 0.000138639 18 8 -0.002490511 -0.000000001 -0.000059451 19 8 0.000842448 -0.000000008 -0.001754500 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490511 RMS 0.000560958 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 = 0.006393403 at pt 48 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94281 # 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 0.711467 -0.300259 2 6 0 0.711824 -0.711473 -0.300252 3 6 0 1.901136 -1.411634 -0.128237 4 6 0 3.093961 -0.697444 0.065856 5 6 0 3.093963 0.697434 0.065849 6 6 0 1.901141 1.411627 -0.128251 7 6 0 -0.644912 1.328357 -0.387971 8 6 0 -0.644916 -1.328359 -0.387957 9 1 0 1.907736 -2.499863 -0.125002 10 1 0 4.024208 -1.241877 0.224620 11 1 0 4.024212 1.241866 0.224608 12 1 0 1.907744 2.499856 -0.125025 13 1 0 -0.736086 2.236033 0.239173 14 1 0 -0.736093 -2.236028 0.239196 15 16 0 -1.710169 0.000004 0.145151 16 1 0 -0.876924 1.681091 -1.412019 17 1 0 -0.876930 -1.681103 -1.412002 18 8 0 -1.783408 0.000011 1.588456 19 8 0 -2.937849 0.000002 -0.617077 --------------------------------------------------------------------- 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 2.451394 3.749317 4.276564 3.818796 8 C 2.451394 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 2.170654 3.327945 4.516128 4.827483 4.131175 14 H 3.327945 2.170654 2.787403 4.131175 4.827482 15 S 2.563325 2.563325 3.887028 4.855140 4.855140 16 H 2.168020 3.079693 4.350938 4.858958 4.349669 17 H 3.079693 2.168020 3.072184 4.349669 4.858958 18 O 3.209301 3.209301 4.302981 5.156887 5.156887 19 O 3.731848 3.731848 5.064332 6.110283 6.110283 6 7 8 9 10 6 C 0.000000 7 C 2.560619 0.000000 8 C 3.749317 2.656716 0.000000 9 H 3.911497 4.608735 2.820922 0.000000 10 H 3.416579 5.364890 4.709930 2.486809 0.000000 11 H 2.158879 4.709930 5.364890 4.313031 2.483743 12 H 1.088254 2.820922 4.608735 4.999719 4.313031 13 H 2.787403 1.107022 3.620290 5.436096 5.895462 14 H 4.516128 3.620290 1.107022 2.681806 4.863025 15 S 3.887028 1.784241 1.784241 4.405854 5.867850 16 H 3.072184 1.107667 3.187369 5.185665 5.936617 17 H 4.350939 3.187369 1.107667 3.175075 5.185807 18 O 4.302981 2.639496 2.639496 4.775966 6.093500 19 O 5.064332 2.659808 2.659808 5.474591 7.121864 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 4.863025 2.681805 0.000000 14 H 5.895461 5.436095 4.472062 0.000000 15 S 5.867850 4.405854 2.440801 2.440801 0.000000 16 H 5.185807 3.175075 1.747636 4.253254 2.438264 17 H 5.936617 5.185666 4.253254 1.747636 2.438264 18 O 6.093499 4.775965 2.813760 2.813760 1.445161 19 O 7.121864 5.474591 3.252808 3.252808 1.445056 16 17 18 19 16 H 0.000000 17 H 3.362193 0.000000 18 O 3.556767 3.556767 0.000000 19 O 2.775861 2.775861 2.489398 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966435 0.7006060 0.6240222 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3714562770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970276109331E-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 0.000148667 0.000001207 0.000709351 2 6 0.000148666 -0.000001199 0.000709353 3 6 0.000273408 0.000033371 -0.000133692 4 6 0.000412817 -0.000011548 -0.001079865 5 6 0.000412818 0.000011537 -0.001079870 6 6 0.000273409 -0.000033372 -0.000133699 7 6 0.000155456 0.000106537 0.001178812 8 6 0.000155455 -0.000106525 0.001178810 9 1 0.000022412 0.000002852 -0.000012379 10 1 0.000033290 0.000003911 -0.000157113 11 1 0.000033290 -0.000003913 -0.000157114 12 1 0.000022412 -0.000002852 -0.000012380 13 1 0.000022379 -0.000044295 0.000150206 14 1 0.000022378 0.000044296 0.000150205 15 16 -0.000635525 0.000000001 0.000178973 16 1 0.000025490 0.000074504 0.000136135 17 1 0.000025490 -0.000074502 0.000136135 18 8 -0.002395922 -0.000000002 -0.000081021 19 8 0.000843612 -0.000000007 -0.001680848 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395922 RMS 0.000540207 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 = 0.006701107 at pt 48 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.18711 # 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 0.711382 -0.293602 2 6 0 0.713055 -0.711388 -0.293595 3 6 0 1.903631 -1.411506 -0.129522 4 6 0 3.097892 -0.697459 0.055699 5 6 0 3.097894 0.697450 0.055692 6 6 0 1.903636 1.411498 -0.129536 7 6 0 -0.643367 1.329305 -0.376815 8 6 0 -0.643372 -1.329306 -0.376801 9 1 0 1.910199 -2.499744 -0.126410 10 1 0 4.029325 -1.241911 0.207263 11 1 0 4.029329 1.241900 0.207252 12 1 0 1.910208 2.499736 -0.126434 13 1 0 -0.733637 2.232527 0.257075 14 1 0 -0.733645 -2.232522 0.257098 15 16 0 -1.712256 0.000004 0.145728 16 1 0 -0.874401 1.690124 -1.398394 17 1 0 -0.874406 -1.690136 -1.398376 18 8 0 -1.800353 0.000011 1.588213 19 8 0 -2.932120 0.000002 -0.629154 --------------------------------------------------------------------- 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 2.823005 2.430692 1.403720 7 C 1.492864 2.451782 3.749720 4.276899 3.818814 8 C 2.451782 1.492864 2.560298 3.818814 4.276898 9 H 3.431098 2.158547 1.088262 2.166104 3.415527 10 H 3.881218 3.395579 2.158880 1.089480 2.156770 11 H 3.395579 3.881218 3.416515 2.156770 1.089480 12 H 2.158547 3.431098 3.911249 3.415527 2.166104 13 H 2.170266 3.326078 4.514822 4.827628 4.132512 14 H 3.326078 2.170266 2.789044 4.132512 4.827628 15 S 2.565389 2.565389 3.891371 4.861285 4.861284 16 H 2.167608 3.083481 4.352885 4.857370 4.344985 17 H 3.083481 2.167608 3.066776 4.344985 4.857371 18 O 3.219396 3.219396 4.320010 5.179562 5.179562 19 O 3.729072 3.729072 5.062260 6.108725 6.108725 6 7 8 9 10 6 C 0.000000 7 C 2.560298 0.000000 8 C 3.749720 2.658611 0.000000 9 H 3.911249 4.609232 2.820167 0.000000 10 H 3.416515 5.365291 4.709869 2.486801 0.000000 11 H 2.158880 4.709869 5.365291 4.312997 2.483811 12 H 1.088262 2.820167 4.609232 4.999481 4.312997 13 H 2.789044 1.107148 3.618923 5.434273 5.895763 14 H 4.514822 3.618923 1.107148 2.684846 4.865149 15 S 3.891370 1.783989 1.783989 4.409647 5.874683 16 H 3.066776 1.107786 3.195933 5.189117 5.934770 17 H 4.352885 3.195933 1.107786 3.166606 5.179340 18 O 4.320010 2.639502 2.639502 4.791336 6.118377 19 O 5.062260 2.658780 2.658780 5.472617 7.120650 11 12 13 14 15 11 H 0.000000 12 H 2.486801 0.000000 13 H 4.865149 2.684846 0.000000 14 H 5.895762 5.434273 4.465049 0.000000 15 S 5.874683 4.409646 2.440134 2.440134 0.000000 16 H 5.179340 3.166606 1.747739 4.260002 2.437790 17 H 5.934770 5.189118 4.260002 1.747739 2.437790 18 O 6.118377 4.791336 2.809615 2.809615 1.445172 19 O 7.120650 5.472617 3.256209 3.256209 1.445168 16 17 18 19 16 H 0.000000 17 H 3.380260 0.000000 18 O 3.554390 3.554390 0.000000 19 O 2.771724 2.771724 2.489501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985564 0.6992559 0.6227120 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2950318707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973017030761E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-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 0.000142855 0.000001696 0.000679879 2 6 0.000142855 -0.000001689 0.000679880 3 6 0.000256936 0.000032608 -0.000131150 4 6 0.000382978 -0.000011436 -0.001038950 5 6 0.000382979 0.000011425 -0.001038955 6 6 0.000256937 -0.000032609 -0.000131156 7 6 0.000148939 0.000102162 0.001142676 8 6 0.000148938 -0.000102150 0.001142674 9 1 0.000021029 0.000002792 -0.000012117 10 1 0.000029966 0.000003876 -0.000150915 11 1 0.000029966 -0.000003878 -0.000150915 12 1 0.000021029 -0.000002793 -0.000012118 13 1 0.000021750 -0.000044542 0.000145110 14 1 0.000021750 0.000044543 0.000145109 15 16 -0.000597794 0.000000001 0.000173626 16 1 0.000024318 0.000071825 0.000133593 17 1 0.000024318 -0.000071824 0.000133593 18 8 -0.002302783 -0.000000001 -0.000101252 19 8 0.000843034 -0.000000007 -0.001608611 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302783 RMS 0.000519862 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 = 0.007029487 at pt 48 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43141 # 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 0.711298 -0.286977 2 6 0 0.714279 -0.711303 -0.286970 3 6 0 1.906062 -1.411380 -0.130830 4 6 0 3.101685 -0.697475 0.045551 5 6 0 3.101687 0.697465 0.045545 6 6 0 1.906067 1.411372 -0.130843 7 6 0 -0.641827 1.330244 -0.365587 8 6 0 -0.641831 -1.330246 -0.365574 9 1 0 1.912597 -2.499627 -0.127841 10 1 0 4.034244 -1.241944 0.189948 11 1 0 4.034248 1.241932 0.189936 12 1 0 1.912606 2.499619 -0.127866 13 1 0 -0.731172 2.228898 0.275107 14 1 0 -0.731179 -2.228893 0.275130 15 16 0 -1.714285 0.000004 0.146308 16 1 0 -0.871924 1.699221 -1.384587 17 1 0 -0.871930 -1.699233 -1.384570 18 8 0 -1.817266 0.000011 1.587820 19 8 0 -2.926183 0.000002 -0.641171 --------------------------------------------------------------------- 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 2.791937 2.410492 1.403668 0.000000 5 C 2.410492 2.791937 2.430608 1.394941 0.000000 6 C 1.390984 2.439362 2.822752 2.430608 1.403668 7 C 1.492750 2.452166 3.750114 4.277214 3.818813 8 C 2.452166 1.492750 2.559971 3.818813 4.277214 9 H 3.430936 2.158562 1.088270 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 3.911006 3.415464 2.166043 13 H 2.169881 3.324161 4.513471 4.827748 4.133859 14 H 3.324160 2.169881 2.790730 4.133859 4.827748 15 S 2.567412 2.567413 3.895603 4.867257 4.867257 16 H 2.167207 3.087302 4.354877 4.855823 4.340320 17 H 3.087302 2.167207 3.061366 4.340320 4.855824 18 O 3.229477 3.229478 4.336930 5.202035 5.202034 19 O 3.726174 3.726174 5.059945 6.106820 6.106820 6 7 8 9 10 6 C 0.000000 7 C 2.559971 0.000000 8 C 3.750114 2.660490 0.000000 9 H 3.911006 4.609720 2.819410 0.000000 10 H 3.416450 5.365669 4.709786 2.486793 0.000000 11 H 2.158880 4.709786 5.365669 4.312963 2.483876 12 H 1.088270 2.819410 4.609720 4.999246 4.312963 13 H 2.790730 1.107272 3.617452 5.432388 5.896031 14 H 4.513470 3.617452 1.107272 2.687980 4.867297 15 S 3.895603 1.783744 1.783744 4.413342 5.881319 16 H 3.061366 1.107903 3.204528 5.192619 5.932967 17 H 4.354878 3.204529 1.107903 3.158099 5.172887 18 O 4.336929 2.639504 2.639504 4.806617 6.143018 19 O 5.059945 2.657776 2.657776 5.470416 7.119040 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 4.867297 2.687980 0.000000 14 H 5.896031 5.432387 4.457792 0.000000 15 S 5.881319 4.413341 2.439482 2.439482 0.000000 16 H 5.172887 3.158099 1.747842 4.266679 2.437325 17 H 5.932967 5.192620 4.266680 1.747842 2.437325 18 O 6.143018 4.806617 2.805487 2.805487 1.445186 19 O 7.119040 5.470416 3.259697 3.259697 1.445275 16 17 18 19 16 H 0.000000 17 H 3.398454 0.000000 18 O 3.551928 3.551928 0.000000 19 O 2.767670 2.767670 2.489598 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003910 0.6979448 0.6214400 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2207102574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975655736762E-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 0.000137089 0.000002166 0.000651177 2 6 0.000137088 -0.000002159 0.000651180 3 6 0.000241081 0.000031861 -0.000128447 4 6 0.000354506 -0.000011344 -0.000998812 5 6 0.000354507 0.000011333 -0.000998815 6 6 0.000241081 -0.000031863 -0.000128451 7 6 0.000142523 0.000097800 0.001106658 8 6 0.000142523 -0.000097788 0.001106657 9 1 0.000019700 0.000002733 -0.000011843 10 1 0.000026805 0.000003844 -0.000144853 11 1 0.000026805 -0.000003845 -0.000144853 12 1 0.000019700 -0.000002733 -0.000011843 13 1 0.000021116 -0.000044746 0.000139995 14 1 0.000021116 0.000044747 0.000139994 15 16 -0.000561630 0.000000002 0.000168209 16 1 0.000023195 0.000069119 0.000131016 17 1 0.000023195 -0.000069117 0.000131016 18 8 -0.002211141 -0.000000001 -0.000120156 19 8 0.000840742 -0.000000008 -0.001537830 ------------------------------------------------------------------- Cartesian Forces: Max 0.002211141 RMS 0.000499922 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 = 0.007380884 at pt 48 Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.67571 # 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 0.711215 -0.280382 2 6 0 0.715493 -0.711220 -0.280374 3 6 0 1.908430 -1.411256 -0.132159 4 6 0 3.105340 -0.697492 0.035415 5 6 0 3.105343 0.697482 0.035408 6 6 0 1.908434 1.411248 -0.132173 7 6 0 -0.640291 1.331174 -0.354289 8 6 0 -0.640295 -1.331176 -0.354275 9 1 0 1.914930 -2.499511 -0.129294 10 1 0 4.038965 -1.241976 0.172675 11 1 0 4.038969 1.241964 0.172663 12 1 0 1.914938 2.499504 -0.129319 13 1 0 -0.728690 2.225145 0.293264 14 1 0 -0.728697 -2.225140 0.293287 15 16 0 -1.716254 0.000004 0.146890 16 1 0 -0.869493 1.708378 -1.370600 17 1 0 -0.869499 -1.708389 -1.370582 18 8 0 -1.834146 0.000011 1.587277 19 8 0 -2.920038 0.000001 -0.653126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422435 0.000000 3 C 2.439251 1.391084 0.000000 4 C 2.792049 2.410660 1.403615 0.000000 5 C 2.410660 2.792049 2.430526 1.394974 0.000000 6 C 1.391084 2.439251 2.822504 2.430526 1.403615 7 C 1.492638 2.452547 3.750499 4.277512 3.818796 8 C 2.452547 1.492638 2.559638 3.818796 4.277512 9 H 3.430777 2.158578 1.088279 2.165983 3.415403 10 H 3.881451 3.395941 2.158879 1.089476 2.156847 11 H 3.395941 3.881451 3.416385 2.156847 1.089476 12 H 2.158578 3.430777 3.910766 3.415403 2.165983 13 H 2.169499 3.322193 4.512072 4.827844 4.135221 14 H 3.322193 2.169499 2.792463 4.135221 4.827844 15 S 2.569394 2.569395 3.899725 4.873058 4.873058 16 H 2.166818 3.091153 4.356915 4.854317 4.335676 17 H 3.091154 2.166818 3.055956 4.335677 4.854317 18 O 3.239542 3.239542 4.353735 5.224300 5.224300 19 O 3.723153 3.723153 5.057386 6.104569 6.104569 6 7 8 9 10 6 C 0.000000 7 C 2.559638 0.000000 8 C 3.750499 2.662350 0.000000 9 H 3.910766 4.610198 2.818652 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 2.818652 4.610198 4.999015 4.312929 13 H 2.792463 1.107395 3.615873 5.430438 5.896270 14 H 4.512072 3.615873 1.107395 2.691211 4.869472 15 S 3.899725 1.783506 1.783506 4.416939 5.887760 16 H 3.055956 1.108018 3.213150 5.196170 5.931209 17 H 4.356915 3.213151 1.108018 3.149558 5.166450 18 O 4.353735 2.639501 2.639501 4.821805 6.167419 19 O 5.057386 2.656797 2.656797 5.467986 7.117034 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 4.869472 2.691211 0.000000 14 H 5.896269 5.430438 4.450285 0.000000 15 S 5.887760 4.416939 2.438845 2.438845 0.000000 16 H 5.166450 3.149558 1.747947 4.273278 2.436868 17 H 5.931210 5.196171 4.273278 1.747947 2.436868 18 O 6.167419 4.821804 2.801379 2.801379 1.445203 19 O 7.117034 5.467987 3.263269 3.263269 1.445379 16 17 18 19 16 H 0.000000 17 H 3.416768 0.000000 18 O 3.549381 3.549381 0.000000 19 O 2.763703 2.763703 2.489692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021491 0.6966728 0.6202061 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1484943849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978194148132E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-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 0.000131391 0.000002635 0.000623234 2 6 0.000131391 -0.000002629 0.000623234 3 6 0.000225805 0.000031130 -0.000125600 4 6 0.000327381 -0.000011247 -0.000959446 5 6 0.000327382 0.000011237 -0.000959449 6 6 0.000225806 -0.000031132 -0.000125605 7 6 0.000136218 0.000093463 0.001070789 8 6 0.000136217 -0.000093452 0.001070787 9 1 0.000018421 0.000002674 -0.000011555 10 1 0.000023808 0.000003812 -0.000138925 11 1 0.000023808 -0.000003813 -0.000138926 12 1 0.000018421 -0.000002674 -0.000011556 13 1 0.000020478 -0.000044905 0.000134864 14 1 0.000020478 0.000044906 0.000134864 15 16 -0.000527030 0.000000001 0.000162736 16 1 0.000022121 0.000066388 0.000128402 17 1 0.000022121 -0.000066387 0.000128403 18 8 -0.002121032 0.000000000 -0.000137737 19 8 0.000836815 -0.000000007 -0.001468516 ------------------------------------------------------------------- Cartesian Forces: Max 0.002121032 RMS 0.000480384 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 = 0.007756559 at pt 48 Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.92001 # 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 0.716700 0.711132 -0.273817 2 6 0 0.716698 -0.711137 -0.273810 3 6 0 1.910732 -1.411134 -0.133510 4 6 0 3.108858 -0.697509 0.025289 5 6 0 3.108860 0.697498 0.025282 6 6 0 1.910736 1.411126 -0.133524 7 6 0 -0.638760 1.332094 -0.342921 8 6 0 -0.638764 -1.332095 -0.342908 9 1 0 1.917195 -2.499398 -0.130768 10 1 0 4.043489 -1.242007 0.155443 11 1 0 4.043493 1.241995 0.155432 12 1 0 1.917203 2.499390 -0.130793 13 1 0 -0.726193 2.221265 0.311542 14 1 0 -0.726200 -2.221259 0.311565 15 16 0 -1.718164 0.000004 0.147474 16 1 0 -0.867108 1.717590 -1.356433 17 1 0 -0.867114 -1.717601 -1.356415 18 8 0 -1.850989 0.000011 1.586581 19 8 0 -2.913686 0.000001 -0.665016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422270 0.000000 3 C 2.439142 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 2.439142 2.822261 2.430444 1.403562 7 C 1.492529 2.452924 3.750875 4.277792 3.818762 8 C 2.452924 1.492529 2.559302 3.818762 4.277792 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 2.169121 3.320174 4.510628 4.827918 4.136598 14 H 3.320174 2.169121 2.794245 4.136598 4.827918 15 S 2.571333 2.571334 3.903735 4.878688 4.878688 16 H 2.166441 3.095034 4.358997 4.852851 4.331056 17 H 3.095034 2.166441 3.050548 4.331057 4.852852 18 O 3.249585 3.249585 4.370422 5.246356 5.246356 19 O 3.720006 3.720006 5.054582 6.101973 6.101973 6 7 8 9 10 6 C 0.000000 7 C 2.559302 0.000000 8 C 3.750875 2.664189 0.000000 9 H 3.910531 4.610667 2.817894 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 2.817894 4.610667 4.998789 4.312896 13 H 2.794245 1.107516 3.614183 5.428425 5.896480 14 H 4.510628 3.614183 1.107516 2.694542 4.871677 15 S 3.903735 1.783274 1.783274 4.420437 5.894005 16 H 3.050548 1.108131 3.221794 5.199768 5.929498 17 H 4.358997 3.221794 1.108131 3.140986 5.160032 18 O 4.370422 2.639493 2.639493 4.836895 6.191578 19 O 5.054582 2.655843 2.655843 5.465329 7.114633 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 4.871677 2.694542 0.000000 14 H 5.896480 5.428425 4.442525 0.000000 15 S 5.894005 4.420437 2.438222 2.438222 0.000000 16 H 5.160032 3.140986 1.748052 4.279791 2.436419 17 H 5.929498 5.199769 4.279791 1.748052 2.436419 18 O 6.191577 4.836894 2.797295 2.797295 1.445223 19 O 7.114634 5.465329 3.266926 3.266926 1.445480 16 17 18 19 16 H 0.000000 17 H 3.435192 0.000000 18 O 3.546749 3.546749 0.000000 19 O 2.759827 2.759827 2.489781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038323 0.6954395 0.6190100 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0783864594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980634172539E-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 0.000125772 0.000003108 0.000596030 2 6 0.000125772 -0.000003102 0.000596032 3 6 0.000211105 0.000030412 -0.000122625 4 6 0.000301569 -0.000011140 -0.000920851 5 6 0.000301570 0.000011130 -0.000920854 6 6 0.000211105 -0.000030414 -0.000122628 7 6 0.000130024 0.000089158 0.001035085 8 6 0.000130024 -0.000089147 0.001035084 9 1 0.000017193 0.000002617 -0.000011256 10 1 0.000020970 0.000003780 -0.000133129 11 1 0.000020970 -0.000003782 -0.000133129 12 1 0.000017193 -0.000002617 -0.000011256 13 1 0.000019837 -0.000045017 0.000129724 14 1 0.000019837 0.000045018 0.000129723 15 16 -0.000493961 0.000000002 0.000157224 16 1 0.000021096 0.000063638 0.000125756 17 1 0.000021096 -0.000063637 0.000125757 18 8 -0.002032486 0.000000000 -0.000154005 19 8 0.000831316 -0.000000007 -0.001400683 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032486 RMS 0.000461245 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 = 0.008158512 at pt 48 Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.16431 # 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 0.711051 -0.267282 2 6 0 0.717893 -0.711056 -0.267274 3 6 0 1.912968 -1.411015 -0.134882 4 6 0 3.112239 -0.697526 0.015174 5 6 0 3.112241 0.697515 0.015168 6 6 0 1.912973 1.411007 -0.134896 7 6 0 -0.637234 1.333002 -0.331486 8 6 0 -0.637239 -1.333003 -0.331472 9 1 0 1.919393 -2.499287 -0.132262 10 1 0 4.047817 -1.242037 0.138254 11 1 0 4.047821 1.242025 0.138242 12 1 0 1.919401 2.499279 -0.132287 13 1 0 -0.723681 2.217256 0.329936 14 1 0 -0.723689 -2.217251 0.329959 15 16 0 -1.720015 0.000004 0.148060 16 1 0 -0.864768 1.726854 -1.342085 17 1 0 -0.864774 -1.726865 -1.342067 18 8 0 -1.867792 0.000011 1.585731 19 8 0 -2.907127 0.000001 -0.676838 --------------------------------------------------------------------- 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 2.792266 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 2.453297 3.751242 4.278056 3.818714 8 C 2.453297 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 2.168748 3.318104 4.509138 4.827972 4.137994 14 H 3.318103 2.168748 2.796078 4.137994 4.827972 15 S 2.573228 2.573228 3.907633 4.884146 4.884146 16 H 2.166075 3.098941 4.361121 4.851428 4.326462 17 H 3.098941 2.166075 3.045145 4.326462 4.851428 18 O 3.259603 3.259603 4.386987 5.268198 5.268198 19 O 3.716734 3.716734 5.051534 6.099031 6.099031 6 7 8 9 10 6 C 0.000000 7 C 2.558962 0.000000 8 C 3.751242 2.666006 0.000000 9 H 3.910300 4.611125 2.817138 0.000000 10 H 3.416257 5.366674 4.709423 2.486775 0.000000 11 H 2.158874 4.709423 5.366674 4.312864 2.484061 12 H 1.088294 2.817138 4.611125 4.998566 4.312864 13 H 2.796078 1.107636 3.612379 5.426348 5.896664 14 H 4.509138 3.612379 1.107636 2.697976 4.873916 15 S 3.907633 1.783049 1.783049 4.423836 5.900055 16 H 3.045145 1.108242 3.230454 5.203411 5.927833 17 H 4.361121 3.230454 1.108242 3.132387 5.153636 18 O 4.386986 2.639481 2.639481 4.851883 6.215489 19 O 5.051534 2.654914 2.654914 5.462444 7.111841 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 4.873916 2.697975 0.000000 14 H 5.896664 5.426348 4.434507 0.000000 15 S 5.900055 4.423836 2.437616 2.437616 0.000000 16 H 5.153636 3.132388 1.748158 4.286210 2.435979 17 H 5.927834 5.203412 4.286210 1.748158 2.435979 18 O 6.215489 4.851882 2.793239 2.793239 1.445245 19 O 7.111841 5.462444 3.270665 3.270665 1.445576 16 17 18 19 16 H 0.000000 17 H 3.453718 0.000000 18 O 3.544030 3.544030 0.000000 19 O 2.756048 2.756048 2.489866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054424 0.6942451 0.6178517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0103884327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982977701981E-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 0.000120237 0.000003575 0.000569559 2 6 0.000120236 -0.000003569 0.000569560 3 6 0.000196979 0.000029709 -0.000119532 4 6 0.000277032 -0.000011031 -0.000883025 5 6 0.000277033 0.000011021 -0.000883027 6 6 0.000196980 -0.000029711 -0.000119535 7 6 0.000123946 0.000084895 0.000999568 8 6 0.000123946 -0.000084885 0.000999567 9 1 0.000016015 0.000002561 -0.000010946 10 1 0.000018286 0.000003749 -0.000127464 11 1 0.000018286 -0.000003751 -0.000127464 12 1 0.000016015 -0.000002561 -0.000010947 13 1 0.000019192 -0.000045081 0.000124578 14 1 0.000019193 0.000045082 0.000124577 15 16 -0.000462382 0.000000001 0.000151688 16 1 0.000020117 0.000060872 0.000123077 17 1 0.000020117 -0.000060870 0.000123078 18 8 -0.001945531 0.000000000 -0.000168973 19 8 0.000824302 -0.000000007 -0.001334341 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945531 RMS 0.000442501 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 = 0.008586035 at pt 48 Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.40861 # 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 0.719078 0.710971 -0.260776 2 6 0 0.719076 -0.710976 -0.260769 3 6 0 1.915138 -1.410898 -0.136274 4 6 0 3.115483 -0.697543 0.005072 5 6 0 3.115485 0.697532 0.005065 6 6 0 1.915142 1.410890 -0.136288 7 6 0 -0.635714 1.333898 -0.319984 8 6 0 -0.635719 -1.333899 -0.319971 9 1 0 1.921523 -2.499178 -0.133775 10 1 0 4.051952 -1.242066 0.121107 11 1 0 4.051956 1.242054 0.121095 12 1 0 1.921531 2.499170 -0.133800 13 1 0 -0.721156 2.213117 0.348441 14 1 0 -0.721164 -2.213111 0.348464 15 16 0 -1.721807 0.000004 0.148648 16 1 0 -0.862472 1.736164 -1.327557 17 1 0 -0.862478 -1.736175 -1.327539 18 8 0 -1.884552 0.000011 1.584726 19 8 0 -2.900362 0.000001 -0.688590 --------------------------------------------------------------------- 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 1.403454 0.000000 5 C 2.411144 2.792372 2.430286 1.395075 0.000000 6 C 1.391385 2.438931 2.821788 2.430286 1.403454 7 C 1.492316 2.453665 3.751599 4.278304 3.818653 8 C 2.453665 1.492316 2.558621 3.818653 4.278304 9 H 3.430315 2.158627 1.088302 2.165805 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 2.165805 13 H 2.168379 3.315981 4.507603 4.828006 4.139411 14 H 3.315981 2.168379 2.797964 4.139411 4.828006 15 S 2.575078 2.575078 3.911418 4.889433 4.889433 16 H 2.165721 3.102874 4.363287 4.850047 4.321896 17 H 3.102874 2.165721 3.039748 4.321896 4.850047 18 O 3.269592 3.269592 4.403424 5.289823 5.289823 19 O 3.713334 3.713334 5.048240 6.095746 6.095746 6 7 8 9 10 6 C 0.000000 7 C 2.558621 0.000000 8 C 3.751599 2.667796 0.000000 9 H 3.910074 4.611573 2.816385 0.000000 10 H 3.416194 5.366969 4.709271 2.486770 0.000000 11 H 2.158871 4.709271 5.366969 4.312832 2.484120 12 H 1.088302 2.816385 4.611573 4.998349 4.312832 13 H 2.797964 1.107755 3.610457 5.424206 5.896824 14 H 4.507602 3.610457 1.107755 2.701514 4.876192 15 S 3.911418 1.782831 1.782831 4.427135 5.905911 16 H 3.039748 1.108350 3.239126 5.207098 5.926217 17 H 4.363287 3.239126 1.108350 3.123765 5.147265 18 O 4.403424 2.639464 2.639464 4.866764 6.239151 19 O 5.048240 2.654012 2.654012 5.459330 7.108657 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 4.876192 2.701514 0.000000 14 H 5.896824 5.424206 4.426228 0.000000 15 S 5.905911 4.427135 2.437025 2.437025 0.000000 16 H 5.147265 3.123765 1.748264 4.292527 2.435547 17 H 5.926217 5.207098 4.292528 1.748264 2.435547 18 O 6.239151 4.866764 2.789216 2.789216 1.445270 19 O 7.108657 5.459330 3.274485 3.274485 1.445668 16 17 18 19 16 H 0.000000 17 H 3.472339 0.000000 18 O 3.541224 3.541224 0.000000 19 O 2.752369 2.752369 2.489947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069812 0.6930892 0.6167310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9445044599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985226609920E-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 0.000114793 0.000004028 0.000543811 2 6 0.000114793 -0.000004023 0.000543812 3 6 0.000183418 0.000029022 -0.000116336 4 6 0.000253737 -0.000010912 -0.000845967 5 6 0.000253738 0.000010903 -0.000845969 6 6 0.000183418 -0.000029024 -0.000116338 7 6 0.000118010 0.000080726 0.000964255 8 6 0.000118010 -0.000080716 0.000964255 9 1 0.000014890 0.000002504 -0.000010627 10 1 0.000015751 0.000003719 -0.000121926 11 1 0.000015751 -0.000003720 -0.000121926 12 1 0.000014890 -0.000002504 -0.000010628 13 1 0.000018545 -0.000045095 0.000119445 14 1 0.000018545 0.000045096 0.000119444 15 16 -0.000432263 0.000000001 0.000146127 16 1 0.000019183 0.000058082 0.000120340 17 1 0.000019182 -0.000058081 0.000120340 18 8 -0.001860201 0.000000000 -0.000182595 19 8 0.000815812 -0.000000007 -0.001269517 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860201 RMS 0.000424150 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 = 0.009038453 at pt 48 Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.65291 # 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 0.710892 -0.254299 2 6 0 0.720248 -0.710897 -0.254292 3 6 0 1.917240 -1.410784 -0.137686 4 6 0 3.118590 -0.697560 -0.005019 5 6 0 3.118592 0.697550 -0.005026 6 6 0 1.917245 1.410776 -0.137700 7 6 0 -0.634200 1.334779 -0.308418 8 6 0 -0.634204 -1.334780 -0.308405 9 1 0 1.923584 -2.499072 -0.135307 10 1 0 4.055893 -1.242094 0.104002 11 1 0 4.055897 1.242082 0.103990 12 1 0 1.923592 2.499064 -0.135331 13 1 0 -0.718619 2.208846 0.367052 14 1 0 -0.718627 -2.208840 0.367075 15 16 0 -1.723540 0.000004 0.149236 16 1 0 -0.860220 1.745517 -1.312851 17 1 0 -0.860226 -1.745527 -1.312833 18 8 0 -1.901264 0.000011 1.583565 19 8 0 -2.893392 0.000001 -0.700269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421790 0.000000 3 C 2.438830 1.391485 0.000000 4 C 2.792474 2.411299 1.403399 0.000000 5 C 2.411299 2.792474 2.430209 1.395110 0.000000 6 C 1.391485 2.438830 2.821559 2.430209 1.403399 7 C 1.492213 2.454027 3.751948 4.278538 3.818580 8 C 2.454027 1.492213 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 2.168014 3.313805 4.506022 4.828023 4.140851 14 H 3.313805 2.168014 2.799906 4.140851 4.828023 15 S 2.576881 2.576881 3.915090 4.894549 4.894549 16 H 2.165379 3.106830 4.365493 4.848709 4.317359 17 H 3.106830 2.165379 3.034360 4.317359 4.848709 18 O 3.279548 3.279548 4.419731 5.311228 5.311228 19 O 3.709806 3.709806 5.044700 6.092117 6.092117 6 7 8 9 10 6 C 0.000000 7 C 2.558279 0.000000 8 C 3.751948 2.669560 0.000000 9 H 3.909853 4.612010 2.815638 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 2.815638 4.612010 4.998136 4.312801 13 H 2.799905 1.107871 3.608414 5.422001 5.896961 14 H 4.506022 3.608414 1.107871 2.705161 4.878508 15 S 3.915090 1.782620 1.782620 4.430333 5.911573 16 H 3.034360 1.108456 3.247803 5.210826 5.924648 17 H 4.365493 3.247803 1.108456 3.115123 5.140923 18 O 4.419731 2.639443 2.639443 4.881537 6.262560 19 O 5.044700 2.653136 2.653136 5.455988 7.105084 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 4.878508 2.705161 0.000000 14 H 5.896961 5.422000 4.417686 0.000000 15 S 5.911573 4.430333 2.436451 2.436451 0.000000 16 H 5.140923 3.115124 1.748370 4.298736 2.435125 17 H 5.924648 5.210826 4.298736 1.748370 2.435125 18 O 6.262559 4.881536 2.785230 2.785230 1.445298 19 O 7.105084 5.455988 3.278385 3.278385 1.445757 16 17 18 19 16 H 0.000000 17 H 3.491044 0.000000 18 O 3.538331 3.538331 0.000000 19 O 2.748794 2.748794 2.490024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084501 0.6919718 0.6156476 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8807309126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987382747610E-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 0.000109456 0.000004500 0.000518762 2 6 0.000109456 -0.000004495 0.000518762 3 6 0.000170420 0.000028354 -0.000113037 4 6 0.000231651 -0.000010790 -0.000809663 5 6 0.000231652 0.000010782 -0.000809666 6 6 0.000170420 -0.000028355 -0.000113039 7 6 0.000112161 0.000076565 0.000929164 8 6 0.000112161 -0.000076556 0.000929163 9 1 0.000013811 0.000002451 -0.000010302 10 1 0.000013360 0.000003689 -0.000116518 11 1 0.000013360 -0.000003690 -0.000116518 12 1 0.000013811 -0.000002452 -0.000010303 13 1 0.000017898 -0.000045058 0.000114303 14 1 0.000017898 0.000045059 0.000114303 15 16 -0.000403555 0.000000001 0.000140591 16 1 0.000018292 0.000055296 0.000117597 17 1 0.000018292 -0.000055295 0.000117597 18 8 -0.001776483 0.000000000 -0.000195015 19 8 0.000805940 -0.000000006 -0.001206181 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776483 RMS 0.000406182 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 = 0.009531845 at pt 48 Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.89721 # 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 0.710815 -0.247851 2 6 0 0.721406 -0.710820 -0.247844 3 6 0 1.919275 -1.410672 -0.139116 4 6 0 3.121561 -0.697578 -0.015097 5 6 0 3.121563 0.697567 -0.015104 6 6 0 1.919279 1.410664 -0.139130 7 6 0 -0.632692 1.335646 -0.296789 8 6 0 -0.632696 -1.335647 -0.296775 9 1 0 1.925575 -2.498968 -0.136856 10 1 0 4.059642 -1.242121 0.086939 11 1 0 4.059646 1.242109 0.086927 12 1 0 1.925584 2.498960 -0.136880 13 1 0 -0.716071 2.204441 0.385763 14 1 0 -0.716078 -2.204434 0.385785 15 16 0 -1.725214 0.000004 0.149825 16 1 0 -0.858010 1.754907 -1.297966 17 1 0 -0.858016 -1.754917 -1.297948 18 8 0 -1.917927 0.000011 1.582248 19 8 0 -2.886218 0.000001 -0.711874 --------------------------------------------------------------------- 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 3.909638 3.415120 2.165690 13 H 2.167656 3.311577 4.504396 4.828024 4.142318 14 H 3.311577 2.167656 2.801904 4.142318 4.828024 15 S 2.578635 2.578635 3.918646 4.899494 4.899494 16 H 2.165049 3.110808 4.367738 4.847414 4.312854 17 H 3.110808 2.165049 3.028984 4.312854 4.847414 18 O 3.289467 3.289467 4.435903 5.332408 5.332408 19 O 3.706150 3.706150 5.040914 6.088146 6.088146 6 7 8 9 10 6 C 0.000000 7 C 2.557937 0.000000 8 C 3.752287 2.671293 0.000000 9 H 3.909638 4.612437 2.814897 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 2.814897 4.612437 4.997928 4.312770 13 H 2.801904 1.107986 3.606249 5.419730 5.897077 14 H 4.504396 3.606249 1.107986 2.708918 4.880866 15 S 3.918646 1.782416 1.782416 4.433431 5.917042 16 H 3.028984 1.108560 3.256482 5.214593 5.923128 17 H 4.367738 3.256482 1.108560 3.106466 5.134611 18 O 4.435903 2.639418 2.639418 4.896195 6.285711 19 O 5.040914 2.652287 2.652286 5.452417 7.101123 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 4.880866 2.708918 0.000000 14 H 5.897077 5.419730 4.408875 0.000000 15 S 5.917042 4.433431 2.435894 2.435894 0.000000 16 H 5.134611 3.106466 1.748477 4.304828 2.434713 17 H 5.923128 5.214593 4.304829 1.748477 2.434713 18 O 6.285711 4.896194 2.781284 2.781284 1.445328 19 O 7.101123 5.452417 3.282362 3.282362 1.445841 16 17 18 19 16 H 0.000000 17 H 3.509824 0.000000 18 O 3.535352 3.535352 0.000000 19 O 2.745328 2.745328 2.490097 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098509 0.6908928 0.6146015 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8190714082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989447934130E-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 0.000104223 0.000004957 0.000494400 2 6 0.000104223 -0.000004952 0.000494400 3 6 0.000157974 0.000027702 -0.000109648 4 6 0.000210737 -0.000010667 -0.000774114 5 6 0.000210737 0.000010658 -0.000774116 6 6 0.000157975 -0.000027703 -0.000109651 7 6 0.000106443 0.000072476 0.000894308 8 6 0.000106443 -0.000072467 0.000894307 9 1 0.000012780 0.000002399 -0.000009970 10 1 0.000011107 0.000003659 -0.000111235 11 1 0.000011107 -0.000003661 -0.000111236 12 1 0.000012780 -0.000002399 -0.000009970 13 1 0.000017250 -0.000044971 0.000109170 14 1 0.000017250 0.000044972 0.000109169 15 16 -0.000376223 0.000000001 0.000135073 16 1 0.000017444 0.000052502 0.000114825 17 1 0.000017444 -0.000052501 0.000114825 18 8 -0.001694407 0.000000000 -0.000206187 19 8 0.000794714 -0.000000007 -0.001144350 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694407 RMS 0.000388596 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 = 0.010062173 at pt 48 Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.14150 # 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 0.710739 -0.241430 2 6 0 0.722552 -0.710744 -0.241423 3 6 0 1.921240 -1.410563 -0.140565 4 6 0 3.124395 -0.697595 -0.025162 5 6 0 3.124398 0.697585 -0.025169 6 6 0 1.921245 1.410555 -0.140579 7 6 0 -0.631191 1.336496 -0.285098 8 6 0 -0.631195 -1.336497 -0.285084 9 1 0 1.927498 -2.498867 -0.138421 10 1 0 4.063200 -1.242148 0.069918 11 1 0 4.063204 1.242135 0.069906 12 1 0 1.927506 2.498859 -0.138446 13 1 0 -0.713512 2.199900 0.404569 14 1 0 -0.713520 -2.199894 0.404591 15 16 0 -1.726829 0.000004 0.150414 16 1 0 -0.855843 1.764330 -1.282904 17 1 0 -0.855849 -1.764341 -1.282886 18 8 0 -1.934537 0.000011 1.580772 19 8 0 -2.878841 0.000001 -0.723402 --------------------------------------------------------------------- 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 2.792672 2.411596 1.403290 0.000000 5 C 2.411596 2.792672 2.430060 1.395180 0.000000 6 C 1.391680 2.438636 2.821118 2.430060 1.403290 7 C 1.492013 2.454734 3.752616 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 3.882089 3.396948 2.158855 1.089464 2.157070 11 H 3.396948 3.882089 3.416008 2.157070 1.089464 12 H 2.158677 3.429879 3.909427 3.415069 2.165634 13 H 2.167303 3.309295 4.502726 4.828010 4.143812 14 H 3.309295 2.167303 2.803961 4.143812 4.828010 15 S 2.580341 2.580341 3.922088 4.904268 4.904268 16 H 2.164731 3.114804 4.370020 4.846162 4.308383 17 H 3.114804 2.164731 3.023621 4.308383 4.846163 18 O 3.299346 3.299346 4.451936 5.353361 5.353361 19 O 3.702363 3.702363 5.036882 6.083834 6.083834 6 7 8 9 10 6 C 0.000000 7 C 2.557596 0.000000 8 C 3.752616 2.672993 0.000000 9 H 3.909427 4.612852 2.814165 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 2.814165 4.612852 4.997725 4.312741 13 H 2.803961 1.108099 3.603957 5.417396 5.897174 14 H 4.502725 3.603956 1.108099 2.712788 4.883271 15 S 3.922088 1.782219 1.782219 4.436426 5.922318 16 H 3.023621 1.108660 3.265155 5.218398 5.921657 17 H 4.370021 3.265156 1.108660 3.097797 5.128334 18 O 4.451936 2.639389 2.639389 4.910736 6.308604 19 O 5.036882 2.651464 2.651464 5.448618 7.096776 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 4.883271 2.712788 0.000000 14 H 5.897174 5.417396 4.399794 0.000000 15 S 5.922318 4.436426 2.435354 2.435354 0.000000 16 H 5.128334 3.097797 1.748583 4.310797 2.434310 17 H 5.921657 5.218398 4.310797 1.748583 2.434310 18 O 6.308603 4.910735 2.777385 2.777385 1.445360 19 O 7.096776 5.448618 3.286415 3.286415 1.445922 16 17 18 19 16 H 0.000000 17 H 3.528671 0.000000 18 O 3.532286 3.532286 0.000000 19 O 2.741974 2.741974 2.490167 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111854 0.6898520 0.6135925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7595265847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991423977899E-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 0.000099105 0.000005411 0.000470713 2 6 0.000099105 -0.000005406 0.000470713 3 6 0.000146074 0.000027068 -0.000106180 4 6 0.000190962 -0.000010537 -0.000739310 5 6 0.000190963 0.000010529 -0.000739311 6 6 0.000146074 -0.000027070 -0.000106181 7 6 0.000100849 0.000068461 0.000859698 8 6 0.000100849 -0.000068452 0.000859698 9 1 0.000011795 0.000002349 -0.000009632 10 1 0.000008989 0.000003631 -0.000106076 11 1 0.000008989 -0.000003632 -0.000106077 12 1 0.000011795 -0.000002349 -0.000009632 13 1 0.000016602 -0.000044832 0.000104051 14 1 0.000016602 0.000044833 0.000104050 15 16 -0.000350243 0.000000001 0.000129590 16 1 0.000016637 0.000049707 0.000112023 17 1 0.000016637 -0.000049706 0.000112024 18 8 -0.001613976 0.000000000 -0.000216141 19 8 0.000782193 -0.000000006 -0.001084019 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613976 RMS 0.000371383 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 = 0.010633081 at pt 48 Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.38580 # 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 0.710665 -0.235036 2 6 0 0.723683 -0.710670 -0.235029 3 6 0 1.923137 -1.410457 -0.142030 4 6 0 3.127094 -0.697613 -0.035215 5 6 0 3.127097 0.697602 -0.035221 6 6 0 1.923141 1.410449 -0.142044 7 6 0 -0.629696 1.337329 -0.273347 8 6 0 -0.629701 -1.337330 -0.273334 9 1 0 1.929349 -2.498768 -0.140003 10 1 0 4.066568 -1.242173 0.052939 11 1 0 4.066572 1.242160 0.052927 12 1 0 1.929358 2.498760 -0.140027 13 1 0 -0.710945 2.195223 0.423463 14 1 0 -0.710952 -2.195216 0.423486 15 16 0 -1.728384 0.000004 0.151004 16 1 0 -0.853717 1.773782 -1.267665 17 1 0 -0.853723 -1.773792 -1.267647 18 8 0 -1.951090 0.000011 1.579138 19 8 0 -2.871262 0.000001 -0.734851 --------------------------------------------------------------------- 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 2.455077 3.752936 4.279156 3.818304 8 C 2.455077 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 2.166956 3.306960 4.501011 4.827984 4.145337 14 H 3.306960 2.166956 2.806079 4.145337 4.827984 15 S 2.581997 2.581997 3.925414 4.908871 4.908871 16 H 2.164425 3.118818 4.372339 4.844955 4.303947 17 H 3.118818 2.164425 3.018274 4.303947 4.844955 18 O 3.309181 3.309181 4.467827 5.374083 5.374083 19 O 3.698446 3.698446 5.032603 6.079181 6.079181 6 7 8 9 10 6 C 0.000000 7 C 2.557258 0.000000 8 C 3.752936 2.674659 0.000000 9 H 3.909222 4.613257 2.813442 0.000000 10 H 3.415948 5.367978 4.708551 2.486757 0.000000 11 H 2.158849 4.708551 5.367978 4.312712 2.484333 12 H 1.088331 2.813442 4.613257 4.997528 4.312712 13 H 2.806079 1.108210 3.601535 5.414998 5.897254 14 H 4.501011 3.601535 1.108210 2.716773 4.885723 15 S 3.925414 1.782029 1.782029 4.439320 5.927401 16 H 3.018274 1.108758 3.273819 5.222237 5.920235 17 H 4.372339 3.273820 1.108758 3.089120 5.122092 18 O 4.467826 2.639356 2.639356 4.925155 6.331233 19 O 5.032603 2.650670 2.650670 5.444590 7.092045 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 4.885723 2.716773 0.000000 14 H 5.897254 5.414997 4.390439 0.000000 15 S 5.927401 4.439320 2.434832 2.434832 0.000000 16 H 5.122092 3.089121 1.748689 4.316633 2.433917 17 H 5.920235 5.222238 4.316633 1.748689 2.433917 18 O 6.331233 4.925155 2.773535 2.773535 1.445394 19 O 7.092045 5.444590 3.290542 3.290542 1.445998 16 17 18 19 16 H 0.000000 17 H 3.547574 0.000000 18 O 3.529133 3.529133 0.000000 19 O 2.738736 2.738736 2.490234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124552 0.6888494 0.6126205 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7020966113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.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) = -0.993312648087E-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 0.000094116 0.000005879 0.000447685 2 6 0.000094116 -0.000005875 0.000447685 3 6 0.000134693 0.000026453 -0.000102641 4 6 0.000172303 -0.000010384 -0.000705237 5 6 0.000172304 0.000010377 -0.000705238 6 6 0.000134693 -0.000026454 -0.000102642 7 6 0.000095371 0.000064517 0.000825350 8 6 0.000095371 -0.000064509 0.000825350 9 1 0.000010858 0.000002300 -0.000009289 10 1 0.000006999 0.000003603 -0.000101041 11 1 0.000006999 -0.000003604 -0.000101041 12 1 0.000010858 -0.000002300 -0.000009289 13 1 0.000015954 -0.000044640 0.000098948 14 1 0.000015954 0.000044640 0.000098947 15 16 -0.000325582 0.000000001 0.000124146 16 1 0.000015870 0.000046916 0.000109193 17 1 0.000015870 -0.000046914 0.000109193 18 8 -0.001535193 0.000000000 -0.000224913 19 8 0.000768444 -0.000000006 -0.001025167 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535193 RMS 0.000354537 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 = 0.011250155 at pt 48 Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.63010 # 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 0.724801 0.710593 -0.228669 2 6 0 0.724799 -0.710597 -0.228662 3 6 0 1.924963 -1.410354 -0.143513 4 6 0 3.129658 -0.697630 -0.045253 5 6 0 3.129660 0.697619 -0.045260 6 6 0 1.924968 1.410346 -0.143527 7 6 0 -0.628209 1.338144 -0.261538 8 6 0 -0.628214 -1.338144 -0.261525 9 1 0 1.931131 -2.498672 -0.141599 10 1 0 4.069747 -1.242197 0.036001 11 1 0 4.069751 1.242184 0.035989 12 1 0 1.931139 2.498664 -0.141624 13 1 0 -0.708369 2.190408 0.442442 14 1 0 -0.708376 -2.190401 0.442464 15 16 0 -1.729881 0.000004 0.151593 16 1 0 -0.851632 1.783257 -1.252251 17 1 0 -0.851638 -1.783267 -1.252233 18 8 0 -1.967584 0.000011 1.577344 19 8 0 -2.863482 0.000001 -0.746219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421190 0.000000 3 C 2.438453 1.391870 0.000000 4 C 2.792860 2.411877 1.403182 0.000000 5 C 2.411877 2.792860 2.429918 1.395250 0.000000 6 C 1.391870 2.438453 2.820700 2.429918 1.403182 7 C 1.491824 2.455413 3.753246 4.279336 3.818197 8 C 2.455413 1.491824 2.556923 3.818197 4.279336 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 3.415889 2.157141 1.089460 12 H 2.158710 3.429605 3.909023 3.414972 2.165526 13 H 2.166615 3.304570 4.499252 4.827946 4.146895 14 H 3.304570 2.166615 2.808259 4.146895 4.827946 15 S 2.583602 2.583602 3.928623 4.913304 4.913304 16 H 2.164132 3.122848 4.374692 4.843791 4.299549 17 H 3.122848 2.164132 3.012945 4.299549 4.843791 18 O 3.318968 3.318968 4.483570 5.394572 5.394571 19 O 3.694398 3.694398 5.028077 6.074188 6.074188 6 7 8 9 10 6 C 0.000000 7 C 2.556923 0.000000 8 C 3.753246 2.676288 0.000000 9 H 3.909023 4.613649 2.812730 0.000000 10 H 3.415889 5.368192 4.708350 2.486755 0.000000 11 H 2.158842 4.708350 5.368192 4.312684 2.484381 12 H 1.088337 2.812730 4.613649 4.997336 4.312684 13 H 2.808259 1.108318 3.598982 5.412535 5.897319 14 H 4.499252 3.598982 1.108318 2.720875 4.888227 15 S 3.928623 1.781846 1.781846 4.442110 5.932293 16 H 3.012945 1.108853 3.282468 5.226110 5.918863 17 H 4.374692 3.282468 1.108853 3.080440 5.115890 18 O 4.483570 2.639320 2.639320 4.939450 6.353597 19 O 5.028077 2.649903 2.649903 5.440335 7.086931 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 4.888227 2.720874 0.000000 14 H 5.897319 5.412535 4.380809 0.000000 15 S 5.932293 4.442110 2.434327 2.434327 0.000000 16 H 5.115890 3.080440 1.748794 4.322330 2.433535 17 H 5.918863 5.226110 4.322330 1.748794 2.433535 18 O 6.353596 4.939449 2.769741 2.769741 1.445431 19 O 7.086931 5.440335 3.294740 3.294740 1.446070 16 17 18 19 16 H 0.000000 17 H 3.566523 0.000000 18 O 3.525893 3.525893 0.000000 19 O 2.735619 2.735619 2.490297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136620 0.6878847 0.6116852 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6467820831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995115680122E-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 0.000089227 0.000006287 0.000425291 2 6 0.000089227 -0.000006283 0.000425290 3 6 0.000123897 0.000025860 -0.000099025 4 6 0.000154689 -0.000010283 -0.000671897 5 6 0.000154689 0.000010276 -0.000671898 6 6 0.000123897 -0.000025861 -0.000099026 7 6 0.000090028 0.000060676 0.000791275 8 6 0.000090028 -0.000060668 0.000791274 9 1 0.000009966 0.000002252 -0.000008942 10 1 0.000005135 0.000003576 -0.000096122 11 1 0.000005135 -0.000003577 -0.000096122 12 1 0.000009966 -0.000002252 -0.000008942 13 1 0.000015307 -0.000044391 0.000093866 14 1 0.000015307 0.000044392 0.000093866 15 16 -0.000302231 0.000000001 0.000118728 16 1 0.000015139 0.000044125 0.000106332 17 1 0.000015138 -0.000044124 0.000106332 18 8 -0.001458057 -0.000000001 -0.000232486 19 8 0.000753514 -0.000000005 -0.000967795 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458057 RMS 0.000338052 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 = 0.011914550 at pt 48 Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.87440 # 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 0.710522 -0.222328 2 6 0 0.725900 -0.710527 -0.222321 3 6 0 1.926719 -1.410254 -0.145011 4 6 0 3.132086 -0.697648 -0.055278 5 6 0 3.132088 0.697636 -0.055285 6 6 0 1.926723 1.410246 -0.145025 7 6 0 -0.626730 1.338938 -0.249673 8 6 0 -0.626735 -1.338939 -0.249660 9 1 0 1.932841 -2.498579 -0.143210 10 1 0 4.072738 -1.242221 0.019105 11 1 0 4.072742 1.242207 0.019093 12 1 0 1.932849 2.498571 -0.143234 13 1 0 -0.705787 2.185454 0.461498 14 1 0 -0.705794 -2.185447 0.461520 15 16 0 -1.731318 0.000004 0.152182 16 1 0 -0.849586 1.792750 -1.236663 17 1 0 -0.849592 -1.792760 -1.236645 18 8 0 -1.984016 0.000011 1.575390 19 8 0 -2.855502 0.000001 -0.757503 --------------------------------------------------------------------- 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 1.403129 0.000000 5 C 2.412012 2.792950 2.429849 1.395284 0.000000 6 C 1.391963 2.438366 2.820500 2.429849 1.403129 7 C 1.491733 2.455741 3.753547 4.279506 3.818084 8 C 2.455741 1.491733 2.556592 3.818084 4.279506 9 H 3.429474 2.158725 1.088344 2.165474 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 2.165474 13 H 2.166282 3.302127 4.497450 4.827898 4.148488 14 H 3.302127 2.166282 2.810503 4.148488 4.827898 15 S 2.585155 2.585155 3.931715 4.917566 4.917566 16 H 2.163852 3.126890 4.377077 4.842671 4.295190 17 H 3.126890 2.163852 3.007637 4.295190 4.842671 18 O 3.328705 3.328705 4.499164 5.414823 5.414823 19 O 3.690218 3.690218 5.023305 6.068858 6.068858 6 7 8 9 10 6 C 0.000000 7 C 2.556592 0.000000 8 C 3.753547 2.677877 0.000000 9 H 3.908830 4.614030 2.812032 0.000000 10 H 3.415831 5.368391 4.708145 2.486754 0.000000 11 H 2.158835 4.708145 5.368391 4.312656 2.484428 12 H 1.088344 2.812032 4.614030 4.997150 4.312656 13 H 2.810503 1.108424 3.596295 5.410009 5.897370 14 H 4.497450 3.596295 1.108424 2.725095 4.890785 15 S 3.931715 1.781670 1.781670 4.444798 5.936994 16 H 3.007637 1.108945 3.291096 5.230014 5.917540 17 H 4.377078 3.291096 1.108945 3.071761 5.109730 18 O 4.499164 2.639282 2.639282 4.953616 6.375691 19 O 5.023305 2.649163 2.649163 5.435851 7.081436 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 4.890785 2.725095 0.000000 14 H 5.897370 5.410009 4.370902 0.000000 15 S 5.936994 4.444798 2.433842 2.433842 0.000000 16 H 5.109730 3.071761 1.748898 4.327881 2.433162 17 H 5.917540 5.230014 4.327881 1.748898 2.433162 18 O 6.375691 4.953615 2.766006 2.766006 1.445469 19 O 7.081437 5.435851 3.299006 3.299006 1.446138 16 17 18 19 16 H 0.000000 17 H 3.585509 0.000000 18 O 3.522568 3.522568 0.000000 19 O 2.732625 2.732625 2.490357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148073 0.6869579 0.6107867 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5935830315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996834773313E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084460 0.000006685 0.000403506 2 6 0.000084460 -0.000006681 0.000403508 3 6 0.000113614 0.000025286 -0.000095352 4 6 0.000138109 -0.000010179 -0.000639267 5 6 0.000138109 0.000010172 -0.000639267 6 6 0.000113614 -0.000025287 -0.000095353 7 6 0.000084806 0.000056933 0.000757480 8 6 0.000084806 -0.000056926 0.000757480 9 1 0.000009120 0.000002206 -0.000008593 10 1 0.000003391 0.000003549 -0.000091321 11 1 0.000003391 -0.000003550 -0.000091321 12 1 0.000009120 -0.000002206 -0.000008593 13 1 0.000014663 -0.000044089 0.000088813 14 1 0.000014662 0.000044089 0.000088812 15 16 -0.000280125 0.000000001 0.000113337 16 1 0.000014468 0.000041341 0.000103444 17 1 0.000014468 -0.000041339 0.000103443 18 8 -0.001382568 0.000000000 -0.000238855 19 8 0.000737431 -0.000000006 -0.000911901 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382568 RMS 0.000321918 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 = 0.012631974 at pt 48 Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.11870 # 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 0.710454 -0.216012 2 6 0 0.726984 -0.710458 -0.216005 3 6 0 1.928403 -1.410157 -0.146524 4 6 0 3.134379 -0.697665 -0.065290 5 6 0 3.134381 0.697654 -0.065297 6 6 0 1.928408 1.410149 -0.146538 7 6 0 -0.625259 1.339712 -0.237754 8 6 0 -0.625263 -1.339712 -0.237740 9 1 0 1.934479 -2.498489 -0.144834 10 1 0 4.075543 -1.242243 0.002250 11 1 0 4.075547 1.242230 0.002238 12 1 0 1.934487 2.498481 -0.144858 13 1 0 -0.703199 2.180361 0.480626 14 1 0 -0.703206 -2.180353 0.480648 15 16 0 -1.732696 0.000004 0.152769 16 1 0 -0.847579 1.802256 -1.220902 17 1 0 -0.847586 -1.802266 -1.220884 18 8 0 -2.000383 0.000011 1.573276 19 8 0 -2.847322 0.000001 -0.768701 --------------------------------------------------------------------- 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 2.820307 2.429783 1.403076 7 C 1.491646 2.456060 3.753837 4.279664 3.817967 8 C 2.456060 1.491646 2.556266 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 3.908644 3.414882 2.165423 13 H 2.165955 3.299629 4.495605 4.827842 4.150117 14 H 3.299629 2.165955 2.812813 4.150117 4.827842 15 S 2.586654 2.586654 3.934689 4.921657 4.921657 16 H 2.163584 3.130943 4.379494 4.841595 4.290872 17 H 3.130943 2.163584 3.002351 4.290872 4.841595 18 O 3.338386 3.338386 4.514604 5.434834 5.434834 19 O 3.685905 3.685905 5.018287 6.063190 6.063190 6 7 8 9 10 6 C 0.000000 7 C 2.556266 0.000000 8 C 3.753837 2.679424 0.000000 9 H 3.908644 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 2.812813 1.108528 3.593471 5.407419 5.897409 14 H 4.495605 3.593471 1.108528 2.729436 4.893399 15 S 3.934689 1.781501 1.781501 4.447382 5.941504 16 H 3.002351 1.109033 3.299697 5.233945 5.916267 17 H 4.379494 3.299697 1.109033 3.063086 5.103614 18 O 4.514603 2.639241 2.639241 4.967649 6.397514 19 O 5.018287 2.648452 2.648452 5.431140 7.075563 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.893399 2.729436 0.000000 14 H 5.897409 5.407419 4.360714 0.000000 15 S 5.941504 4.447382 2.433374 2.433374 0.000000 16 H 5.103614 3.063086 1.749001 4.333278 2.432801 17 H 5.916267 5.233946 4.333278 1.749001 2.432801 18 O 6.397514 4.967649 2.762335 2.762335 1.445508 19 O 7.075563 5.431140 3.303339 3.303339 1.446202 16 17 18 19 16 H 0.000000 17 H 3.604522 0.000000 18 O 3.519158 3.519158 0.000000 19 O 2.729759 2.729759 2.490414 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158928 0.6860689 0.6099247 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5424997216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000196 0.000000 0.000372 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998471587412E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-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 0.000079867 0.000007153 0.000382346 2 6 0.000079867 -0.000007149 0.000382343 3 6 0.000103775 0.000024731 -0.000091638 4 6 0.000122579 -0.000010005 -0.000607323 5 6 0.000122579 0.000009998 -0.000607325 6 6 0.000103775 -0.000024733 -0.000091637 7 6 0.000079699 0.000053261 0.000723971 8 6 0.000079699 -0.000053253 0.000723969 9 1 0.000008318 0.000002163 -0.000008241 10 1 0.000001762 0.000003524 -0.000086637 11 1 0.000001762 -0.000003525 -0.000086637 12 1 0.000008318 -0.000002163 -0.000008240 13 1 0.000014019 -0.000043729 0.000083783 14 1 0.000014020 0.000043730 0.000083784 15 16 -0.000259179 0.000000001 0.000107999 16 1 0.000013811 0.000038575 0.000100527 17 1 0.000013810 -0.000038576 0.000100528 18 8 -0.001308719 -0.000000001 -0.000244114 19 8 0.000720238 -0.000000004 -0.000857457 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308719 RMS 0.000306127 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 = 0.013413015 at pt 71 Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.36300 # 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 0.710387 -0.209720 2 6 0 0.728052 -0.710392 -0.209713 3 6 0 1.930016 -1.410064 -0.148052 4 6 0 3.136537 -0.697682 -0.075287 5 6 0 3.136540 0.697670 -0.075294 6 6 0 1.930020 1.410056 -0.148066 7 6 0 -0.623795 1.340464 -0.225781 8 6 0 -0.623800 -1.340464 -0.225768 9 1 0 1.936045 -2.498402 -0.146470 10 1 0 4.078161 -1.242265 -0.014565 11 1 0 4.078165 1.242251 -0.014577 12 1 0 1.936054 2.498394 -0.146495 13 1 0 -0.700607 2.175127 0.499819 14 1 0 -0.700614 -2.175119 0.499841 15 16 0 -1.734015 0.000004 0.153356 16 1 0 -0.845611 1.811771 -1.204971 17 1 0 -0.845617 -1.811780 -1.204952 18 8 0 -2.016681 0.000011 1.571000 19 8 0 -2.838945 0.000001 -0.779811 --------------------------------------------------------------------- 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 2.429720 1.395352 0.000000 6 C 1.392142 2.438201 2.820120 2.429720 1.403024 7 C 1.491561 2.456371 3.754117 4.279812 3.817846 8 C 2.456371 1.491561 2.555946 3.817846 4.279812 9 H 3.429223 2.158756 1.088356 2.165374 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 2.165374 13 H 2.165636 3.297077 4.493718 4.827779 4.151786 14 H 3.297077 2.165636 2.815189 4.151786 4.827779 15 S 2.588099 2.588099 3.937545 4.925579 4.925579 16 H 2.163329 3.135005 4.381940 4.840562 4.286597 17 H 3.135005 2.163329 2.997090 4.286597 4.840562 18 O 3.348010 3.348010 4.529886 5.454603 5.454603 19 O 3.681459 3.681459 5.013022 6.057186 6.057186 6 7 8 9 10 6 C 0.000000 7 C 2.555946 0.000000 8 C 3.754117 2.680928 0.000000 9 H 3.908463 4.614755 2.810679 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 2.810679 4.614755 4.996796 4.312605 13 H 2.815189 1.108629 3.590509 5.404766 5.897438 14 H 4.493718 3.590509 1.108629 2.733899 4.896072 15 S 3.937545 1.781338 1.781338 4.449862 5.945824 16 H 2.997090 1.109119 3.308266 5.237903 5.915042 17 H 4.381940 3.308266 1.109119 3.054420 5.097544 18 O 4.529886 2.639198 2.639198 4.981548 6.419062 19 O 5.013022 2.647769 2.647769 5.426203 7.069313 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.896072 2.733899 0.000000 14 H 5.897438 5.404766 4.350246 0.000000 15 S 5.945824 4.449862 2.432926 2.432926 0.000000 16 H 5.097544 3.054420 1.749103 4.338513 2.432450 17 H 5.915043 5.237903 4.338513 1.749103 2.432450 18 O 6.419062 4.981548 2.758733 2.758733 1.445550 19 O 7.069313 5.426203 3.307736 3.307736 1.446261 16 17 18 19 16 H 0.000000 17 H 3.623551 0.000000 18 O 3.515664 3.515663 0.000000 19 O 2.727023 2.727023 2.490468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169201 0.6852176 0.6090991 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4935310497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100002773982 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 0.000075365 0.000007505 0.000361747 2 6 0.000075365 -0.000007503 0.000361751 3 6 0.000094544 0.000024200 -0.000087850 4 6 0.000107969 -0.000009925 -0.000576071 5 6 0.000107969 0.000009919 -0.000576071 6 6 0.000094545 -0.000024201 -0.000087852 7 6 0.000074728 0.000049728 0.000690745 8 6 0.000074728 -0.000049721 0.000690746 9 1 0.000007559 0.000002121 -0.000007884 10 1 0.000000247 0.000003498 -0.000082068 11 1 0.000000247 -0.000003499 -0.000082068 12 1 0.000007559 -0.000002121 -0.000007886 13 1 0.000013379 -0.000043314 0.000078792 14 1 0.000013379 0.000043313 0.000078789 15 16 -0.000239454 0.000000000 0.000102744 16 1 0.000013180 0.000035820 0.000097580 17 1 0.000013180 -0.000035817 0.000097579 18 8 -0.001236483 0.000000001 -0.000248260 19 8 0.000701994 -0.000000005 -0.000804462 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236483 RMS 0.000290670 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 = 0.014255699 at pt 71 Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.60730 # 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 0.710322 -0.203451 2 6 0 0.729103 -0.710327 -0.203444 3 6 0 1.931556 -1.409974 -0.149593 4 6 0 3.138561 -0.697698 -0.085270 5 6 0 3.138563 0.697687 -0.085277 6 6 0 1.931561 1.409966 -0.149607 7 6 0 -0.622341 1.341192 -0.213758 8 6 0 -0.622345 -1.341192 -0.213745 9 1 0 1.937539 -2.498318 -0.148119 10 1 0 4.080594 -1.242285 -0.031340 11 1 0 4.080598 1.242271 -0.031352 12 1 0 1.937548 2.498310 -0.148143 13 1 0 -0.698012 2.169751 0.519071 14 1 0 -0.698019 -2.169744 0.519093 15 16 0 -1.735275 0.000004 0.153941 16 1 0 -0.843679 1.821288 -1.188870 17 1 0 -0.843685 -1.821297 -1.188852 18 8 0 -2.032908 0.000011 1.568562 19 8 0 -2.830372 0.000001 -0.790831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420649 0.000000 3 C 2.438123 1.392228 0.000000 4 C 2.793200 2.412388 1.402974 0.000000 5 C 2.412388 2.793200 2.429658 1.395385 0.000000 6 C 1.392228 2.438123 2.819940 2.429658 1.402974 7 C 1.491479 2.456672 3.754387 4.279949 3.817723 8 C 2.456672 1.491479 2.555633 3.817723 4.279949 9 H 3.429104 2.158771 1.088362 2.165326 3.414800 10 H 3.882625 3.397808 2.158812 1.089454 2.157272 11 H 3.397808 3.882625 3.415665 2.157272 1.089454 12 H 2.158771 3.429104 3.908289 3.414800 2.165326 13 H 2.165325 3.294470 4.491789 4.827710 4.153495 14 H 3.294470 2.165325 2.817633 4.153495 4.827710 15 S 2.589489 2.589489 3.940282 4.929330 4.929330 16 H 2.163087 3.139074 4.384414 4.839573 4.282366 17 H 3.139074 2.163087 2.991857 4.282366 4.839573 18 O 3.357571 3.357571 4.545007 5.474125 5.474125 19 O 3.676880 3.676880 5.007511 6.050848 6.050848 6 7 8 9 10 6 C 0.000000 7 C 2.555633 0.000000 8 C 3.754387 2.682385 0.000000 9 H 3.908289 4.615099 2.810028 0.000000 10 H 3.415665 5.368913 4.707515 2.486753 0.000000 11 H 2.158812 4.707515 5.368913 4.312580 2.484557 12 H 1.088362 2.810028 4.615099 4.996629 4.312580 13 H 2.817633 1.108727 3.587405 5.402050 5.897459 14 H 4.491789 3.587405 1.108727 2.738485 4.898806 15 S 3.940282 1.781183 1.781183 4.452238 5.949954 16 H 2.991857 1.109201 3.316797 5.241884 5.913868 17 H 4.384414 3.316797 1.109201 3.045767 5.091524 18 O 4.545007 2.639154 2.639154 4.995307 6.440333 19 O 5.007511 2.647113 2.647113 5.421038 7.062687 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.898806 2.738485 0.000000 14 H 5.897459 5.402050 4.339495 0.000000 15 S 5.949954 4.452238 2.432497 2.432497 0.000000 16 H 5.091524 3.045767 1.749203 4.343581 2.432111 17 H 5.913868 5.241884 4.343581 1.749203 2.432111 18 O 6.440333 4.995307 2.755204 2.755204 1.445592 19 O 7.062687 5.421038 3.312193 3.312193 1.446316 16 17 18 19 16 H 0.000000 17 H 3.642586 0.000000 18 O 3.512086 3.512086 0.000000 19 O 2.724421 2.724421 2.490519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178907 0.6844038 0.6083099 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4466773304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100150480293 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071025 0.000007920 0.000341734 2 6 0.000071025 -0.000007915 0.000341733 3 6 0.000085743 0.000023689 -0.000084046 4 6 0.000094340 -0.000009783 -0.000545480 5 6 0.000094341 0.000009777 -0.000545482 6 6 0.000085743 -0.000023690 -0.000084046 7 6 0.000069871 0.000046284 0.000657815 8 6 0.000069871 -0.000046277 0.000657814 9 1 0.000006842 0.000002080 -0.000007529 10 1 -0.000001164 0.000003474 -0.000077600 11 1 -0.000001164 -0.000003475 -0.000077600 12 1 0.000006842 -0.000002081 -0.000007529 13 1 0.000012741 -0.000042839 0.000073830 14 1 0.000012742 0.000042840 0.000073831 15 16 -0.000220802 0.000000001 0.000097543 16 1 0.000012585 0.000033083 0.000094605 17 1 0.000012584 -0.000033084 0.000094605 18 8 -0.001165863 -0.000000001 -0.000251297 19 8 0.000682699 -0.000000004 -0.000752902 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165863 RMS 0.000275538 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 = 0.015172545 at pt 71 Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.85160 # 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 0.710260 -0.197205 2 6 0 0.730135 -0.710265 -0.197198 3 6 0 1.933023 -1.409887 -0.151147 4 6 0 3.140451 -0.697715 -0.095239 5 6 0 3.140453 0.697703 -0.095246 6 6 0 1.933028 1.409879 -0.151161 7 6 0 -0.620895 1.341897 -0.201687 8 6 0 -0.620899 -1.341897 -0.201673 9 1 0 1.938961 -2.498238 -0.149778 10 1 0 4.082844 -1.242305 -0.048075 11 1 0 4.082848 1.242291 -0.048088 12 1 0 1.938969 2.498230 -0.149802 13 1 0 -0.695415 2.164235 0.538377 14 1 0 -0.695422 -2.164227 0.538399 15 16 0 -1.736477 0.000004 0.154525 16 1 0 -0.841784 1.830803 -1.172603 17 1 0 -0.841790 -1.830813 -1.172584 18 8 0 -2.049060 0.000011 1.565962 19 8 0 -2.821603 0.000001 -0.801759 --------------------------------------------------------------------- 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 2.456963 3.754646 4.280078 3.817598 8 C 2.456963 1.491400 2.555327 3.817598 4.280078 9 H 3.428989 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 3.428989 3.908122 3.414761 2.165280 13 H 2.165023 3.291810 4.489820 4.827638 4.155247 14 H 3.291810 2.165023 2.820147 4.155247 4.827638 15 S 2.590823 2.590823 3.942900 4.932911 4.932911 16 H 2.162858 3.143147 4.386913 4.838627 4.278180 17 H 3.143147 2.162858 2.986654 4.278181 4.838627 18 O 3.367069 3.367069 4.559963 5.493399 5.493399 19 O 3.672167 3.672167 5.001755 6.044176 6.044176 6 7 8 9 10 6 C 0.000000 7 C 2.555327 0.000000 8 C 3.754646 2.683793 0.000000 9 H 3.908122 4.615430 2.809395 0.000000 10 H 3.415613 5.369064 4.707304 2.486754 0.000000 11 H 2.158804 4.707304 5.369064 4.312557 2.484596 12 H 1.088368 2.809395 4.615430 4.996468 4.312557 13 H 2.820147 1.108823 3.584157 5.399273 5.897474 14 H 4.489819 3.584157 1.108823 2.743196 4.901603 15 S 3.942900 1.781035 1.781035 4.454509 5.953895 16 H 2.986654 1.109279 3.325285 5.245885 5.912742 17 H 4.386913 3.325285 1.109279 3.037131 5.085556 18 O 4.559963 2.639108 2.639108 5.008924 6.461324 19 O 5.001755 2.646486 2.646486 5.415648 7.055689 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 4.901603 2.743196 0.000000 14 H 5.897473 5.399272 4.328462 0.000000 15 S 5.953895 4.454509 2.432087 2.432087 0.000000 16 H 5.085556 3.037131 1.749301 4.348473 2.431783 17 H 5.912742 5.245885 4.348473 1.749301 2.431783 18 O 6.461324 5.008924 2.751754 2.751754 1.445636 19 O 7.055689 5.415648 3.316707 3.316707 1.446367 16 17 18 19 16 H 0.000000 17 H 3.661616 0.000000 18 O 3.508426 3.508426 0.000000 19 O 2.721957 2.721957 2.490567 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188062 0.6836274 0.6075569 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4019379867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100290430169 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=6.41D-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 0.000066816 0.000008299 0.000322258 2 6 0.000066816 -0.000008296 0.000322259 3 6 0.000077446 0.000023199 -0.000080203 4 6 0.000081616 -0.000009660 -0.000515542 5 6 0.000081616 0.000009654 -0.000515544 6 6 0.000077446 -0.000023200 -0.000080207 7 6 0.000065141 0.000042966 0.000625177 8 6 0.000065140 -0.000042961 0.000625177 9 1 0.000006167 0.000002041 -0.000007169 10 1 -0.000002472 0.000003452 -0.000073234 11 1 -0.000002472 -0.000003452 -0.000073235 12 1 0.000006167 -0.000002041 -0.000007170 13 1 0.000012107 -0.000042308 0.000068911 14 1 0.000012106 0.000042308 0.000068909 15 16 -0.000203251 0.000000000 0.000092418 16 1 0.000012017 0.000030370 0.000091601 17 1 0.000012018 -0.000030367 0.000091601 18 8 -0.001096830 0.000000000 -0.000253250 19 8 0.000662404 -0.000000004 -0.000702757 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096830 RMS 0.000260720 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 = 0.016171474 at pt 71 Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.09590 # 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 0.710200 -0.190981 2 6 0 0.731149 -0.710205 -0.190974 3 6 0 1.934417 -1.409804 -0.152712 4 6 0 3.142207 -0.697731 -0.105193 5 6 0 3.142209 0.697719 -0.105200 6 6 0 1.934422 1.409796 -0.152726 7 6 0 -0.619458 1.342576 -0.189568 8 6 0 -0.619463 -1.342576 -0.189554 9 1 0 1.940309 -2.498160 -0.151447 10 1 0 4.084909 -1.242324 -0.064772 11 1 0 4.084914 1.242309 -0.064785 12 1 0 1.940318 2.498152 -0.151472 13 1 0 -0.692818 2.158576 0.557730 14 1 0 -0.692825 -2.158569 0.557752 15 16 0 -1.737619 0.000004 0.155106 16 1 0 -0.839924 1.840311 -1.156170 17 1 0 -0.839930 -1.840320 -1.156152 18 8 0 -2.065135 0.000011 1.563200 19 8 0 -2.812640 0.000001 -0.812592 --------------------------------------------------------------------- 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 2.412615 1.402876 0.000000 5 C 2.412615 2.793352 2.429541 1.395449 0.000000 6 C 1.392393 2.437977 2.819600 2.429541 1.402876 7 C 1.491324 2.457244 3.754895 4.280198 3.817473 8 C 2.457244 1.491324 2.555031 3.817473 4.280198 9 H 3.428878 2.158800 1.088373 2.165235 3.414725 10 H 3.882779 3.398056 2.158796 1.089451 2.157332 11 H 3.398056 3.882779 3.415563 2.157332 1.089451 12 H 2.158800 3.428878 3.907961 3.414725 2.165235 13 H 2.164729 3.289095 4.487810 4.827564 4.157044 14 H 3.289095 2.164729 2.822731 4.157044 4.827564 15 S 2.592100 2.592100 3.945397 4.936323 4.936323 16 H 2.162642 3.147222 4.389436 4.837724 4.274043 17 H 3.147222 2.162642 2.981483 4.274043 4.837724 18 O 3.376498 3.376498 4.574752 5.512421 5.512421 19 O 3.667321 3.667321 4.995753 6.037172 6.037172 6 7 8 9 10 6 C 0.000000 7 C 2.555031 0.000000 8 C 3.754895 2.685152 0.000000 9 H 3.907961 4.615747 2.808783 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 2.808783 4.615747 4.996313 4.312534 13 H 2.822731 1.108915 3.580765 5.396433 5.897483 14 H 4.487810 3.580765 1.108915 2.748033 4.904466 15 S 3.945397 1.780894 1.780894 4.456675 5.957647 16 H 2.981483 1.109354 3.333724 5.249905 5.911664 17 H 4.389436 3.333724 1.109354 3.028518 5.079641 18 O 4.574752 2.639063 2.639063 5.022396 6.482032 19 O 4.995753 2.645886 2.645886 5.410033 7.048319 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 4.904466 2.748033 0.000000 14 H 5.897483 5.396433 4.317145 0.000000 15 S 5.957647 4.456675 2.431697 2.431697 0.000000 16 H 5.079641 3.028518 1.749396 4.353183 2.431467 17 H 5.911664 5.249905 4.353183 1.749396 2.431467 18 O 6.482032 5.022396 2.748386 2.748386 1.445681 19 O 7.048319 5.410033 3.321277 3.321277 1.446413 16 17 18 19 16 H 0.000000 17 H 3.680631 0.000000 18 O 3.504685 3.504685 0.000000 19 O 2.719632 2.719632 2.490613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196681 0.6828883 0.6068400 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3593117495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100422771047 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 0.000062751 0.000008669 0.000303303 2 6 0.000062751 -0.000008666 0.000303303 3 6 0.000069624 0.000022731 -0.000076337 4 6 0.000069777 -0.000009536 -0.000486232 5 6 0.000069777 0.000009531 -0.000486232 6 6 0.000069623 -0.000022732 -0.000076336 7 6 0.000060529 0.000039774 0.000592832 8 6 0.000060529 -0.000039767 0.000592833 9 1 0.000005532 0.000002004 -0.000006811 10 1 -0.000003680 0.000003429 -0.000068969 11 1 -0.000003680 -0.000003430 -0.000068968 12 1 0.000005532 -0.000002004 -0.000006810 13 1 0.000011475 -0.000041718 0.000064030 14 1 0.000011476 0.000041719 0.000064031 15 16 -0.000186763 0.000000001 0.000087367 16 1 0.000011479 0.000027675 0.000088568 17 1 0.000011479 -0.000027676 0.000088569 18 8 -0.001029363 -0.000000001 -0.000254146 19 8 0.000641152 -0.000000004 -0.000653998 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029363 RMS 0.000246206 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 = 0.017265587 at pt 71 Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.34020 # 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 0.710143 -0.184778 2 6 0 0.732144 -0.710147 -0.184770 3 6 0 1.935738 -1.409725 -0.154289 4 6 0 3.143829 -0.697746 -0.115133 5 6 0 3.143831 0.697734 -0.115140 6 6 0 1.935743 1.409716 -0.154303 7 6 0 -0.618031 1.343229 -0.177404 8 6 0 -0.618035 -1.343228 -0.177390 9 1 0 1.941585 -2.498086 -0.153125 10 1 0 4.086793 -1.242341 -0.081432 11 1 0 4.086797 1.242327 -0.081444 12 1 0 1.941593 2.498078 -0.153150 13 1 0 -0.690222 2.152777 0.577123 14 1 0 -0.690229 -2.152768 0.577145 15 16 0 -1.738702 0.000004 0.155686 16 1 0 -0.838099 1.849806 -1.139575 17 1 0 -0.838105 -1.849815 -1.139557 18 8 0 -2.081130 0.000011 1.560275 19 8 0 -2.803485 0.000001 -0.823329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420290 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 2.457514 3.755132 4.280309 3.817348 8 C 2.457514 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 3.907808 3.414690 2.165193 13 H 2.164444 3.286326 4.485760 4.827488 4.158887 14 H 3.286326 2.164444 2.825387 4.158887 4.827488 15 S 2.593319 2.593319 3.947775 4.939565 4.939565 16 H 2.162439 3.151297 4.391981 4.836864 4.269954 17 H 3.151297 2.162439 2.976346 4.269954 4.836864 18 O 3.385855 3.385855 4.589369 5.531189 5.531189 19 O 3.662340 3.662340 4.989506 6.029837 6.029837 6 7 8 9 10 6 C 0.000000 7 C 2.554743 0.000000 8 C 3.755132 2.686457 0.000000 9 H 3.907808 4.616051 2.808192 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 2.808192 4.616051 4.996165 4.312513 13 H 2.825387 1.109004 3.577227 5.393533 5.897490 14 H 4.485760 3.577227 1.109004 2.752995 4.907397 15 S 3.947775 1.780760 1.780760 4.458736 5.961211 16 H 2.976346 1.109425 3.342109 5.253941 5.910635 17 H 4.391981 3.342109 1.109425 3.019930 5.073783 18 O 4.589369 2.639018 2.639018 5.035719 6.502454 19 O 4.989506 2.645315 2.645315 5.404193 7.040579 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 4.907397 2.752995 0.000000 14 H 5.897490 5.393533 4.305545 0.000000 15 S 5.961211 4.458736 2.431327 2.431327 0.000000 16 H 5.073783 3.019930 1.749489 4.357705 2.431164 17 H 5.910635 5.253941 4.357705 1.749489 2.431164 18 O 6.502454 5.035719 2.745106 2.745106 1.445727 19 O 7.040579 5.404193 3.325897 3.325897 1.446456 16 17 18 19 16 H 0.000000 17 H 3.699621 0.000000 18 O 3.500865 3.500865 0.000000 19 O 2.717450 2.717450 2.490656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204777 0.6821864 0.6061591 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3187977362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100547645072 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058840 0.000009050 0.000284844 2 6 0.000058840 -0.000009048 0.000284845 3 6 0.000062244 0.000022287 -0.000072443 4 6 0.000058807 -0.000009391 -0.000457522 5 6 0.000058807 0.000009387 -0.000457526 6 6 0.000062244 -0.000022288 -0.000072448 7 6 0.000056031 0.000036700 0.000560779 8 6 0.000056031 -0.000036695 0.000560780 9 1 0.000004937 0.000001969 -0.000006449 10 1 -0.000004792 0.000003408 -0.000064800 11 1 -0.000004792 -0.000003409 -0.000064801 12 1 0.000004937 -0.000001969 -0.000006452 13 1 0.000010849 -0.000041070 0.000059196 14 1 0.000010849 0.000041069 0.000059193 15 16 -0.000171305 0.000000000 0.000082391 16 1 0.000010966 0.000025013 0.000085508 17 1 0.000010967 -0.000025009 0.000085507 18 8 -0.000963435 0.000000000 -0.000254012 19 8 0.000618975 -0.000000004 -0.000606591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963435 RMS 0.000231984 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 = 0.018476405 at pt 95 Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.58450 # 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 0.710087 -0.178594 2 6 0 0.733119 -0.710092 -0.178587 3 6 0 1.936984 -1.409649 -0.155875 4 6 0 3.145317 -0.697761 -0.125058 5 6 0 3.145320 0.697749 -0.125065 6 6 0 1.936989 1.409641 -0.155889 7 6 0 -0.616613 1.343854 -0.165197 8 6 0 -0.616618 -1.343853 -0.165184 9 1 0 1.942786 -2.498016 -0.154811 10 1 0 4.088495 -1.242358 -0.098054 11 1 0 4.088499 1.242343 -0.098066 12 1 0 1.942795 2.498008 -0.154837 13 1 0 -0.687629 2.146835 0.596551 14 1 0 -0.687636 -2.146827 0.596572 15 16 0 -1.739726 0.000004 0.156263 16 1 0 -0.836307 1.859283 -1.122820 17 1 0 -0.836313 -1.859291 -1.122802 18 8 0 -2.097042 0.000011 1.557187 19 8 0 -2.794138 0.000000 -0.833968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420179 0.000000 3 C 2.437844 1.392546 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 1.392546 2.437844 2.819289 2.429434 1.402784 7 C 1.491182 2.457773 3.755359 4.280412 3.817224 8 C 2.457773 1.491182 2.554466 3.817224 4.280412 9 H 3.428671 2.158827 1.088383 2.165152 3.414657 10 H 3.882919 3.398284 2.158779 1.089449 2.157388 11 H 3.398284 3.882919 3.415468 2.157388 1.089449 12 H 2.158827 3.428671 3.907661 3.414657 2.165152 13 H 2.164168 3.283503 4.483672 4.827414 4.160778 14 H 3.283503 2.164168 2.828116 4.160778 4.827414 15 S 2.594480 2.594480 3.950031 4.942638 4.942638 16 H 2.162249 3.155370 4.394547 4.836045 4.265915 17 H 3.155370 2.162249 2.971246 4.265915 4.836045 18 O 3.395139 3.395139 4.603812 5.549700 5.549700 19 O 3.657226 3.657226 4.983015 6.022172 6.022172 6 7 8 9 10 6 C 0.000000 7 C 2.554466 0.000000 8 C 3.755359 2.687707 0.000000 9 H 3.907661 4.616340 2.807623 0.000000 10 H 3.415468 5.369454 4.706686 2.486757 0.000000 11 H 2.158779 4.706686 5.369454 4.312492 2.484702 12 H 1.088383 2.807623 4.616340 4.996024 4.312492 13 H 2.828116 1.109091 3.573540 5.390572 5.897496 14 H 4.483672 3.573540 1.109091 2.758085 4.910396 15 S 3.950031 1.780633 1.780633 4.460692 5.964587 16 H 2.971246 1.109493 3.350435 5.257990 5.909653 17 H 4.394546 3.350435 1.109493 3.011373 5.067983 18 O 4.603812 2.638975 2.638975 5.048890 6.522589 19 O 4.983015 2.644771 2.644771 5.398129 7.032472 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 4.910396 2.758085 0.000000 14 H 5.897496 5.390572 4.293662 0.000000 15 S 5.964587 4.460692 2.430977 2.430977 0.000000 16 H 5.067983 3.011373 1.749579 4.362033 2.430872 17 H 5.909653 5.257990 4.362033 1.749579 2.430872 18 O 6.522589 5.048890 2.741919 2.741919 1.445774 19 O 7.032472 5.398129 3.330566 3.330566 1.446493 16 17 18 19 16 H 0.000000 17 H 3.718574 0.000000 18 O 3.496967 3.496967 0.000000 19 O 2.715413 2.715413 2.490696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212365 0.6815216 0.6055141 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2803952732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100665188870 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 0.000055049 0.000009367 0.000266859 2 6 0.000055048 -0.000009363 0.000266861 3 6 0.000055376 0.000021866 -0.000068537 4 6 0.000048639 -0.000009301 -0.000429409 5 6 0.000048639 0.000009296 -0.000429400 6 6 0.000055375 -0.000021867 -0.000068531 7 6 0.000051658 0.000033774 0.000529011 8 6 0.000051657 -0.000033768 0.000529011 9 1 0.000004381 0.000001935 -0.000006093 10 1 -0.000005812 0.000003388 -0.000060726 11 1 -0.000005813 -0.000003389 -0.000060722 12 1 0.000004381 -0.000001935 -0.000006088 13 1 0.000010225 -0.000040359 0.000054403 14 1 0.000010227 0.000040363 0.000054409 15 16 -0.000156847 0.000000001 0.000077502 16 1 0.000010479 0.000022369 0.000082413 17 1 0.000010478 -0.000022374 0.000082415 18 8 -0.000899021 0.000000001 -0.000252838 19 8 0.000595883 -0.000000005 -0.000560540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899021 RMS 0.000218045 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 = 0.019802931 at pt 95 Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.82880 # 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 0.710035 -0.172429 2 6 0 0.734075 -0.710039 -0.172421 3 6 0 1.938155 -1.409577 -0.157471 4 6 0 3.146673 -0.697775 -0.134970 5 6 0 3.146675 0.697763 -0.134976 6 6 0 1.938160 1.409569 -0.157485 7 6 0 -0.615206 1.344451 -0.152950 8 6 0 -0.615210 -1.344450 -0.152936 9 1 0 1.943915 -2.497949 -0.156506 10 1 0 4.090016 -1.242374 -0.114640 11 1 0 4.090020 1.242359 -0.114652 12 1 0 1.943923 2.497941 -0.156530 13 1 0 -0.685039 2.140753 0.616006 14 1 0 -0.685046 -2.140744 0.616028 15 16 0 -1.740692 0.000004 0.156838 16 1 0 -0.834548 1.868736 -1.105908 17 1 0 -0.834554 -1.868745 -1.105889 18 8 0 -2.112868 0.000011 1.553936 19 8 0 -2.784602 0.000000 -0.844507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420074 0.000000 3 C 2.437782 1.392618 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 1.392618 2.437782 2.819145 2.429384 1.402741 7 C 1.491116 2.458021 3.755574 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 3.398390 2.158771 1.089448 2.157415 11 H 3.398390 3.882984 3.415423 2.157415 1.089448 12 H 2.158839 3.428574 3.907522 3.414626 2.165113 13 H 2.163902 3.280627 4.481546 4.827341 4.162719 14 H 3.280627 2.163902 2.830917 4.162719 4.827341 15 S 2.595581 2.595581 3.952167 4.945542 4.945542 16 H 2.162072 3.159439 4.397130 4.835269 4.261927 17 H 3.159439 2.162072 2.966184 4.261927 4.835269 18 O 3.404345 3.404345 4.618077 5.567951 5.567951 19 O 3.651978 3.651978 4.976280 6.014180 6.014180 6 7 8 9 10 6 C 0.000000 7 C 2.554200 0.000000 8 C 3.755574 2.688901 0.000000 9 H 3.907522 4.616616 2.807079 0.000000 10 H 3.415423 5.369566 4.706489 2.486759 0.000000 11 H 2.158771 4.706489 5.369566 4.312473 2.484733 12 H 1.088388 2.807079 4.616616 4.995890 4.312473 13 H 2.830917 1.109174 3.569704 5.387553 5.897503 14 H 4.481546 3.569704 1.109174 2.763302 4.913467 15 S 3.952167 1.780513 1.780513 4.462541 5.967776 16 H 2.966185 1.109556 3.358695 5.262049 5.908718 17 H 4.397130 3.358695 1.109556 3.002851 5.062243 18 O 4.618077 2.638933 2.638933 5.061907 6.542433 19 O 4.976280 2.644254 2.644254 5.391843 7.024000 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 4.913467 2.763302 0.000000 14 H 5.897502 5.387552 4.281497 0.000000 15 S 5.967776 4.462541 2.430647 2.430647 0.000000 16 H 5.062243 3.002852 1.749667 4.366159 2.430593 17 H 5.908718 5.262049 4.366159 1.749667 2.430593 18 O 6.542433 5.061906 2.738828 2.738828 1.445821 19 O 7.024000 5.391843 3.335278 3.335279 1.446527 16 17 18 19 16 H 0.000000 17 H 3.737481 0.000000 18 O 3.492993 3.492993 0.000000 19 O 2.713524 2.713525 2.490734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219458 0.6808938 0.6049050 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2441024387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000153 0.000000 0.000408 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100775533296 A.U. after 12 cycles NFock= 11 Conv=0.79D-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 0.000051405 0.000009677 0.000249329 2 6 0.000051406 -0.000009678 0.000249323 3 6 0.000048942 0.000021463 -0.000064605 4 6 0.000039281 -0.000009197 -0.000401833 5 6 0.000039281 0.000009193 -0.000401851 6 6 0.000048944 -0.000021464 -0.000064617 7 6 0.000047396 0.000030982 0.000497526 8 6 0.000047396 -0.000030979 0.000497526 9 1 0.000003861 0.000001903 -0.000005730 10 1 -0.000006744 0.000003370 -0.000056734 11 1 -0.000006743 -0.000003369 -0.000056740 12 1 0.000003861 -0.000001903 -0.000005736 13 1 0.000009609 -0.000039596 0.000049670 14 1 0.000009607 0.000039593 0.000049662 15 16 -0.000143351 0.000000001 0.000072685 16 1 0.000010013 0.000019770 0.000079291 17 1 0.000010016 -0.000019760 0.000079289 18 8 -0.000836091 -0.000000003 -0.000250665 19 8 0.000571911 -0.000000002 -0.000515792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836091 RMS 0.000204375 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 = 0.021275578 at pt 95 Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.07310 # 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 0.735012 0.709985 -0.166281 2 6 0 0.735010 -0.709989 -0.166274 3 6 0 1.939252 -1.409508 -0.159075 4 6 0 3.147896 -0.697789 -0.144866 5 6 0 3.147898 0.697777 -0.144873 6 6 0 1.939257 1.409500 -0.159089 7 6 0 -0.613808 1.345018 -0.140664 8 6 0 -0.613813 -1.345018 -0.140650 9 1 0 1.944969 -2.497885 -0.158206 10 1 0 4.091356 -1.242389 -0.131190 11 1 0 4.091360 1.242374 -0.131203 12 1 0 1.944977 2.497877 -0.158232 13 1 0 -0.682455 2.134529 0.635483 14 1 0 -0.682462 -2.134521 0.635504 15 16 0 -1.741598 0.000004 0.157410 16 1 0 -0.832820 1.878161 -1.088841 17 1 0 -0.832827 -1.878169 -1.088822 18 8 0 -2.128605 0.000011 1.550521 19 8 0 -2.774878 0.000000 -0.854944 --------------------------------------------------------------------- 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 2.819009 2.429337 1.402699 7 C 1.491053 2.458256 3.755778 4.280595 3.816985 8 C 2.458256 1.491053 2.553945 3.816985 4.280595 9 H 3.428482 2.158851 1.088392 2.165077 3.414597 10 H 3.883045 3.398491 2.158764 1.089447 2.157439 11 H 3.398491 3.883045 3.415381 2.157439 1.089447 12 H 2.158851 3.428482 3.907390 3.414597 2.165077 13 H 2.163646 3.277698 4.479383 4.827272 4.164711 14 H 3.277698 2.163646 2.833793 4.164711 4.827273 15 S 2.596623 2.596623 3.954181 4.948276 4.948276 16 H 2.161909 3.163502 4.399730 4.834533 4.257993 17 H 3.163502 2.161909 2.961164 4.257993 4.834533 18 O 3.413470 3.413470 4.632162 5.585940 5.585940 19 O 3.646596 3.646596 4.969302 6.005861 6.005861 6 7 8 9 10 6 C 0.000000 7 C 2.553945 0.000000 8 C 3.755778 2.690036 0.000000 9 H 3.907390 4.616877 2.806559 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 2.806559 4.616877 4.995763 4.312455 13 H 2.833793 1.109253 3.565718 5.384474 5.897511 14 H 4.479383 3.565718 1.109253 2.768647 4.916611 15 S 3.954181 1.780400 1.780400 4.464285 5.970778 16 H 2.961164 1.109616 3.366885 5.266116 5.907829 17 H 4.399729 3.366884 1.109616 2.994369 5.056565 18 O 4.632162 2.638894 2.638894 5.074765 6.561984 19 O 4.969302 2.643765 2.643765 5.385335 7.015164 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 4.916611 2.768647 0.000000 14 H 5.897511 5.384475 4.269050 0.000000 15 S 5.970778 4.464285 2.430337 2.430337 0.000000 16 H 5.056565 2.994368 1.749750 4.370079 2.430328 17 H 5.907829 5.266116 4.370078 1.749750 2.430328 18 O 6.561984 5.074765 2.735838 2.735839 1.445868 19 O 7.015163 5.385334 3.340032 3.340032 1.446557 16 17 18 19 16 H 0.000000 17 H 3.756330 0.000000 18 O 3.488945 3.488945 0.000000 19 O 2.711786 2.711786 2.490769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226069 0.6803029 0.6043316 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2099180303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100878803224 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 0.000047916 0.000009997 0.000232205 2 6 0.000047915 -0.000009992 0.000232218 3 6 0.000042932 0.000021088 -0.000060673 4 6 0.000030711 -0.000009083 -0.000374831 5 6 0.000030712 0.000009078 -0.000374811 6 6 0.000042929 -0.000021088 -0.000060667 7 6 0.000043245 0.000028325 0.000466313 8 6 0.000043244 -0.000028318 0.000466313 9 1 0.000003379 0.000001873 -0.000005378 10 1 -0.000007589 0.000003349 -0.000052837 11 1 -0.000007591 -0.000003351 -0.000052830 12 1 0.000003378 -0.000001873 -0.000005372 13 1 0.000008996 -0.000038767 0.000044971 14 1 0.000008998 0.000038770 0.000044980 15 16 -0.000130802 -0.000000002 0.000067948 16 1 0.000009572 0.000017188 0.000076137 17 1 0.000009570 -0.000017197 0.000076138 18 8 -0.000774606 0.000000005 -0.000247504 19 8 0.000547092 -0.000000004 -0.000472321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774606 RMS 0.000190964 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 = 0.022921566 at pt 95 Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.31740 # 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 0.709938 -0.160150 2 6 0 0.735925 -0.709942 -0.160143 3 6 0 1.940273 -1.409444 -0.160687 4 6 0 3.148985 -0.697802 -0.154748 5 6 0 3.148988 0.697790 -0.154755 6 6 0 1.940278 1.409436 -0.160700 7 6 0 -0.612421 1.345556 -0.128341 8 6 0 -0.612426 -1.345555 -0.128327 9 1 0 1.945949 -2.497825 -0.159913 10 1 0 4.092517 -1.242403 -0.147707 11 1 0 4.092522 1.242388 -0.147719 12 1 0 1.945957 2.497817 -0.159938 13 1 0 -0.679878 2.128166 0.654973 14 1 0 -0.679885 -2.128157 0.654995 15 16 0 -1.742446 0.000004 0.157979 16 1 0 -0.831124 1.887552 -1.071623 17 1 0 -0.831130 -1.887560 -1.071604 18 8 0 -2.144251 0.000012 1.546944 19 8 0 -2.764966 0.000000 -0.865277 --------------------------------------------------------------------- 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 2.158862 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 2.158862 3.428396 3.907266 3.414570 2.165042 13 H 2.163401 3.274717 4.477184 4.827209 4.166756 14 H 3.274717 2.163401 2.836744 4.166755 4.827209 15 S 2.597604 2.597604 3.956072 4.950842 4.950842 16 H 2.161760 3.167555 4.402343 4.833837 4.254112 17 H 3.167556 2.161760 2.956187 4.254112 4.833838 18 O 3.422512 3.422512 4.646063 5.603664 5.603664 19 O 3.641081 3.641081 4.962082 5.997217 5.997217 6 7 8 9 10 6 C 0.000000 7 C 2.553703 0.000000 8 C 3.755971 2.691111 0.000000 9 H 3.907266 4.617124 2.806066 0.000000 10 H 3.415341 5.369763 4.706113 2.486763 0.000000 11 H 2.158756 4.706113 5.369763 4.312437 2.484790 12 H 1.088397 2.806066 4.617124 4.995643 4.312437 13 H 2.836744 1.109329 3.561580 5.381339 5.897524 14 H 4.477184 3.561580 1.109329 2.774119 4.919829 15 S 3.956072 1.780294 1.780294 4.465922 5.973593 16 H 2.956187 1.109672 3.374998 5.270188 5.906985 17 H 4.402343 3.374999 1.109672 2.985929 5.050952 18 O 4.646063 2.638858 2.638858 5.087464 6.581240 19 O 4.962082 2.643302 2.643302 5.378605 7.005966 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 4.919829 2.774119 0.000000 14 H 5.897524 5.381339 4.256323 0.000000 15 S 5.973593 4.465922 2.430047 2.430047 0.000000 16 H 5.050952 2.985929 1.749830 4.373786 2.430075 17 H 5.906986 5.270188 4.373786 1.749830 2.430075 18 O 6.581240 5.087463 2.732955 2.732955 1.445916 19 O 7.005966 5.378605 3.344823 3.344824 1.446582 16 17 18 19 16 H 0.000000 17 H 3.775112 0.000000 18 O 3.484825 3.484825 0.000000 19 O 2.710199 2.710199 2.490802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232210 0.6797487 0.6037938 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1778418297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100975117341 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 0.000044533 0.000010234 0.000215510 2 6 0.000044534 -0.000010235 0.000215494 3 6 0.000037424 0.000020734 -0.000056730 4 6 0.000022856 -0.000009036 -0.000348294 5 6 0.000022856 0.000009033 -0.000348318 6 6 0.000037426 -0.000020736 -0.000056733 7 6 0.000039202 0.000025817 0.000435366 8 6 0.000039203 -0.000025816 0.000435366 9 1 0.000002931 0.000001845 -0.000005015 10 1 -0.000008354 0.000003334 -0.000049007 11 1 -0.000008352 -0.000003333 -0.000049016 12 1 0.000002932 -0.000001845 -0.000005023 13 1 0.000008392 -0.000037884 0.000040340 14 1 0.000008390 0.000037882 0.000040331 15 16 -0.000119127 0.000000006 0.000063326 16 1 0.000009147 0.000014660 0.000072953 17 1 0.000009149 -0.000014650 0.000072953 18 8 -0.000714538 -0.000000008 -0.000243370 19 8 0.000521395 -0.000000002 -0.000430135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714538 RMS 0.000177799 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 = 0.024771235 at pt 95 Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.56170 # 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 0.709893 -0.154035 2 6 0 0.736818 -0.709897 -0.154028 3 6 0 1.941218 -1.409384 -0.162304 4 6 0 3.149943 -0.697815 -0.164615 5 6 0 3.149945 0.697803 -0.164623 6 6 0 1.941223 1.409375 -0.162319 7 6 0 -0.611045 1.346062 -0.115984 8 6 0 -0.611049 -1.346061 -0.115970 9 1 0 1.946855 -2.497769 -0.161624 10 1 0 4.093500 -1.242416 -0.164189 11 1 0 4.093504 1.242400 -0.164202 12 1 0 1.946863 2.497761 -0.161650 13 1 0 -0.677310 2.121664 0.674474 14 1 0 -0.677317 -2.121655 0.674495 15 16 0 -1.743235 0.000004 0.158544 16 1 0 -0.829457 1.896904 -1.054256 17 1 0 -0.829463 -1.896911 -1.054237 18 8 0 -2.159803 0.000011 1.543203 19 8 0 -2.754870 0.000000 -0.875504 --------------------------------------------------------------------- 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 2.413178 1.402623 0.000000 5 C 2.413178 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 2.163166 3.271683 4.474950 4.827152 4.168854 14 H 3.271683 2.163166 2.839769 4.168854 4.827152 15 S 2.598523 2.598523 3.957842 4.953238 4.953238 16 H 2.161624 3.171599 4.404969 4.833182 4.250286 17 H 3.171599 2.161623 2.951255 4.250286 4.833182 18 O 3.431469 3.431469 4.659778 5.621122 5.621122 19 O 3.635432 3.635432 4.954620 5.988249 5.988249 6 7 8 9 10 6 C 0.000000 7 C 2.553473 0.000000 8 C 3.756152 2.692124 0.000000 9 H 3.907149 4.617356 2.805600 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 2.805600 4.617356 4.995530 4.312421 13 H 2.839770 1.109402 3.557290 5.378146 5.897543 14 H 4.474951 3.557290 1.109402 2.779718 4.923123 15 S 3.957842 1.780195 1.780195 4.467453 5.976222 16 H 2.951255 1.109723 3.383032 5.274263 5.906187 17 H 4.404969 3.383032 1.109723 2.977538 5.045405 18 O 4.659778 2.638827 2.638827 5.099998 6.600198 19 O 4.954620 2.642866 2.642866 5.371657 6.996409 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 4.923123 2.779719 0.000000 14 H 5.897543 5.378147 4.243319 0.000000 15 S 5.976222 4.467453 2.429778 2.429778 0.000000 16 H 5.045405 2.977537 1.749907 4.377276 2.429836 17 H 5.906187 5.274263 4.377275 1.749907 2.429836 18 O 6.600198 5.099999 2.730181 2.730181 1.445963 19 O 6.996408 5.371657 3.349648 3.349648 1.446603 16 17 18 19 16 H 0.000000 17 H 3.793815 0.000000 18 O 3.480635 3.480635 0.000000 19 O 2.708766 2.708766 2.490833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237893 0.6792313 0.6032916 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1478702457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101064587943 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041315 0.000010492 0.000199163 2 6 0.000041313 -0.000010486 0.000199176 3 6 0.000032308 0.000020404 -0.000052788 4 6 0.000015753 -0.000008963 -0.000322287 5 6 0.000015754 0.000008959 -0.000322264 6 6 0.000032305 -0.000020404 -0.000052789 7 6 0.000035252 0.000023447 0.000404672 8 6 0.000035251 -0.000023441 0.000404672 9 1 0.000002519 0.000001818 -0.000004670 10 1 -0.000009037 0.000003316 -0.000045270 11 1 -0.000009039 -0.000003318 -0.000045262 12 1 0.000002518 -0.000001819 -0.000004662 13 1 0.000007793 -0.000036939 0.000035744 14 1 0.000007795 0.000036941 0.000035752 15 16 -0.000108375 -0.000000007 0.000058807 16 1 0.000008747 0.000012152 0.000069738 17 1 0.000008745 -0.000012160 0.000069738 18 8 -0.000655827 0.000000008 -0.000238338 19 8 0.000494912 -0.000000002 -0.000389132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655827 RMS 0.000164869 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 = 0.026878360 at pt 95 Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.80600 # 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 0.709852 -0.147934 2 6 0 0.737690 -0.709856 -0.147927 3 6 0 1.942088 -1.409327 -0.163928 4 6 0 3.150768 -0.697827 -0.174469 5 6 0 3.150770 0.697814 -0.174476 6 6 0 1.942093 1.409319 -0.163942 7 6 0 -0.609680 1.346537 -0.103594 8 6 0 -0.609684 -1.346536 -0.103581 9 1 0 1.947686 -2.497717 -0.163340 10 1 0 4.094303 -1.242428 -0.180640 11 1 0 4.094307 1.242412 -0.180652 12 1 0 1.947695 2.497708 -0.163364 13 1 0 -0.674751 2.115024 0.693976 14 1 0 -0.674758 -2.115014 0.693997 15 16 0 -1.743965 0.000004 0.159107 16 1 0 -0.827819 1.906211 -1.036745 17 1 0 -0.827825 -1.906219 -1.036725 18 8 0 -2.175258 0.000012 1.539300 19 8 0 -2.744590 0.000000 -0.885623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419707 0.000000 3 C 2.437569 1.392871 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 1.392871 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 2.553258 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 3.907040 3.414521 2.164979 13 H 2.162942 3.268598 4.472683 4.827103 4.171008 14 H 3.268598 2.162942 2.842871 4.171008 4.827103 15 S 2.599381 2.599381 3.959489 4.955467 4.955467 16 H 2.161501 3.175629 4.407606 4.832565 4.246516 17 H 3.175630 2.161501 2.946370 4.246516 4.832565 18 O 3.440336 3.440336 4.673303 5.638310 5.638310 19 O 3.629651 3.629651 4.946918 5.978959 5.978959 6 7 8 9 10 6 C 0.000000 7 C 2.553258 0.000000 8 C 3.756320 2.693072 0.000000 9 H 3.907040 4.617572 2.805162 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 2.805162 4.617572 4.995425 4.312406 13 H 2.842871 1.109470 3.552847 5.374899 5.897569 14 H 4.472683 3.552847 1.109470 2.785445 4.926494 15 S 3.959489 1.780103 1.780103 4.468878 5.978665 16 H 2.946370 1.109770 3.390979 5.278338 5.905432 17 H 4.407606 3.390980 1.109770 2.969198 5.039926 18 O 4.673303 2.638800 2.638800 5.112367 6.618856 19 O 4.946918 2.642456 2.642456 5.364489 6.986494 11 12 13 14 15 11 H 0.000000 12 H 2.486767 0.000000 13 H 4.926494 2.785445 0.000000 14 H 5.897569 5.374899 4.230038 0.000000 15 S 5.978665 4.468878 2.429529 2.429529 0.000000 16 H 5.039926 2.969198 1.749979 4.380542 2.429612 17 H 5.905433 5.278338 4.380543 1.749979 2.429612 18 O 6.618855 5.112367 2.727521 2.727521 1.446011 19 O 6.986494 5.364489 3.354503 3.354503 1.446621 16 17 18 19 16 H 0.000000 17 H 3.812431 0.000000 18 O 3.476377 3.476377 0.000000 19 O 2.707488 2.707488 2.490862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243129 0.6787505 0.6028249 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1200031520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000127 0.000000 0.000425 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101147320781 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 0.000038224 0.000010704 0.000183185 2 6 0.000038225 -0.000010706 0.000183178 3 6 0.000027618 0.000020095 -0.000048859 4 6 0.000009352 -0.000008914 -0.000296691 5 6 0.000009352 0.000008910 -0.000296709 6 6 0.000027621 -0.000020096 -0.000048858 7 6 0.000031418 0.000021232 0.000374234 8 6 0.000031419 -0.000021231 0.000374234 9 1 0.000002140 0.000001794 -0.000004306 10 1 -0.000009644 0.000003302 -0.000041589 11 1 -0.000009643 -0.000003302 -0.000041595 12 1 0.000002141 -0.000001794 -0.000004314 13 1 0.000007198 -0.000035937 0.000031218 14 1 0.000007197 0.000035935 0.000031210 15 16 -0.000098527 0.000000010 0.000054321 16 1 0.000008361 0.000009697 0.000066486 17 1 0.000008362 -0.000009688 0.000066487 18 8 -0.000598457 -0.000000009 -0.000232337 19 8 0.000467643 -0.000000004 -0.000349296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598457 RMS 0.000152163 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 = 0.029290414 at pt 143 Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.05030 # 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 0.709813 -0.141846 2 6 0 0.738540 -0.709817 -0.141839 3 6 0 1.942881 -1.409275 -0.165556 4 6 0 3.151461 -0.697838 -0.184308 5 6 0 3.151463 0.697825 -0.184315 6 6 0 1.942886 1.409266 -0.165571 7 6 0 -0.608325 1.346978 -0.091174 8 6 0 -0.608330 -1.346977 -0.091161 9 1 0 1.948443 -2.497668 -0.165058 10 1 0 4.094929 -1.242439 -0.197058 11 1 0 4.094933 1.242424 -0.197072 12 1 0 1.948452 2.497660 -0.165084 13 1 0 -0.672204 2.108246 0.713474 14 1 0 -0.672212 -2.108237 0.713495 15 16 0 -1.744636 0.000004 0.159665 16 1 0 -0.826209 1.915470 -1.019091 17 1 0 -0.826215 -1.915478 -1.019072 18 8 0 -2.190614 0.000011 1.535233 19 8 0 -2.734128 0.000000 -0.895634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419630 0.000000 3 C 2.437524 1.392925 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 1.392925 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 2.162729 3.265462 4.470383 4.827063 4.173218 14 H 3.265462 2.162729 2.846048 4.173218 4.827063 15 S 2.600176 2.600176 3.961013 4.957526 4.957526 16 H 2.161392 3.179645 4.410251 4.831987 4.242804 17 H 3.179645 2.161392 2.941535 4.242804 4.831987 18 O 3.449112 3.449112 4.686636 5.655226 5.655226 19 O 3.623737 3.623737 4.938976 5.969349 5.969348 6 7 8 9 10 6 C 0.000000 7 C 2.553056 0.000000 8 C 3.756477 2.693956 0.000000 9 H 3.906938 4.617773 2.804753 0.000000 10 H 3.415234 5.370000 4.705613 2.486770 0.000000 11 H 2.158735 4.705613 5.370000 4.312392 2.484863 12 H 1.088408 2.804753 4.617773 4.995328 4.312392 13 H 2.846048 1.109535 3.548251 5.371598 5.897603 14 H 4.470383 3.548252 1.109535 2.791298 4.929944 15 S 3.961013 1.780018 1.780018 4.470195 5.980923 16 H 2.941535 1.109813 3.398837 5.282410 5.904721 17 H 4.410251 3.398837 1.109813 2.960915 5.034516 18 O 4.686636 2.638780 2.638780 5.124567 6.637211 19 O 4.938976 2.642072 2.642072 5.357104 6.976223 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 4.929944 2.791298 0.000000 14 H 5.897604 5.371598 4.216484 0.000000 15 S 5.980923 4.470196 2.429301 2.429301 0.000000 16 H 5.034516 2.960915 1.750046 4.383582 2.429401 17 H 5.904721 5.282410 4.383582 1.750046 2.429401 18 O 6.637211 5.124567 2.724979 2.724979 1.446058 19 O 6.976223 5.357104 3.359384 3.359384 1.446634 16 17 18 19 16 H 0.000000 17 H 3.830948 0.000000 18 O 3.472054 3.472054 0.000000 19 O 2.706367 2.706367 2.490888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247928 0.6783063 0.6023936 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0942387213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101223414859 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 0.000035314 0.000010970 0.000167510 2 6 0.000035313 -0.000010966 0.000167518 3 6 0.000023269 0.000019810 -0.000044923 4 6 0.000003678 -0.000008804 -0.000271565 5 6 0.000003678 0.000008802 -0.000271545 6 6 0.000023267 -0.000019811 -0.000044923 7 6 0.000027671 0.000019160 0.000344027 8 6 0.000027670 -0.000019154 0.000344027 9 1 0.000001796 0.000001771 -0.000003960 10 1 -0.000010174 0.000003287 -0.000037992 11 1 -0.000010176 -0.000003288 -0.000037985 12 1 0.000001795 -0.000001771 -0.000003952 13 1 0.000006610 -0.000034872 0.000026730 14 1 0.000006611 0.000034874 0.000026737 15 16 -0.000089508 -0.000000010 0.000049913 16 1 0.000007995 0.000007268 0.000063202 17 1 0.000007994 -0.000007276 0.000063202 18 8 -0.000542378 0.000000010 -0.000225416 19 8 0.000439575 0.000000000 -0.000310605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542378 RMS 0.000139669 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 = 0.032083494 at pt 143 Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.29460 # 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 0.709777 -0.135771 2 6 0 0.739369 -0.709781 -0.135764 3 6 0 1.943598 -1.409226 -0.167188 4 6 0 3.152022 -0.697848 -0.194133 5 6 0 3.152024 0.697836 -0.194140 6 6 0 1.943603 1.409218 -0.167202 7 6 0 -0.606983 1.347387 -0.078727 8 6 0 -0.606987 -1.347386 -0.078713 9 1 0 1.949126 -2.497623 -0.166780 10 1 0 4.095378 -1.242450 -0.213448 11 1 0 4.095382 1.242434 -0.213460 12 1 0 1.949134 2.497615 -0.166804 13 1 0 -0.669671 2.101334 0.732961 14 1 0 -0.669678 -2.101325 0.732983 15 16 0 -1.745249 0.000004 0.160221 16 1 0 -0.824626 1.924675 -1.001300 17 1 0 -0.824632 -1.924682 -1.001281 18 8 0 -2.205867 0.000012 1.531004 19 8 0 -2.723486 0.000000 -0.905533 --------------------------------------------------------------------- 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 2.459238 3.756622 4.280937 3.816461 8 C 2.459238 1.490795 2.552869 3.816461 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 2.162528 3.262276 4.468051 4.827034 4.175485 14 H 3.262276 2.162527 2.849301 4.175485 4.827034 15 S 2.600909 2.600909 3.962413 4.959418 4.959418 16 H 2.161297 3.183644 4.412902 4.831446 4.239149 17 H 3.183644 2.161297 2.936751 4.239149 4.831446 18 O 3.457793 3.457793 4.699774 5.671868 5.671868 19 O 3.617692 3.617692 4.930796 5.959419 5.959419 6 7 8 9 10 6 C 0.000000 7 C 2.552869 0.000000 8 C 3.756622 2.694772 0.000000 9 H 3.906845 4.617959 2.804375 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 2.804375 4.617959 4.995238 4.312380 13 H 2.849301 1.109596 3.543503 5.368243 5.897649 14 H 4.468051 3.543503 1.109596 2.797277 4.933473 15 S 3.962413 1.779940 1.779940 4.471406 5.982996 16 H 2.936751 1.109852 3.406598 5.286477 5.904052 17 H 4.412902 3.406598 1.109852 2.952692 5.029177 18 O 4.699774 2.638766 2.638766 5.136596 6.655262 19 O 4.930796 2.641713 2.641713 5.349503 6.965599 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 4.933472 2.797276 0.000000 14 H 5.897649 5.368243 4.202659 0.000000 15 S 5.982996 4.471406 2.429093 2.429093 0.000000 16 H 5.029177 2.952692 1.750109 4.386390 2.429205 17 H 5.904052 5.286477 4.386390 1.750109 2.429205 18 O 6.655262 5.136596 2.722560 2.722560 1.446104 19 O 6.965599 5.349503 3.364287 3.364287 1.446644 16 17 18 19 16 H 0.000000 17 H 3.849357 0.000000 18 O 3.467668 3.467668 0.000000 19 O 2.705405 2.705405 2.490912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252300 0.6778984 0.6019977 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0705740448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101292962289 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 0.000032531 0.000011192 0.000152162 2 6 0.000032531 -0.000011193 0.000152153 3 6 0.000019336 0.000019548 -0.000041015 4 6 -0.000001332 -0.000008723 -0.000246805 5 6 -0.000001332 0.000008720 -0.000246828 6 6 0.000019339 -0.000019548 -0.000041013 7 6 0.000024018 0.000017235 0.000314037 8 6 0.000024019 -0.000017234 0.000314036 9 1 0.000001482 0.000001751 -0.000003598 10 1 -0.000010635 0.000003274 -0.000034437 11 1 -0.000010634 -0.000003274 -0.000034443 12 1 0.000001483 -0.000001751 -0.000003604 13 1 0.000006028 -0.000033752 0.000022311 14 1 0.000006028 0.000033751 0.000022304 15 16 -0.000081366 0.000000011 0.000045647 16 1 0.000007642 0.000004897 0.000059882 17 1 0.000007643 -0.000004888 0.000059883 18 8 -0.000487521 -0.000000010 -0.000217660 19 8 0.000410741 -0.000000005 -0.000273012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487521 RMS 0.000127380 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 = 0.035362742 at pt 143 Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.53890 # 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 0.709744 -0.129706 2 6 0 0.740175 -0.709748 -0.129699 3 6 0 1.944239 -1.409182 -0.168823 4 6 0 3.152451 -0.697858 -0.203944 5 6 0 3.152453 0.697845 -0.203951 6 6 0 1.944243 1.409174 -0.168837 7 6 0 -0.605652 1.347761 -0.066253 8 6 0 -0.605657 -1.347760 -0.066240 9 1 0 1.949734 -2.497582 -0.168502 10 1 0 4.095650 -1.242459 -0.229807 11 1 0 4.095654 1.242443 -0.229820 12 1 0 1.949742 2.497573 -0.168528 13 1 0 -0.667152 2.094288 0.752432 14 1 0 -0.667159 -2.094279 0.752453 15 16 0 -1.745803 0.000004 0.160772 16 1 0 -0.823069 1.933820 -0.983375 17 1 0 -0.823076 -1.933827 -0.983356 18 8 0 -2.221016 0.000011 1.526613 19 8 0 -2.712666 0.000000 -0.915319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419492 0.000000 3 C 2.437446 1.393021 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 1.393021 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 2.162338 3.259040 4.465688 4.827018 4.177811 14 H 3.259040 2.162338 2.852631 4.177811 4.827018 15 S 2.601578 2.601578 3.963691 4.961141 4.961141 16 H 2.161215 3.187624 4.415558 4.830942 4.235554 17 H 3.187624 2.161215 2.932021 4.235554 4.830942 18 O 3.466379 3.466379 4.712714 5.688233 5.688234 19 O 3.611516 3.611516 4.922378 5.949173 5.949173 6 7 8 9 10 6 C 0.000000 7 C 2.552697 0.000000 8 C 3.756754 2.695521 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 2.852631 1.109653 3.538601 5.364837 5.897707 14 H 4.465689 3.538601 1.109653 2.803380 4.937082 15 S 3.963691 1.779869 1.779869 4.472510 5.984884 16 H 2.932021 1.109887 3.414260 5.290537 5.903424 17 H 4.415558 3.414260 1.109887 2.944534 5.023911 18 O 4.712715 2.638760 2.638760 5.148450 6.673006 19 O 4.922378 2.641378 2.641378 5.341687 6.954624 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 4.937082 2.803380 0.000000 14 H 5.897708 5.364837 4.188567 0.000000 15 S 5.984884 4.472510 2.428905 2.428905 0.000000 16 H 5.023911 2.944533 1.750167 4.388962 2.429024 17 H 5.903423 5.290536 4.388962 1.750167 2.429024 18 O 6.673006 5.148451 2.720266 2.720266 1.446150 19 O 6.954623 5.341687 3.369208 3.369208 1.446649 16 17 18 19 16 H 0.000000 17 H 3.867647 0.000000 18 O 3.463223 3.463223 0.000000 19 O 2.704601 2.704601 2.490934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256254 0.6775270 0.6016370 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0490113780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101356048208 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 0.000029888 0.000011405 0.000137067 2 6 0.000029888 -0.000011402 0.000137070 3 6 0.000015790 0.000019307 -0.000037102 4 6 -0.000005681 -0.000008639 -0.000222457 5 6 -0.000005681 0.000008638 -0.000222438 6 6 0.000015788 -0.000019307 -0.000037103 7 6 0.000020463 0.000015477 0.000284246 8 6 0.000020463 -0.000015472 0.000284246 9 1 0.000001203 0.000001731 -0.000003259 10 1 -0.000011022 0.000003261 -0.000030957 11 1 -0.000011024 -0.000003261 -0.000030952 12 1 0.000001202 -0.000001732 -0.000003254 13 1 0.000005455 -0.000032570 0.000017934 14 1 0.000005456 0.000032571 0.000017940 15 16 -0.000073957 -0.000000010 0.000041460 16 1 0.000007305 0.000002554 0.000056526 17 1 0.000007303 -0.000002562 0.000056525 18 8 -0.000433896 0.000000010 -0.000208924 19 8 0.000381057 0.000000001 -0.000236569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433896 RMS 0.000115282 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 = 0.039248806 at pt 143 Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.78320 # 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 0.709714 -0.123652 2 6 0 0.740958 -0.709718 -0.123644 3 6 0 1.944802 -1.409142 -0.170460 4 6 0 3.152749 -0.697867 -0.213741 5 6 0 3.152751 0.697854 -0.213748 6 6 0 1.944807 1.409134 -0.170474 7 6 0 -0.604333 1.348101 -0.053756 8 6 0 -0.604338 -1.348099 -0.053742 9 1 0 1.950267 -2.497544 -0.170226 10 1 0 4.095745 -1.242467 -0.246139 11 1 0 4.095749 1.242451 -0.246151 12 1 0 1.950275 2.497536 -0.170251 13 1 0 -0.664649 2.087111 0.771879 14 1 0 -0.664656 -2.087100 0.771901 15 16 0 -1.746298 0.000004 0.161319 16 1 0 -0.821538 1.942901 -0.965320 17 1 0 -0.821544 -1.942909 -0.965300 18 8 0 -2.236058 0.000012 1.522060 19 8 0 -2.701668 0.000000 -0.924990 --------------------------------------------------------------------- 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 2.818276 2.429083 1.402469 7 C 1.490717 2.459535 3.756873 4.281033 3.816294 8 C 2.459535 1.490717 2.552541 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 2.162160 3.255756 4.463297 4.827015 4.180196 14 H 3.255756 2.162160 2.856037 4.180196 4.827015 15 S 2.602183 2.602183 3.964845 4.962696 4.962696 16 H 2.161147 3.191583 4.418216 4.830474 4.232018 17 H 3.191583 2.161147 2.927345 4.232018 4.830474 18 O 3.474865 3.474865 4.725455 5.704321 5.704321 19 O 3.605209 3.605209 4.913724 5.938610 5.938610 6 7 8 9 10 6 C 0.000000 7 C 2.552541 0.000000 8 C 3.756873 2.696200 0.000000 9 H 3.906682 4.618282 2.803711 0.000000 10 H 3.415150 5.370176 4.705205 2.486776 0.000000 11 H 2.158718 4.705205 5.370176 4.312357 2.484919 12 H 1.088416 2.803711 4.618282 4.995081 4.312357 13 H 2.856036 1.109706 3.533547 5.361382 5.897780 14 H 4.463297 3.533547 1.109706 2.809607 4.940772 15 S 3.964845 1.779805 1.779805 4.473507 5.986587 16 H 2.927345 1.109917 3.421818 5.294585 5.902835 17 H 4.418216 3.421818 1.109917 2.936443 5.018719 18 O 4.725455 2.638762 2.638762 5.160129 6.690441 19 O 4.913724 2.641068 2.641068 5.333657 6.943298 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 4.940772 2.809607 0.000000 14 H 5.897779 5.361381 4.174211 0.000000 15 S 5.986587 4.473507 2.428737 2.428737 0.000000 16 H 5.018719 2.936444 1.750220 4.391294 2.428858 17 H 5.902836 5.294586 4.391294 1.750220 2.428858 18 O 6.690441 5.160129 2.718102 2.718102 1.446195 19 O 6.943298 5.333657 3.374143 3.374143 1.446651 16 17 18 19 16 H 0.000000 17 H 3.885810 0.000000 18 O 3.458721 3.458720 0.000000 19 O 2.703957 2.703957 2.490953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259799 0.6771919 0.6013117 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0295476375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101412750531 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 0.000027378 0.000011606 0.000122215 2 6 0.000027380 -0.000011606 0.000122217 3 6 0.000012619 0.000019092 -0.000033204 4 6 -0.000009388 -0.000008566 -0.000198419 5 6 -0.000009387 0.000008563 -0.000198435 6 6 0.000012622 -0.000019092 -0.000033203 7 6 0.000016999 0.000013869 0.000254643 8 6 0.000017000 -0.000013869 0.000254645 9 1 0.000000953 0.000001714 -0.000002903 10 1 -0.000011343 0.000003251 -0.000027520 11 1 -0.000011341 -0.000003251 -0.000027523 12 1 0.000000954 -0.000001714 -0.000002907 13 1 0.000004890 -0.000031332 0.000013625 14 1 0.000004889 0.000031331 0.000013617 15 16 -0.000067319 0.000000010 0.000037343 16 1 0.000006978 0.000000273 0.000053132 17 1 0.000006980 -0.000000264 0.000053132 18 8 -0.000381442 -0.000000011 -0.000199271 19 8 0.000350576 -0.000000004 -0.000201185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381442 RMS 0.000103370 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 = 0.043956262 at pt 143 Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.02750 # 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 0.709688 -0.117605 2 6 0 0.741720 -0.709691 -0.117598 3 6 0 1.945289 -1.409106 -0.172097 4 6 0 3.152915 -0.697874 -0.223524 5 6 0 3.152917 0.697862 -0.223532 6 6 0 1.945293 1.409098 -0.172112 7 6 0 -0.603027 1.348405 -0.041237 8 6 0 -0.603031 -1.348403 -0.041224 9 1 0 1.950725 -2.497511 -0.171949 10 1 0 4.095664 -1.242475 -0.262442 11 1 0 4.095668 1.242459 -0.262455 12 1 0 1.950734 2.497503 -0.171975 13 1 0 -0.662165 2.079803 0.791298 14 1 0 -0.662172 -2.079793 0.791319 15 16 0 -1.746735 0.000004 0.161862 16 1 0 -0.820031 1.951915 -0.947139 17 1 0 -0.820037 -1.951921 -0.947119 18 8 0 -2.250990 0.000011 1.517345 19 8 0 -2.690496 0.000000 -0.934546 --------------------------------------------------------------------- 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 2.459661 3.756981 4.281073 3.816222 8 C 2.459661 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 3.906613 3.414430 2.164858 13 H 2.161994 3.252424 4.460878 4.827027 4.182642 14 H 3.252424 2.161994 2.859518 4.182642 4.827027 15 S 2.602724 2.602724 3.965874 4.964084 4.964084 16 H 2.161093 3.195520 4.420876 4.830041 4.228542 17 H 3.195520 2.161093 2.922727 4.228542 4.830041 18 O 3.483249 3.483249 4.737993 5.720127 5.720127 19 O 3.598773 3.598773 4.904835 5.927734 5.927734 6 7 8 9 10 6 C 0.000000 7 C 2.552400 0.000000 8 C 3.756981 2.696808 0.000000 9 H 3.906613 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 2.859518 1.109755 3.528341 5.357877 5.897867 14 H 4.460878 3.528341 1.109755 2.815956 4.944544 15 S 3.965874 1.779749 1.779749 4.474396 5.988106 16 H 2.922727 1.109942 3.429266 5.298622 5.902287 17 H 4.420875 3.429266 1.109942 2.928426 5.013603 18 O 4.737993 2.638774 2.638774 5.171628 6.707565 19 O 4.904835 2.640781 2.640781 5.325415 6.931625 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 4.944544 2.815956 0.000000 14 H 5.897867 5.357877 4.159595 0.000000 15 S 5.988106 4.474396 2.428589 2.428589 0.000000 16 H 5.013603 2.928426 1.750268 4.393383 2.428707 17 H 5.902286 5.298622 4.393383 1.750268 2.428707 18 O 6.707565 5.171629 2.716071 2.716071 1.446239 19 O 6.931625 5.325415 3.379089 3.379089 1.446649 16 17 18 19 16 H 0.000000 17 H 3.903836 0.000000 18 O 3.454164 3.454164 0.000000 19 O 2.703474 2.703473 2.490971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262942 0.6768931 0.6010215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0121812430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101463139929 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 0.000025003 0.000011783 0.000107591 2 6 0.000025002 -0.000011780 0.000107588 3 6 0.000009835 0.000018896 -0.000029325 4 6 -0.000012466 -0.000008492 -0.000174728 5 6 -0.000012466 0.000008492 -0.000174714 6 6 0.000009832 -0.000018897 -0.000029323 7 6 0.000013621 0.000012421 0.000225212 8 6 0.000013620 -0.000012417 0.000225207 9 1 0.000000736 0.000001699 -0.000002561 10 1 -0.000011594 0.000003241 -0.000024137 11 1 -0.000011595 -0.000003241 -0.000024135 12 1 0.000000734 -0.000001699 -0.000002558 13 1 0.000004332 -0.000030032 0.000009356 14 1 0.000004334 0.000030032 0.000009362 15 16 -0.000061456 -0.000000010 0.000033310 16 1 0.000006666 -0.000001977 0.000049700 17 1 0.000006664 0.000001970 0.000049700 18 8 -0.000330106 0.000000009 -0.000188720 19 8 0.000319303 0.000000002 -0.000166826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330106 RMS 0.000091644 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 = 0.049777554 at pt 143 Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.27180 # 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 0.709664 -0.111566 2 6 0 0.742458 -0.709668 -0.111559 3 6 0 1.945698 -1.409074 -0.173735 4 6 0 3.152950 -0.697881 -0.233294 5 6 0 3.152952 0.697868 -0.233301 6 6 0 1.945703 1.409066 -0.173749 7 6 0 -0.601732 1.348674 -0.028700 8 6 0 -0.601737 -1.348672 -0.028686 9 1 0 1.951109 -2.497482 -0.173672 10 1 0 4.095407 -1.242482 -0.278722 11 1 0 4.095411 1.242465 -0.278734 12 1 0 1.951117 2.497473 -0.173696 13 1 0 -0.659701 2.072367 0.810681 14 1 0 -0.659708 -2.072357 0.810702 15 16 0 -1.747114 0.000004 0.162400 16 1 0 -0.818547 1.960854 -0.928836 17 1 0 -0.818554 -1.960861 -0.928816 18 8 0 -2.265809 0.000012 1.512469 19 8 0 -2.679150 0.000000 -0.943984 --------------------------------------------------------------------- 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 2.161841 3.249046 4.458432 4.827056 4.185148 14 H 3.249045 2.161841 2.863075 4.185148 4.827055 15 S 2.603201 2.603201 3.966780 4.965303 4.965303 16 H 2.161053 3.199432 4.423533 4.829641 4.225128 17 H 3.199432 2.161053 2.918168 4.225128 4.829642 18 O 3.491530 3.491530 4.750326 5.735651 5.735651 19 O 3.592209 3.592209 4.895712 5.916545 5.916545 6 7 8 9 10 6 C 0.000000 7 C 2.552276 0.000000 8 C 3.757075 2.697345 0.000000 9 H 3.906551 4.618541 2.803178 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 2.803178 4.618541 4.994955 4.312340 13 H 2.863075 1.109799 3.522983 5.354325 5.897972 14 H 4.458432 3.522983 1.109799 2.822425 4.948399 15 S 3.966780 1.779699 1.779699 4.475179 5.989441 16 H 2.918168 1.109963 3.436602 5.302643 5.901775 17 H 4.423533 3.436602 1.109963 2.920485 5.008563 18 O 4.750326 2.638796 2.638796 5.182947 6.724375 19 O 4.895712 2.640517 2.640517 5.316963 6.919607 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 4.948399 2.822425 0.000000 14 H 5.897972 5.354325 4.144724 0.000000 15 S 5.989441 4.475179 2.428462 2.428462 0.000000 16 H 5.008563 2.920486 1.750311 4.395226 2.428572 17 H 5.901775 5.302643 4.395226 1.750311 2.428573 18 O 6.724375 5.182947 2.714176 2.714176 1.446282 19 O 6.919607 5.316963 3.384041 3.384041 1.446644 16 17 18 19 16 H 0.000000 17 H 3.921714 0.000000 18 O 3.449556 3.449556 0.000000 19 O 2.703150 2.703150 2.490986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265691 0.6766304 0.6007665 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9969139752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507279705 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-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 0.000022766 0.000011960 0.000093165 2 6 0.000022767 -0.000011961 0.000093168 3 6 0.000007401 0.000018725 -0.000025460 4 6 -0.000014917 -0.000008416 -0.000151296 5 6 -0.000014918 0.000008414 -0.000151309 6 6 0.000007403 -0.000018724 -0.000025466 7 6 0.000010336 0.000011149 0.000195917 8 6 0.000010337 -0.000011148 0.000195920 9 1 0.000000545 0.000001686 -0.000002224 10 1 -0.000011784 0.000003233 -0.000020788 11 1 -0.000011783 -0.000003232 -0.000020790 12 1 0.000000546 -0.000001686 -0.000002227 13 1 0.000003789 -0.000028676 0.000005157 14 1 0.000003787 0.000028674 0.000005150 15 16 -0.000056275 0.000000013 0.000029266 16 1 0.000006356 -0.000004165 0.000046229 17 1 0.000006358 0.000004173 0.000046228 18 8 -0.000279901 -0.000000012 -0.000177136 19 8 0.000287186 -0.000000004 -0.000133505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287186 RMS 0.000080102 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 = 0.057165242 at pt 143 Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.51610 # 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 0.709644 -0.105534 2 6 0 0.743174 -0.709647 -0.105527 3 6 0 1.946031 -1.409047 -0.175371 4 6 0 3.152853 -0.697887 -0.243050 5 6 0 3.152855 0.697874 -0.243058 6 6 0 1.946035 1.409039 -0.175386 7 6 0 -0.600451 1.348906 -0.016146 8 6 0 -0.600455 -1.348904 -0.016132 9 1 0 1.951417 -2.497456 -0.175392 10 1 0 4.094974 -1.242488 -0.294976 11 1 0 4.094979 1.242471 -0.294988 12 1 0 1.951426 2.497448 -0.175418 13 1 0 -0.657257 2.064806 0.830024 14 1 0 -0.657265 -2.064796 0.830044 15 16 0 -1.747433 0.000004 0.162934 16 1 0 -0.817086 1.969716 -0.910416 17 1 0 -0.817093 -1.969722 -0.910396 18 8 0 -2.280514 0.000011 1.507432 19 8 0 -2.667633 0.000000 -0.953303 --------------------------------------------------------------------- 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 2.818086 2.429017 1.402408 7 C 1.490631 2.459869 3.757157 4.281138 3.816103 8 C 2.459869 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 2.161700 3.245621 4.455961 4.827101 4.187716 14 H 3.245621 2.161700 2.866708 4.187716 4.827102 15 S 2.603613 2.603613 3.967562 4.966355 4.966355 16 H 2.161026 3.203318 4.426188 4.829276 4.221775 17 H 3.203317 2.161026 2.913669 4.221775 4.829275 18 O 3.499706 3.499706 4.762452 5.750889 5.750890 19 O 3.585517 3.585517 4.886357 5.905046 5.905046 6 7 8 9 10 6 C 0.000000 7 C 2.552169 0.000000 8 C 3.757156 2.697810 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 2.484958 12 H 1.088422 2.802961 4.618646 4.994904 4.312332 13 H 2.866708 1.109839 3.517474 5.350727 5.898095 14 H 4.455961 3.517475 1.109839 2.829014 4.952336 15 S 3.967562 1.779656 1.779656 4.475854 5.990592 16 H 2.913669 1.109979 3.443822 5.306646 5.901301 17 H 4.426188 3.443822 1.109979 2.912625 5.003600 18 O 4.762453 2.638829 2.638829 5.194082 6.740870 19 O 4.886357 2.640276 2.640276 5.308301 6.907245 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 4.952336 2.829014 0.000000 14 H 5.898095 5.350728 4.129603 0.000000 15 S 5.990592 4.475854 2.428354 2.428354 0.000000 16 H 5.003600 2.912625 1.750348 4.396820 2.428454 17 H 5.901301 5.306646 4.396820 1.750348 2.428454 18 O 6.740870 5.194082 2.712420 2.712420 1.446323 19 O 6.907245 5.308301 3.388996 3.388996 1.446635 16 17 18 19 16 H 0.000000 17 H 3.939437 0.000000 18 O 3.444901 3.444901 0.000000 19 O 2.702988 2.702988 2.490999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268051 0.6764039 0.6005466 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9837395351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545225637 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 0.000020645 0.000012092 0.000078904 2 6 0.000020644 -0.000012089 0.000078900 3 6 0.000005365 0.000018575 -0.000021625 4 6 -0.000016778 -0.000008368 -0.000128144 5 6 -0.000016776 0.000008368 -0.000128134 6 6 0.000005362 -0.000018576 -0.000021615 7 6 0.000007121 0.000010027 0.000166765 8 6 0.000007120 -0.000010024 0.000166764 9 1 0.000000387 0.000001674 -0.000001888 10 1 -0.000011905 0.000003224 -0.000017485 11 1 -0.000011906 -0.000003225 -0.000017483 12 1 0.000000385 -0.000001674 -0.000001887 13 1 0.000003250 -0.000027261 0.000000996 14 1 0.000003251 0.000027263 0.000001003 15 16 -0.000051875 -0.000000012 0.000025381 16 1 0.000006063 -0.000006319 0.000042715 17 1 0.000006062 0.000006311 0.000042716 18 8 -0.000230690 0.000000010 -0.000164753 19 8 0.000254274 0.000000003 -0.000101130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254274 RMS 0.000068769 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 = 0.066905378 at pt 286 Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.76041 # 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 0.697457 0.732721 -0.667269 2 6 0 0.697453 -0.732723 -0.667263 3 6 0 1.846401 -1.414262 -0.077523 4 6 0 2.895983 -0.725184 0.426638 5 6 0 2.895987 0.725172 0.426636 6 6 0 1.846410 1.414255 -0.077529 7 6 0 -0.429277 1.421910 -1.023595 8 6 0 -0.429294 -1.421903 -1.023579 9 1 0 1.828380 -2.504141 -0.077827 10 1 0 3.763579 -1.231427 0.848717 11 1 0 3.763584 1.231413 0.848713 12 1 0 1.828395 2.504135 -0.077838 13 1 0 -0.543766 2.475924 -0.798423 14 1 0 -0.543785 -2.475918 -0.798406 15 16 0 -1.775491 -0.000005 0.359275 16 1 0 -1.142242 1.089301 -1.772468 17 1 0 -1.142241 -1.089297 -1.772469 18 8 0 -1.377239 0.000029 1.724219 19 8 0 -3.084202 -0.000008 -0.202285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465444 0.000000 3 C 2.505475 1.460263 0.000000 4 C 2.855808 2.455649 1.353008 0.000000 5 C 2.455651 2.855806 2.435772 1.450356 0.000000 6 C 1.460265 2.505474 2.828516 2.435772 1.353008 7 C 1.368021 2.457425 3.757344 4.215513 3.694049 8 C 2.457424 1.368024 2.464522 3.694052 4.215514 9 H 3.479038 2.182740 1.090028 2.135170 3.438420 10 H 3.944261 3.456592 2.137035 1.089566 2.181547 11 H 3.456592 3.944258 3.396042 2.181547 1.089565 12 H 2.182741 3.479037 3.918438 3.438421 2.135171 13 H 2.143966 3.442854 4.622352 4.855897 4.049420 14 H 3.442854 2.143968 2.712891 4.049421 4.855898 15 S 2.775996 2.775988 3.912674 4.727906 4.727910 16 H 2.175570 2.815267 4.251194 4.943246 4.612585 17 H 2.815263 2.175569 3.451148 4.612581 4.943243 18 O 3.249679 3.249686 3.954535 4.524387 4.524380 19 O 3.879954 3.879947 5.130938 6.056735 6.056739 6 7 8 9 10 6 C 0.000000 7 C 2.464519 0.000000 8 C 3.757344 2.843814 0.000000 9 H 3.918437 4.626594 2.676336 0.000000 10 H 3.396042 5.303376 4.595862 2.494650 0.000000 11 H 2.137033 4.595858 5.303375 4.307883 2.462841 12 H 1.090029 2.676332 4.626593 5.008276 4.307884 13 H 2.712890 1.083861 3.906003 5.563037 5.916987 14 H 4.622352 3.906006 1.083862 2.479354 4.776521 15 S 3.912684 2.397179 2.397149 4.410175 5.695371 16 H 3.451152 1.086166 2.715746 4.960769 6.026895 17 H 4.251191 2.715749 1.086166 3.701106 5.563981 18 O 3.954522 3.235871 3.235875 4.449071 5.358264 19 O 5.130949 3.121703 3.121674 5.515400 7.036554 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 4.776518 2.479352 0.000000 14 H 5.916987 5.563037 4.951842 0.000000 15 S 5.695374 4.410191 2.997939 2.997911 0.000000 16 H 5.563983 3.701109 1.797125 3.744026 2.476272 17 H 6.026890 4.960767 3.744027 1.797127 2.476266 18 O 5.358253 4.449050 3.631592 3.631611 1.421857 19 O 7.036559 5.515417 3.597143 3.597111 1.424104 16 17 18 19 16 H 0.000000 17 H 2.178598 0.000000 18 O 3.669954 3.669971 0.000000 19 O 2.724570 2.724563 2.573935 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9898962 0.6992455 0.6531717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4173610467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= -0.014229 0.000000 -0.026969 Rot= 0.999997 0.000001 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) = 0.376784400584E-02 A.U. after 20 cycles NFock= 19 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=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=2.07D-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=2.60D-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 0.000158361 0.000137229 -0.000145401 2 6 0.000155837 -0.000137915 -0.000146145 3 6 -0.000011213 -0.000135918 0.000080087 4 6 0.000060876 0.000025640 0.000116709 5 6 0.000060480 -0.000025839 0.000116411 6 6 -0.000011614 0.000136330 0.000079662 7 6 0.001480811 0.001537904 -0.002361918 8 6 0.001484244 -0.001538215 -0.002362551 9 1 0.000014208 -0.000010708 0.000024867 10 1 0.000000504 0.000009388 0.000013568 11 1 0.000000967 -0.000009254 0.000013815 12 1 0.000014258 0.000010267 0.000024930 13 1 0.000258660 0.000146038 -0.000377731 14 1 0.000258266 -0.000145395 -0.000377387 15 16 -0.003909681 0.000000952 0.004249001 16 1 0.000085544 0.000107869 0.000235013 17 1 0.000084943 -0.000107832 0.000235328 18 8 0.000246983 -0.000000395 0.000982804 19 8 -0.000432433 -0.000000145 -0.000401065 ------------------------------------------------------------------- Cartesian Forces: Max 0.004249001 RMS 0.000989678 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 = 0.000003784 at pt 21 Maximum DWI gradient std dev = 0.053463212 at pt 21 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 0.696143 0.734877 -0.668847 2 6 0 0.696138 -0.734880 -0.668842 3 6 0 1.847398 -1.414804 -0.076495 4 6 0 2.895802 -0.725965 0.427090 5 6 0 2.895806 0.725954 0.427087 6 6 0 1.847407 1.414797 -0.076502 7 6 0 -0.417784 1.430198 -1.036631 8 6 0 -0.417796 -1.430194 -1.036617 9 1 0 1.829240 -2.504778 -0.076413 10 1 0 3.763814 -1.231079 0.849696 11 1 0 3.763820 1.231064 0.849694 12 1 0 1.829255 2.504772 -0.076424 13 1 0 -0.527305 2.486702 -0.821552 14 1 0 -0.527325 -2.486696 -0.821529 15 16 0 -1.783990 -0.000002 0.368539 16 1 0 -1.147619 1.088665 -1.764274 17 1 0 -1.147624 -1.088664 -1.764269 18 8 0 -1.376262 0.000027 1.728695 19 8 0 -3.086226 -0.000009 -0.203987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469757 0.000000 3 C 2.509462 1.462386 0.000000 4 C 2.858958 2.457574 1.351757 0.000000 5 C 2.457575 2.858957 2.436308 1.451919 0.000000 6 C 1.462387 2.509462 2.829601 2.436309 1.351757 7 C 1.363660 2.462448 3.761243 4.215610 3.690299 8 C 2.462448 1.363660 2.460320 3.690299 4.215610 9 H 3.482852 2.183446 1.090126 2.134303 3.439289 10 H 3.947349 3.458729 2.136406 1.089578 2.182204 11 H 3.458730 3.947349 3.395750 2.182204 1.089578 12 H 2.183446 3.482851 3.919618 3.439289 2.134303 13 H 2.142203 3.449452 4.627750 4.857777 4.046853 14 H 3.449452 2.142203 2.709859 4.046853 4.857776 15 S 2.786983 2.786976 3.922588 4.736127 4.736130 16 H 2.173610 2.815089 4.252774 4.944109 4.613340 17 H 2.815089 2.173610 3.453275 4.613340 4.944109 18 O 3.253164 3.253170 3.956317 4.524574 4.524568 19 O 3.881039 3.881031 5.134058 6.058872 6.058876 6 7 8 9 10 6 C 0.000000 7 C 2.460320 0.000000 8 C 3.761242 2.860392 0.000000 9 H 3.919618 4.631973 2.669436 0.000000 10 H 3.395750 5.303431 4.591697 2.494507 0.000000 11 H 2.136406 4.591697 5.303431 4.307760 2.462144 12 H 1.090126 2.669436 4.631972 5.009550 4.307760 13 H 2.709859 1.083723 3.924324 5.569866 5.918502 14 H 4.627750 3.924324 1.083723 2.471623 4.773200 15 S 3.922596 2.426209 2.426190 4.418972 5.703085 16 H 3.453277 1.085711 2.721540 4.962197 6.027954 17 H 4.252774 2.721542 1.085712 3.703506 5.565548 18 O 3.956305 3.257467 3.257475 4.450585 5.358044 19 O 5.134069 3.139963 3.139940 5.518328 7.039092 11 12 13 14 15 11 H 0.000000 12 H 2.494507 0.000000 13 H 4.773200 2.471622 0.000000 14 H 5.918501 5.569865 4.973398 0.000000 15 S 5.703089 4.418984 3.029731 3.029705 0.000000 16 H 5.565549 3.703508 1.796670 3.749232 2.477711 17 H 6.027954 4.962198 3.749234 1.796670 2.477703 18 O 5.358035 4.450566 3.661699 3.661711 1.419953 19 O 7.039099 5.518347 3.621214 3.621180 1.422535 16 17 18 19 16 H 0.000000 17 H 2.177329 0.000000 18 O 3.665820 3.665832 0.000000 19 O 2.716229 2.716215 2.580550 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745027 0.6972167 0.6516915 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1094420415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.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) = 0.318040910417E-02 A.U. after 16 cycles NFock= 15 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=1.45D-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=5.05D-08 Max=5.97D-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 -0.000052222 0.000357555 -0.000337005 2 6 -0.000052130 -0.000357603 -0.000337043 3 6 0.000141383 -0.000160172 0.000195476 4 6 0.000024382 -0.000083592 0.000164206 5 6 0.000024374 0.000083613 0.000164139 6 6 0.000141351 0.000160153 0.000195416 7 6 0.002755305 0.002284242 -0.003677230 8 6 0.002755494 -0.002284533 -0.003677593 9 1 0.000020852 -0.000013891 0.000035881 10 1 0.000002390 0.000010727 0.000024816 11 1 0.000002390 -0.000010720 0.000024804 12 1 0.000020848 0.000013890 0.000035867 13 1 0.000408275 0.000217334 -0.000587807 14 1 0.000408324 -0.000217427 -0.000587843 15 16 -0.006249930 0.000000808 0.006829544 16 1 0.000011662 0.000082226 0.000244968 17 1 0.000011759 -0.000082294 0.000245036 18 8 0.000338219 -0.000000245 0.001653050 19 8 -0.000712726 -0.000000072 -0.000608682 ------------------------------------------------------------------- Cartesian Forces: Max 0.006829544 RMS 0.001589886 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 = 0.030112436 at pt 12 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 0.695178 0.736694 -0.670348 2 6 0 0.695173 -0.736697 -0.670343 3 6 0 1.848318 -1.415251 -0.075609 4 6 0 2.895701 -0.726591 0.427626 5 6 0 2.895705 0.726580 0.427623 6 6 0 1.848327 1.415244 -0.075616 7 6 0 -0.406632 1.438102 -1.049840 8 6 0 -0.406643 -1.438100 -1.049827 9 1 0 1.830040 -2.505303 -0.074955 10 1 0 3.763949 -1.230764 0.850882 11 1 0 3.763955 1.230749 0.850879 12 1 0 1.830055 2.505296 -0.074966 13 1 0 -0.509879 2.497335 -0.846107 14 1 0 -0.509897 -2.497331 -0.846085 15 16 0 -1.792566 -0.000002 0.377948 16 1 0 -1.151668 1.088954 -1.757609 17 1 0 -1.151673 -1.088953 -1.757605 18 8 0 -1.375417 0.000027 1.733383 19 8 0 -3.088245 -0.000009 -0.205622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473391 0.000000 3 C 2.512830 1.464202 0.000000 4 C 2.861652 2.459260 1.350743 0.000000 5 C 2.459260 2.861651 2.436740 1.453172 0.000000 6 C 1.464202 2.512830 2.830495 2.436740 1.350743 7 C 1.360137 2.467335 3.765043 4.215947 3.687084 8 C 2.467335 1.360138 2.456517 3.687084 4.215946 9 H 3.486108 2.184119 1.090205 2.133550 3.439955 10 H 3.949985 3.460580 2.135898 1.089583 2.182703 11 H 3.460580 3.949985 3.395491 2.182703 1.089583 12 H 2.184119 3.486107 3.920589 3.439956 2.133550 13 H 2.140773 3.455721 4.632827 4.859431 4.044250 14 H 3.455721 2.140774 2.706605 4.044249 4.859430 15 S 2.798305 2.798299 3.932516 4.744496 4.744499 16 H 2.171880 2.815310 4.254419 4.944962 4.613868 17 H 2.815311 2.171880 3.454783 4.613867 4.944962 18 O 3.256987 3.256993 3.958274 4.524978 4.524972 19 O 3.882395 3.882387 5.137069 6.061067 6.061072 6 7 8 9 10 6 C 0.000000 7 C 2.456517 0.000000 8 C 3.765043 2.876202 0.000000 9 H 3.920589 4.637191 2.663090 0.000000 10 H 3.395491 5.303710 4.587976 2.494319 0.000000 11 H 2.135898 4.587976 5.303709 4.307584 2.461513 12 H 1.090205 2.663090 4.637191 5.010598 4.307584 13 H 2.706605 1.083578 3.942057 5.576404 5.919805 14 H 4.632827 3.942057 1.083578 2.463739 4.769659 15 S 3.932523 2.455103 2.455086 4.427745 5.710805 16 H 3.454785 1.085321 2.728006 4.963928 6.028980 17 H 4.254420 2.728008 1.085321 3.705127 5.566655 18 O 3.958263 3.279167 3.279175 4.452158 5.357867 19 O 5.137080 3.157834 3.157812 5.521150 7.041557 11 12 13 14 15 11 H 0.000000 12 H 2.494319 0.000000 13 H 4.769660 2.463739 0.000000 14 H 5.919804 5.576403 4.994666 0.000000 15 S 5.710808 4.427756 3.062725 3.062703 0.000000 16 H 5.566657 3.705129 1.796182 3.755553 2.481366 17 H 6.028980 4.963930 3.755555 1.796182 2.481359 18 O 5.357858 4.452140 3.693166 3.693180 1.418174 19 O 7.041563 5.521168 3.646220 3.646188 1.421035 16 17 18 19 16 H 0.000000 17 H 2.177907 0.000000 18 O 3.663721 3.663732 0.000000 19 O 2.710136 2.710122 2.587184 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9592797 0.6951079 0.6502199 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7974666233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000300 0.000000 -0.000326 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.237962591916E-02 A.U. after 14 cycles NFock= 13 Conv=0.77D-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 -0.000081109 0.000411723 -0.000429532 2 6 -0.000081064 -0.000411799 -0.000429582 3 6 0.000208619 -0.000147264 0.000221269 4 6 0.000027841 -0.000103869 0.000216623 5 6 0.000027824 0.000103899 0.000216560 6 6 0.000208569 0.000147244 0.000221200 7 6 0.003402918 0.002601296 -0.004500615 8 6 0.003403187 -0.002601606 -0.004500899 9 1 0.000022966 -0.000012952 0.000043109 10 1 0.000000780 0.000010512 0.000036485 11 1 0.000000783 -0.000010505 0.000036474 12 1 0.000022960 0.000012948 0.000043097 13 1 0.000514762 0.000252988 -0.000739543 14 1 0.000514796 -0.000253024 -0.000739566 15 16 -0.007669481 0.000000630 0.008438686 16 1 0.000007599 0.000089768 0.000217837 17 1 0.000007598 -0.000089780 0.000217839 18 8 0.000336853 -0.000000174 0.002128593 19 8 -0.000876401 -0.000000037 -0.000698034 ------------------------------------------------------------------- Cartesian Forces: Max 0.008438686 RMS 0.001947017 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 = 0.000002222 at pt 67 Maximum DWI gradient std dev = 0.016371466 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.73272 # 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 0.694546 0.738196 -0.671804 2 6 0 0.694542 -0.738199 -0.671799 3 6 0 1.849183 -1.415587 -0.074861 4 6 0 2.895678 -0.727080 0.428257 5 6 0 2.895682 0.727069 0.428254 6 6 0 1.849192 1.415580 -0.074868 7 6 0 -0.395792 1.445498 -1.063254 8 6 0 -0.395802 -1.445497 -1.063243 9 1 0 1.830779 -2.505700 -0.073482 10 1 0 3.763981 -1.230494 0.852296 11 1 0 3.763987 1.230480 0.852292 12 1 0 1.830794 2.505693 -0.073493 13 1 0 -0.491680 2.507599 -0.871951 14 1 0 -0.491697 -2.507595 -0.871930 15 16 0 -1.801206 -0.000001 0.387502 16 1 0 -1.154314 1.089965 -1.752672 17 1 0 -1.154319 -1.089965 -1.752667 18 8 0 -1.374767 0.000027 1.738318 19 8 0 -3.090265 -0.000009 -0.207139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476395 0.000000 3 C 2.515613 1.465737 0.000000 4 C 2.863939 2.460741 1.349934 0.000000 5 C 2.460742 2.863939 2.437059 1.454149 0.000000 6 C 1.465737 2.515612 2.831166 2.437059 1.349934 7 C 1.357331 2.471963 3.768639 4.216453 3.684364 8 C 2.471963 1.357331 2.453110 3.684364 4.216453 9 H 3.488821 2.184737 1.090269 2.132895 3.440429 10 H 3.952220 3.462177 2.135492 1.089580 2.183073 11 H 3.462178 3.952220 3.395255 2.183073 1.089580 12 H 2.184737 3.488821 3.921323 3.440429 2.132895 13 H 2.139621 3.461558 4.637497 4.860852 4.041663 14 H 3.461558 2.139621 2.703243 4.041662 4.860851 15 S 2.809954 2.809949 3.942461 4.753002 4.753004 16 H 2.170323 2.815802 4.256035 4.945760 4.614174 17 H 2.815803 2.170323 3.455733 4.614173 4.945760 18 O 3.261233 3.261239 3.960484 4.525665 4.525659 19 O 3.884026 3.884018 5.139991 6.063322 6.063326 6 7 8 9 10 6 C 0.000000 7 C 2.453111 0.000000 8 C 3.768639 2.890995 0.000000 9 H 3.921323 4.642115 2.657314 0.000000 10 H 3.395255 5.304147 4.584682 2.494089 0.000000 11 H 2.135492 4.584682 5.304146 4.307365 2.460975 12 H 1.090269 2.657315 4.642115 5.011393 4.307365 13 H 2.703243 1.083443 3.958883 5.582520 5.920896 14 H 4.637496 3.958883 1.083443 2.455895 4.765998 15 S 3.942468 2.483818 2.483803 4.436479 5.718518 16 H 3.455734 1.084922 2.734817 4.965810 6.029926 17 H 4.256036 2.734818 1.084923 3.706046 5.567338 18 O 3.960473 3.300998 3.301008 4.453853 5.357792 19 O 5.140002 3.175312 3.175292 5.523859 7.043946 11 12 13 14 15 11 H 0.000000 12 H 2.494089 0.000000 13 H 4.765998 2.455895 0.000000 14 H 5.920895 5.582519 5.015194 0.000000 15 S 5.718521 4.436490 3.096633 3.096613 0.000000 16 H 5.567339 3.706048 1.795672 3.762607 2.487336 17 H 6.029926 4.965811 3.762608 1.795673 2.487330 18 O 5.357784 4.453835 3.725757 3.725772 1.416530 19 O 7.043952 5.523877 3.671882 3.671851 1.419602 16 17 18 19 16 H 0.000000 17 H 2.179931 0.000000 18 O 3.663820 3.663832 0.000000 19 O 2.706403 2.706390 2.593789 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9442692 0.6929127 0.6487649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4827585041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.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) = 0.146150182468E-02 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-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 -0.000048650 0.000396790 -0.000487357 2 6 -0.000048608 -0.000396883 -0.000487399 3 6 0.000241572 -0.000113900 0.000211563 4 6 0.000040140 -0.000096449 0.000264117 5 6 0.000040128 0.000096488 0.000264057 6 6 0.000241522 0.000113882 0.000211506 7 6 0.003696910 0.002620980 -0.004948789 8 6 0.003697122 -0.002621238 -0.004949039 9 1 0.000022649 -0.000010053 0.000046236 10 1 -0.000001742 0.000009264 0.000046663 11 1 -0.000001742 -0.000009257 0.000046650 12 1 0.000022643 0.000010052 0.000046225 13 1 0.000577253 0.000255133 -0.000832247 14 1 0.000577280 -0.000255160 -0.000832277 15 16 -0.008399507 0.000000518 0.009318037 16 1 0.000020977 0.000096671 0.000166407 17 1 0.000020983 -0.000096687 0.000166411 18 8 0.000257418 -0.000000130 0.002441488 19 8 -0.000956348 -0.000000021 -0.000692250 ------------------------------------------------------------------- Cartesian Forces: Max 0.009318037 RMS 0.002128806 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 = 0.011089054 at pt 24 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.97698 # 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 0.694219 0.739432 -0.673278 2 6 0 0.694214 -0.739435 -0.673273 3 6 0 1.850014 -1.415815 -0.074230 4 6 0 2.895720 -0.727460 0.428990 5 6 0 2.895723 0.727449 0.428987 6 6 0 1.850022 1.415808 -0.074238 7 6 0 -0.385201 1.452310 -1.076877 8 6 0 -0.385211 -1.452309 -1.076866 9 1 0 1.831461 -2.505976 -0.072020 10 1 0 3.763914 -1.230273 0.853938 11 1 0 3.763920 1.230259 0.853934 12 1 0 1.831476 2.505969 -0.072032 13 1 0 -0.472973 2.517279 -0.898800 14 1 0 -0.472990 -2.517276 -0.898781 15 16 0 -1.809885 -0.000001 0.397187 16 1 0 -1.155698 1.091416 -1.749406 17 1 0 -1.155703 -1.091416 -1.749401 18 8 0 -1.374371 0.000026 1.743505 19 8 0 -3.092280 -0.000009 -0.208496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478866 0.000000 3 C 2.517898 1.467043 0.000000 4 C 2.865898 2.462063 1.349282 0.000000 5 C 2.462063 2.865898 2.437277 1.454910 0.000000 6 C 1.467043 2.517897 2.831623 2.437277 1.349282 7 C 1.355077 2.476243 3.771952 4.217046 3.682053 8 C 2.476243 1.355078 2.450069 3.682053 4.217045 9 H 3.491061 2.185293 1.090322 2.132317 3.440742 10 H 3.954132 3.463576 2.135167 1.089570 2.183350 11 H 3.463576 3.954131 3.395031 2.183350 1.089570 12 H 2.185293 3.491060 3.921829 3.440742 2.132317 13 H 2.138677 3.466897 4.641704 4.862042 4.039137 14 H 3.466897 2.138677 2.699898 4.039136 4.862041 15 S 2.821913 2.821907 3.952420 4.761610 4.761612 16 H 2.168902 2.816425 4.257549 4.946484 4.614313 17 H 2.816426 2.168902 3.456265 4.614312 4.946484 18 O 3.265980 3.265986 3.963007 4.526683 4.526677 19 O 3.885919 3.885911 5.142840 6.065617 6.065622 6 7 8 9 10 6 C 0.000000 7 C 2.450070 0.000000 8 C 3.771952 2.904619 0.000000 9 H 3.921829 4.646650 2.652087 0.000000 10 H 3.395031 5.304664 4.581762 2.493831 0.000000 11 H 2.135167 4.581762 5.304663 4.307116 2.460533 12 H 1.090322 2.652087 4.646650 5.011946 4.307116 13 H 2.699898 1.083317 3.974549 5.588119 5.921778 14 H 4.641703 3.974549 1.083317 2.448296 4.762327 15 S 3.952427 2.512329 2.512316 4.445163 5.726206 16 H 3.456266 1.084530 2.741623 4.967693 6.030773 17 H 4.257550 2.741624 1.084530 3.706446 5.567701 18 O 3.962996 3.322972 3.322982 4.455731 5.357885 19 O 5.142851 3.192427 3.192408 5.526457 7.046256 11 12 13 14 15 11 H 0.000000 12 H 2.493831 0.000000 13 H 4.762328 2.448297 0.000000 14 H 5.921777 5.588119 5.034555 0.000000 15 S 5.726209 4.445173 3.131072 3.131054 0.000000 16 H 5.567702 3.706447 1.795196 3.769922 2.495397 17 H 6.030773 4.967694 3.769923 1.795196 2.495392 18 O 5.357877 4.455713 3.759104 3.759119 1.415008 19 O 7.046262 5.526475 3.697841 3.697812 1.418234 16 17 18 19 16 H 0.000000 17 H 2.182832 0.000000 18 O 3.665975 3.665987 0.000000 19 O 2.704803 2.704790 2.600293 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295064 0.6906334 0.6473329 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1670626730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.492535074386E-03 A.U. after 13 cycles NFock= 12 Conv=0.69D-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= 57 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 0.000016998 0.000349815 -0.000533128 2 6 0.000017037 -0.000349908 -0.000533166 3 6 0.000255264 -0.000074648 0.000185827 4 6 0.000053380 -0.000078783 0.000306137 5 6 0.000053372 0.000078824 0.000306080 6 6 0.000255214 0.000074631 0.000185778 7 6 0.003761967 0.002451175 -0.005135767 8 6 0.003762141 -0.002451400 -0.005135990 9 1 0.000021153 -0.000006560 0.000046272 10 1 -0.000004508 0.000007575 0.000055077 11 1 -0.000004508 -0.000007567 0.000055065 12 1 0.000021147 0.000006560 0.000046262 13 1 0.000601931 0.000234586 -0.000875652 14 1 0.000601954 -0.000234608 -0.000875682 15 16 -0.008638962 0.000000431 0.009674580 16 1 0.000042404 0.000097594 0.000107286 17 1 0.000042409 -0.000097607 0.000107288 18 8 0.000121150 -0.000000099 0.002631821 19 8 -0.000979542 -0.000000008 -0.000618086 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674580 RMS 0.002189470 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 = 0.008583285 at pt 71 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.22125 # 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 0.694189 0.740443 -0.674836 2 6 0 0.694184 -0.740446 -0.674831 3 6 0 1.850828 -1.415946 -0.073700 4 6 0 2.895810 -0.727757 0.429834 5 6 0 2.895814 0.727746 0.429831 6 6 0 1.850837 1.415939 -0.073708 7 6 0 -0.374815 1.458474 -1.090718 8 6 0 -0.374824 -1.458474 -1.090707 9 1 0 1.832093 -2.506145 -0.070589 10 1 0 3.763752 -1.230099 0.855818 11 1 0 3.763758 1.230085 0.855814 12 1 0 1.832108 2.506138 -0.070601 13 1 0 -0.454036 2.526196 -0.926380 14 1 0 -0.454052 -2.526194 -0.926362 15 16 0 -1.818581 0.000000 0.406990 16 1 0 -1.155924 1.093035 -1.747759 17 1 0 -1.155929 -1.093035 -1.747755 18 8 0 -1.374294 0.000026 1.748954 19 8 0 -3.094292 -0.000009 -0.209648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480890 0.000000 3 C 2.519761 1.468157 0.000000 4 C 2.867585 2.463251 1.348754 0.000000 5 C 2.463251 2.867585 2.437407 1.455503 0.000000 6 C 1.468157 2.519760 2.831885 2.437408 1.348754 7 C 1.353253 2.480116 3.774931 4.217662 3.680088 8 C 2.480116 1.353254 2.447374 3.680087 4.217662 9 H 3.492889 2.185781 1.090364 2.131802 3.440926 10 H 3.955775 3.464808 2.134905 1.089556 2.183561 11 H 3.464808 3.955774 3.394816 2.183561 1.089556 12 H 2.185781 3.492889 3.922130 3.440926 2.131802 13 H 2.137898 3.471691 4.645422 4.863024 4.036735 14 H 3.471691 2.137898 2.696694 4.036734 4.863023 15 S 2.834187 2.834182 3.962390 4.770287 4.770289 16 H 2.167580 2.817042 4.258875 4.947095 4.614316 17 H 2.817043 2.167580 3.456489 4.614316 4.947095 18 O 3.271330 3.271336 3.965912 4.528083 4.528078 19 O 3.888092 3.888084 5.145637 6.067939 6.067943 6 7 8 9 10 6 C 0.000000 7 C 2.447375 0.000000 8 C 3.774931 2.916949 0.000000 9 H 3.922130 4.650733 2.647402 0.000000 10 H 3.394816 5.305201 4.579184 2.493557 0.000000 11 H 2.134905 4.579184 5.305201 4.306851 2.460184 12 H 1.090364 2.647403 4.650733 5.012283 4.306851 13 H 2.696694 1.083195 3.988844 5.593141 5.922476 14 H 4.645422 3.988844 1.083195 2.441149 4.758771 15 S 3.962396 2.540618 2.540606 4.453792 5.733849 16 H 3.456490 1.084150 2.748096 4.969431 6.031482 17 H 4.258876 2.748097 1.084150 3.706486 5.567821 18 O 3.965901 3.345111 3.345122 4.457864 5.358210 19 O 5.145647 3.209208 3.209189 5.528954 7.048483 11 12 13 14 15 11 H 0.000000 12 H 2.493557 0.000000 13 H 4.758772 2.441150 0.000000 14 H 5.922475 5.593140 5.052390 0.000000 15 S 5.733852 4.453802 3.165680 3.165663 0.000000 16 H 5.567822 3.706488 1.794787 3.777054 2.505351 17 H 6.031482 4.969432 3.777055 1.794787 2.505346 18 O 5.358201 4.457846 3.792865 3.792881 1.413598 19 O 7.048489 5.528971 3.723757 3.723729 1.416927 16 17 18 19 16 H 0.000000 17 H 2.186070 0.000000 18 O 3.670063 3.670074 0.000000 19 O 2.705144 2.705131 2.606629 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150077 0.6882698 0.6459273 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8514894072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481868190036E-03 A.U. after 13 cycles NFock= 12 Conv=0.51D-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 0.000099461 0.000293200 -0.000579366 2 6 0.000099497 -0.000293289 -0.000579403 3 6 0.000259153 -0.000038528 0.000154532 4 6 0.000063097 -0.000059766 0.000342737 5 6 0.000063090 0.000059807 0.000342684 6 6 0.000259107 0.000038512 0.000154488 7 6 0.003681332 0.002168506 -0.005139437 8 6 0.003681479 -0.002168701 -0.005139634 9 1 0.000019189 -0.000003303 0.000044241 10 1 -0.000007264 0.000005829 0.000061928 11 1 -0.000007264 -0.000005822 0.000061917 12 1 0.000019183 0.000003302 0.000044232 13 1 0.000596254 0.000200372 -0.000879568 14 1 0.000596274 -0.000200392 -0.000879596 15 16 -0.008533456 0.000000358 0.009659995 16 1 0.000065137 0.000090627 0.000048583 17 1 0.000065142 -0.000090637 0.000048585 18 8 -0.000053498 -0.000000076 0.002730745 19 8 -0.000965912 0.000000000 -0.000497663 ------------------------------------------------------------------- Cartesian Forces: Max 0.009659995 RMS 0.002167526 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= -0.0001832480 Current lowest Hessian eigenvalue = 0.0000547129 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 = 0.007305677 at pt 71 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.46552 # 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 0.694470 0.741267 -0.676547 2 6 0 0.694465 -0.741270 -0.676542 3 6 0 1.851644 -1.415997 -0.073258 4 6 0 2.895937 -0.727988 0.430802 5 6 0 2.895941 0.727977 0.430798 6 6 0 1.851652 1.415989 -0.073266 7 6 0 -0.364602 1.463939 -1.104783 8 6 0 -0.364611 -1.463939 -1.104773 9 1 0 1.832685 -2.506224 -0.069200 10 1 0 3.763491 -1.229967 0.857955 11 1 0 3.763497 1.229953 0.857950 12 1 0 1.832699 2.506216 -0.069213 13 1 0 -0.435142 2.534205 -0.954423 14 1 0 -0.435158 -2.534204 -0.954405 15 16 0 -1.827269 0.000000 0.416902 16 1 0 -1.155070 1.094572 -1.747689 17 1 0 -1.155075 -1.094573 -1.747684 18 8 0 -1.374604 0.000026 1.754681 19 8 0 -3.096304 -0.000009 -0.210549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482537 0.000000 3 C 2.521269 1.469105 0.000000 4 C 2.869040 2.464318 1.348325 0.000000 5 C 2.464318 2.869039 2.437468 1.455965 0.000000 6 C 1.469105 2.521268 2.831986 2.437469 1.348325 7 C 1.351767 2.483538 3.777541 4.218255 3.678422 8 C 2.483538 1.351767 2.445017 3.678422 4.218255 9 H 3.494366 2.186199 1.090399 2.131345 3.441012 10 H 3.957189 3.465894 2.134695 1.089538 2.183724 11 H 3.465894 3.957189 3.394611 2.183724 1.089538 12 H 2.186199 3.494366 3.922261 3.441012 2.131345 13 H 2.137257 3.475913 4.648649 4.863830 4.034528 14 H 3.475913 2.137257 2.693747 4.034527 4.863829 15 S 2.846800 2.846796 3.972367 4.778999 4.779001 16 H 2.166326 2.817526 4.259930 4.947545 4.614205 17 H 2.817527 2.166326 3.456498 4.614205 4.947545 18 O 3.277404 3.277410 3.969277 4.529921 4.529915 19 O 3.890580 3.890572 5.148404 6.070275 6.070279 6 7 8 9 10 6 C 0.000000 7 C 2.445017 0.000000 8 C 3.777541 2.927878 0.000000 9 H 3.922261 4.654320 2.643270 0.000000 10 H 3.394611 5.305716 4.576928 2.493283 0.000000 11 H 2.134695 4.576928 5.305715 4.306583 2.459920 12 H 1.090399 2.643271 4.654320 5.012440 4.306583 13 H 2.693747 1.083076 4.001592 5.597551 5.923025 14 H 4.648649 4.001592 1.083076 2.434642 4.755453 15 S 3.972373 2.568664 2.568653 4.462366 5.741423 16 H 3.456498 1.083789 2.753933 4.970888 6.032006 17 H 4.259931 2.753934 1.083790 3.706315 5.567762 18 O 3.969266 3.367444 3.367456 4.460329 5.358826 19 O 5.148415 3.225677 3.225659 5.531367 7.050623 11 12 13 14 15 11 H 0.000000 12 H 2.493283 0.000000 13 H 4.755454 2.434643 0.000000 14 H 5.923024 5.597551 5.068409 0.000000 15 S 5.741425 4.462375 3.200116 3.200101 0.000000 16 H 5.567763 3.706317 1.794466 3.783595 2.517020 17 H 6.032006 4.970890 3.783596 1.794466 2.517016 18 O 5.358818 4.460311 3.826735 3.826752 1.412288 19 O 7.050629 5.531385 3.749316 3.749289 1.415679 16 17 18 19 16 H 0.000000 17 H 2.189145 0.000000 18 O 3.675979 3.675990 0.000000 19 O 2.707267 2.707255 2.612734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9007773 0.6858206 0.6445500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5366942572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.143120690672E-02 A.U. after 13 cycles NFock= 12 Conv=0.45D-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 0.000190196 0.000238030 -0.000631181 2 6 0.000190226 -0.000238112 -0.000631218 3 6 0.000258574 -0.000010401 0.000122209 4 6 0.000067234 -0.000043080 0.000374493 5 6 0.000067227 0.000043118 0.000374445 6 6 0.000258530 0.000010385 0.000122170 7 6 0.003508550 0.001827728 -0.005014690 8 6 0.003508676 -0.001827898 -0.005014862 9 1 0.000017162 -0.000000718 0.000040930 10 1 -0.000009965 0.000004271 0.000067589 11 1 -0.000009965 -0.000004264 0.000067579 12 1 0.000017156 0.000000717 0.000040922 13 1 0.000567677 0.000159767 -0.000853380 14 1 0.000567694 -0.000159784 -0.000853405 15 16 -0.008189839 0.000000296 0.009385278 16 1 0.000085850 0.000076557 -0.000005374 17 1 0.000085854 -0.000076565 -0.000005373 18 8 -0.000250761 -0.000000057 0.002762739 19 8 -0.000930074 0.000000010 -0.000348872 ------------------------------------------------------------------- Cartesian Forces: Max 0.009385278 RMS 0.002090367 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 = 0.006530777 at pt 71 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70978 # 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 0.695087 0.741933 -0.678484 2 6 0 0.695083 -0.741937 -0.678480 3 6 0 1.852477 -1.415986 -0.072899 4 6 0 2.896083 -0.728168 0.431910 5 6 0 2.896087 0.728158 0.431906 6 6 0 1.852485 1.415979 -0.072907 7 6 0 -0.354547 1.468658 -1.119073 8 6 0 -0.354556 -1.468659 -1.119064 9 1 0 1.833246 -2.506232 -0.067865 10 1 0 3.763119 -1.229871 0.860381 11 1 0 3.763126 1.229858 0.860376 12 1 0 1.833260 2.506225 -0.067878 13 1 0 -0.416558 2.541197 -0.982668 14 1 0 -0.416573 -2.541197 -0.982651 15 16 0 -1.835921 0.000001 0.426906 16 1 0 -1.153197 1.095803 -1.749158 17 1 0 -1.153202 -1.095804 -1.749154 18 8 0 -1.375374 0.000026 1.760707 19 8 0 -3.098324 -0.000009 -0.211153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483870 0.000000 3 C 2.522479 1.469909 0.000000 4 C 2.870288 2.465270 1.347976 0.000000 5 C 2.465270 2.870288 2.437479 1.456326 0.000000 6 C 1.469909 2.522479 2.831965 2.437479 1.347976 7 C 1.350548 2.486479 3.779763 4.218790 3.677023 8 C 2.486479 1.350548 2.442996 3.677023 4.218790 9 H 3.495546 2.186550 1.090427 2.130941 3.441029 10 H 3.958401 3.466846 2.134527 1.089516 2.183853 11 H 3.466846 3.958401 3.394418 2.183852 1.089516 12 H 2.186551 3.495546 3.922262 3.441029 2.130941 13 H 2.136734 3.479547 4.651398 4.864501 4.032586 14 H 3.479547 2.136734 2.691159 4.032585 4.864500 15 S 2.859782 2.859778 3.982349 4.787705 4.787707 16 H 2.165115 2.817762 4.260635 4.947787 4.613991 17 H 2.817763 2.165115 3.456364 4.613990 4.947788 18 O 3.284340 3.284346 3.973188 4.532253 4.532247 19 O 3.893436 3.893429 5.151169 6.072616 6.072620 6 7 8 9 10 6 C 0.000000 7 C 2.442996 0.000000 8 C 3.779763 2.937317 0.000000 9 H 3.922262 4.657384 2.639707 0.000000 10 H 3.394418 5.306174 4.574983 2.493020 0.000000 11 H 2.134527 4.574984 5.306173 4.306325 2.459729 12 H 1.090427 2.639708 4.657384 5.012457 4.306325 13 H 2.691159 1.082955 4.012654 5.601341 5.923469 14 H 4.651398 4.012654 1.082955 2.428938 4.752491 15 S 3.982355 2.596435 2.596426 4.470882 5.748890 16 H 3.456365 1.083453 2.758861 4.971946 6.032299 17 H 4.260636 2.758862 1.083453 3.706064 5.567573 18 O 3.973177 3.390000 3.390012 4.463210 5.359790 19 O 5.151179 3.241853 3.241836 5.533721 7.052670 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 4.752492 2.428939 0.000000 14 H 5.923469 5.601341 5.082394 0.000000 15 S 5.748893 4.470891 3.234065 3.234051 0.000000 16 H 5.567573 3.706065 1.794243 3.789184 2.530248 17 H 6.032299 4.971947 3.789185 1.794243 2.530244 18 O 5.359782 4.463192 3.860439 3.860456 1.411073 19 O 7.052676 5.533738 3.774233 3.774207 1.414490 16 17 18 19 16 H 0.000000 17 H 2.191607 0.000000 18 O 3.683645 3.683657 0.000000 19 O 2.711048 2.711036 2.618547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868121 0.6832840 0.6432015 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2230025217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233571989969E-02 A.U. after 13 cycles NFock= 12 Conv=0.34D-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 0.000283652 0.000189138 -0.000689140 2 6 0.000283682 -0.000189214 -0.000689172 3 6 0.000256554 0.000007970 0.000090119 4 6 0.000065071 -0.000029898 0.000402128 5 6 0.000065066 0.000029933 0.000402086 6 6 0.000256515 -0.000007983 0.000090087 7 6 0.003279512 0.001468223 -0.004800869 8 6 0.003279619 -0.001468369 -0.004801018 9 1 0.000015336 0.000001043 0.000036842 10 1 -0.000012686 0.000003035 0.000072449 11 1 -0.000012686 -0.000003029 0.000072439 12 1 0.000015331 -0.000001044 0.000036835 13 1 0.000523192 0.000118292 -0.000805552 14 1 0.000523207 -0.000118306 -0.000805575 15 16 -0.007687283 0.000000243 0.008932424 16 1 0.000102911 0.000057321 -0.000052355 17 1 0.000102915 -0.000057328 -0.000052356 18 8 -0.000457435 -0.000000042 0.002746578 19 8 -0.000882474 0.000000016 -0.000185950 ------------------------------------------------------------------- Cartesian Forces: Max 0.008932424 RMS 0.001977746 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 = 0.006029641 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.95404 # 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 0.696075 0.742468 -0.680723 2 6 0 0.696071 -0.742472 -0.680719 3 6 0 1.853345 -1.415937 -0.072624 4 6 0 2.896232 -0.728310 0.433176 5 6 0 2.896235 0.728299 0.433173 6 6 0 1.853353 1.415929 -0.072632 7 6 0 -0.344645 1.472597 -1.133578 8 6 0 -0.344653 -1.472598 -1.133569 9 1 0 1.833789 -2.506193 -0.066595 10 1 0 3.762620 -1.229803 0.863142 11 1 0 3.762626 1.229790 0.863137 12 1 0 1.833803 2.506186 -0.066608 13 1 0 -0.398530 2.547101 -1.010864 14 1 0 -0.398545 -2.547101 -1.010847 15 16 0 -1.844505 0.000001 0.436984 16 1 0 -1.150356 1.096533 -1.752133 17 1 0 -1.150361 -1.096534 -1.752128 18 8 0 -1.376678 0.000026 1.767055 19 8 0 -3.100362 -0.000009 -0.211414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484940 0.000000 3 C 2.523444 1.470584 0.000000 4 C 2.871349 2.466104 1.347693 0.000000 5 C 2.466104 2.871349 2.437458 1.456609 0.000000 6 C 1.470584 2.523443 2.831866 2.437458 1.347693 7 C 1.349543 2.488916 3.781588 4.219241 3.675867 8 C 2.488916 1.349543 2.441313 3.675866 4.219241 9 H 3.496476 2.186838 1.090448 2.130592 3.441003 10 H 3.959428 3.467668 2.134394 1.089493 2.183956 11 H 3.467668 3.959428 3.394242 2.183956 1.089493 12 H 2.186838 3.496476 3.922176 3.441003 2.130592 13 H 2.136318 3.482591 4.653698 4.865082 4.030975 14 H 3.482591 2.136318 2.689015 4.030975 4.865082 15 S 2.873165 2.873161 3.992327 4.796357 4.796359 16 H 2.163929 2.817652 4.260924 4.947777 4.613682 17 H 2.817652 2.163929 3.456154 4.613681 4.947777 18 O 3.292285 3.292292 3.977740 4.535136 4.535131 19 O 3.896724 3.896717 5.153962 6.074953 6.074957 6 7 8 9 10 6 C 0.000000 7 C 2.441314 0.000000 8 C 3.781588 2.945195 0.000000 9 H 3.922176 4.659914 2.636734 0.000000 10 H 3.394242 5.306552 4.573347 2.492783 0.000000 11 H 2.134394 4.573347 5.306551 4.306087 2.459594 12 H 1.090448 2.636734 4.659914 5.012378 4.306087 13 H 2.689016 1.082830 4.021933 5.604523 5.923857 14 H 4.653698 4.021933 1.082830 2.424170 4.749990 15 S 3.992332 2.623888 2.623879 4.479336 5.756204 16 H 3.456154 1.083145 2.762646 4.972504 6.032316 17 H 4.260924 2.762647 1.083145 3.705848 5.567296 18 O 3.977729 3.412804 3.412817 4.466599 5.361149 19 O 5.153972 3.257749 3.257732 5.536044 7.054615 11 12 13 14 15 11 H 0.000000 12 H 2.492783 0.000000 13 H 4.749990 2.424171 0.000000 14 H 5.923856 5.604522 5.094202 0.000000 15 S 5.756207 4.479344 3.267235 3.267223 0.000000 16 H 5.567296 3.705849 1.794121 3.793520 2.544888 17 H 6.032316 4.972505 3.793521 1.794121 2.544885 18 O 5.361142 4.466581 3.893738 3.893757 1.409947 19 O 7.054621 5.536060 3.798261 3.798235 1.413363 16 17 18 19 16 H 0.000000 17 H 2.193067 0.000000 18 O 3.692997 3.693009 0.000000 19 O 2.716384 2.716371 2.624010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731039 0.6806592 0.6418818 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9105167011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000437 0.000000 -0.000586 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318355444040E-02 A.U. after 13 cycles NFock= 12 Conv=0.27D-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 0.000375144 0.000148111 -0.000750958 2 6 0.000375171 -0.000148181 -0.000750987 3 6 0.000254830 0.000017005 0.000057849 4 6 0.000056660 -0.000020264 0.000426353 5 6 0.000056655 0.000020296 0.000426315 6 6 0.000254796 -0.000017017 0.000057823 7 6 0.003019400 0.001118386 -0.004527182 8 6 0.003019493 -0.001118513 -0.004527310 9 1 0.000013888 0.000002001 0.000032190 10 1 -0.000015520 0.000002159 0.000076809 11 1 -0.000015519 -0.000002153 0.000076801 12 1 0.000013883 -0.000002002 0.000032183 13 1 0.000469059 0.000079855 -0.000743467 14 1 0.000469073 -0.000079868 -0.000743487 15 16 -0.007085448 0.000000198 0.008363295 16 1 0.000115682 0.000035372 -0.000091203 17 1 0.000115686 -0.000035379 -0.000091204 18 8 -0.000662618 -0.000000031 0.002696324 19 8 -0.000830316 0.000000022 -0.000020143 ------------------------------------------------------------------- Cartesian Forces: Max 0.008363295 RMS 0.001844172 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 = 0.005659790 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.19830 # 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 0.697471 0.742892 -0.683338 2 6 0 0.697467 -0.742897 -0.683333 3 6 0 1.854265 -1.415869 -0.072444 4 6 0 2.896362 -0.728423 0.434625 5 6 0 2.896365 0.728413 0.434621 6 6 0 1.854273 1.415862 -0.072452 7 6 0 -0.334902 1.475737 -1.148273 8 6 0 -0.334909 -1.475739 -1.148264 9 1 0 1.834333 -2.506127 -0.065415 10 1 0 3.761966 -1.229755 0.866295 11 1 0 3.761972 1.229742 0.866289 12 1 0 1.834347 2.506120 -0.065428 13 1 0 -0.381282 2.551885 -1.038765 14 1 0 -0.381296 -2.551886 -1.038749 15 16 0 -1.852981 0.000001 0.447106 16 1 0 -1.146597 1.096607 -1.756564 17 1 0 -1.146602 -1.096609 -1.756560 18 8 0 -1.378592 0.000026 1.773750 19 8 0 -3.102430 -0.000009 -0.211285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485789 0.000000 3 C 2.524206 1.471142 0.000000 4 C 2.872234 2.466815 1.347467 0.000000 5 C 2.466815 2.872234 2.437424 1.456835 0.000000 6 C 1.471142 2.524206 2.831732 2.437424 1.347467 7 C 1.348710 2.490841 3.783020 4.219591 3.674933 8 C 2.490841 1.348710 2.439971 3.674933 4.219590 9 H 3.497201 2.187069 1.090462 2.130299 3.440958 10 H 3.960281 3.468362 2.134290 1.089470 2.184039 11 H 3.468362 3.960281 3.394088 2.184039 1.089470 12 H 2.187069 3.497200 3.922046 3.440958 2.130299 13 H 2.135999 3.485056 4.655590 4.865619 4.029751 14 H 3.485057 2.135999 2.687380 4.029750 4.865618 15 S 2.886970 2.886966 4.002286 4.804894 4.804896 16 H 2.162757 2.817121 4.260748 4.947480 4.613286 17 H 2.817122 2.162757 3.455918 4.613285 4.947480 18 O 3.301389 3.301396 3.983034 4.538626 4.538621 19 O 3.900511 3.900504 5.156817 6.077276 6.077281 6 7 8 9 10 6 C 0.000000 7 C 2.439971 0.000000 8 C 3.783020 2.951476 0.000000 9 H 3.922046 4.661910 2.634365 0.000000 10 H 3.394088 5.306835 4.572017 2.492584 0.000000 11 H 2.134290 4.572018 5.306834 4.305878 2.459498 12 H 1.090462 2.634365 4.661910 5.012247 4.305878 13 H 2.687380 1.082699 4.029379 5.607125 5.924235 14 H 4.655590 4.029379 1.082699 2.420431 4.748035 15 S 4.002291 2.650961 2.650953 4.487721 5.763302 16 H 3.455919 1.082870 2.765109 4.972487 6.032026 17 H 4.260748 2.765110 1.082870 3.705764 5.566968 18 O 3.983023 3.435874 3.435887 4.470595 5.362945 19 O 5.156827 3.273375 3.273359 5.538370 7.056443 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 4.748036 2.420432 0.000000 14 H 5.924234 5.607125 5.103771 0.000000 15 S 5.763304 4.487729 3.299367 3.299356 0.000000 16 H 5.566968 3.705765 1.794095 3.796373 2.560798 17 H 6.032027 4.972488 3.796374 1.794095 2.560795 18 O 5.362937 4.470578 3.926431 3.926450 1.408911 19 O 7.056449 5.538386 3.821195 3.821171 1.412304 16 17 18 19 16 H 0.000000 17 H 2.193216 0.000000 18 O 3.703975 3.703987 0.000000 19 O 2.723186 2.723173 2.629064 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596420 0.6779471 0.6405899 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5991970523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396871776559E-02 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-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= 57 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 0.000460203 0.000114864 -0.000812788 2 6 0.000460229 -0.000114925 -0.000812815 3 6 0.000254324 0.000018506 0.000024373 4 6 0.000042538 -0.000013747 0.000447688 5 6 0.000042533 0.000013775 0.000447656 6 6 0.000254295 -0.000018517 0.000024349 7 6 0.002746645 0.000798582 -0.004215914 8 6 0.002746725 -0.000798691 -0.004216021 9 1 0.000012956 0.000002306 0.000026988 10 1 -0.000018550 0.000001620 0.000080845 11 1 -0.000018550 -0.000001615 0.000080838 12 1 0.000012952 -0.000002306 0.000026984 13 1 0.000410714 0.000046926 -0.000673462 14 1 0.000410725 -0.000046937 -0.000673478 15 16 -0.006430257 0.000000158 0.007725542 16 1 0.000124045 0.000013147 -0.000121440 17 1 0.000124050 -0.000013154 -0.000121443 18 8 -0.000857463 -0.000000020 0.002622253 19 8 -0.000778115 0.000000028 0.000139845 ------------------------------------------------------------------- Cartesian Forces: Max 0.007725542 RMS 0.001700434 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 = 0.005330912 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.44254 # 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 0.699307 0.743225 -0.686397 2 6 0 0.699303 -0.743230 -0.686392 3 6 0 1.855256 -1.415804 -0.072381 4 6 0 2.896450 -0.728515 0.436279 5 6 0 2.896454 0.728504 0.436276 6 6 0 1.855264 1.415796 -0.072389 7 6 0 -0.325328 1.478082 -1.163114 8 6 0 -0.325336 -1.478084 -1.163105 9 1 0 1.834903 -2.506054 -0.064364 10 1 0 3.761122 -1.229719 0.869904 11 1 0 3.761128 1.229706 0.869898 12 1 0 1.834917 2.506047 -0.064378 13 1 0 -0.364994 2.555562 -1.066142 14 1 0 -0.365007 -2.555563 -1.066127 15 16 0 -1.861300 0.000001 0.457236 16 1 0 -1.141981 1.095926 -1.762381 17 1 0 -1.141985 -1.095927 -1.762377 18 8 0 -1.381191 0.000026 1.780814 19 8 0 -3.104542 -0.000009 -0.210721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486455 0.000000 3 C 2.524805 1.471596 0.000000 4 C 2.872953 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 1.348017 2.492259 3.784075 4.219832 3.674206 8 C 2.492259 1.348017 2.438963 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 3.440915 2.130064 13 H 2.135768 3.486970 4.657126 4.866153 4.028950 14 H 3.486971 2.135769 2.686290 4.028949 4.866153 15 S 2.901204 2.901201 4.012205 4.813248 4.813250 16 H 2.161592 2.816127 4.260084 4.946879 4.612813 17 H 2.816127 2.161592 3.455701 4.612813 4.946879 18 O 3.311789 3.311796 3.989173 4.542770 4.542765 19 O 3.904860 3.904853 5.159769 6.079575 6.079579 6 7 8 9 10 6 C 0.000000 7 C 2.438964 0.000000 8 C 3.784075 2.956166 0.000000 9 H 3.921912 4.663388 2.632601 0.000000 10 H 3.393959 5.307016 4.570990 2.492430 0.000000 11 H 2.134210 4.570990 5.307016 4.305705 2.459425 12 H 1.090470 2.632601 4.663388 5.012101 4.305705 13 H 2.686290 1.082562 4.035006 5.609194 5.924648 14 H 4.657125 4.035006 1.082562 2.417765 4.746686 15 S 4.012210 2.677586 2.677579 4.496031 5.770107 16 H 3.455701 1.082629 2.766146 4.971857 6.031415 17 H 4.260085 2.766147 1.082630 3.705883 5.566621 18 O 3.989162 3.459221 3.459234 4.475308 5.365204 19 O 5.159779 3.288743 3.288728 5.540740 7.058136 11 12 13 14 15 11 H 0.000000 12 H 2.492430 0.000000 13 H 4.746686 2.417765 0.000000 14 H 5.924648 5.609194 5.111125 0.000000 15 S 5.770110 4.496039 3.330241 3.330230 0.000000 16 H 5.566621 3.705884 1.794156 3.797608 2.577823 17 H 6.031415 4.971857 3.797609 1.794156 2.577820 18 O 5.365197 4.475291 3.958356 3.958375 1.407964 19 O 7.058142 5.540756 3.842891 3.842867 1.411317 16 17 18 19 16 H 0.000000 17 H 2.191853 0.000000 18 O 3.716511 3.716522 0.000000 19 O 2.731367 2.731356 2.633657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464134 0.6751512 0.6393244 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2889264397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468952199998E-02 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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=1.99D-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 0.000534683 0.000088625 -0.000870065 2 6 0.000534706 -0.000088679 -0.000870088 3 6 0.000255344 0.000014947 -0.000011291 4 6 0.000023623 -0.000009694 0.000466411 5 6 0.000023620 0.000009719 0.000466384 6 6 0.000255316 -0.000014958 -0.000011309 7 6 0.002475025 0.000522563 -0.003884755 8 6 0.002475095 -0.000522656 -0.003884845 9 1 0.000012648 0.000002144 0.000021147 10 1 -0.000021799 0.000001360 0.000084579 11 1 -0.000021799 -0.000001356 0.000084574 12 1 0.000012645 -0.000002144 0.000021143 13 1 0.000352624 0.000020726 -0.000600675 14 1 0.000352634 -0.000020734 -0.000600689 15 16 -0.005757314 0.000000123 0.007056557 16 1 0.000128255 -0.000007156 -0.000143140 17 1 0.000128258 0.000007151 -0.000143142 18 8 -0.001034924 -0.000000011 0.002531943 19 8 -0.000728640 0.000000032 0.000287262 ------------------------------------------------------------------- Cartesian Forces: Max 0.007056557 RMS 0.001554558 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 = 0.004994500 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.68678 # 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 0.701604 0.743482 -0.689956 2 6 0 0.701601 -0.743487 -0.689952 3 6 0 1.856339 -1.415755 -0.072466 4 6 0 2.896471 -0.728591 0.438166 5 6 0 2.896474 0.728581 0.438162 6 6 0 1.856347 1.415748 -0.072474 7 6 0 -0.315939 1.479665 -1.178044 8 6 0 -0.315947 -1.479668 -1.178036 9 1 0 1.835532 -2.505991 -0.063504 10 1 0 3.760049 -1.229686 0.874036 11 1 0 3.760055 1.229674 0.874030 12 1 0 1.835545 2.505983 -0.063518 13 1 0 -0.349791 2.558190 -1.092785 14 1 0 -0.349804 -2.558191 -1.092771 15 16 0 -1.869411 0.000001 0.467330 16 1 0 -1.136585 1.094453 -1.769477 17 1 0 -1.136590 -1.094455 -1.769473 18 8 0 -1.384541 0.000026 1.788263 19 8 0 -3.106711 -0.000009 -0.209684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486969 0.000000 3 C 2.525275 1.471957 0.000000 4 C 2.873516 2.467859 1.347150 0.000000 5 C 2.467859 2.873516 2.437376 1.457172 0.000000 6 C 1.471957 2.525275 2.831503 2.437376 1.347150 7 C 1.347439 2.493196 3.784780 4.219965 3.673670 8 C 2.493196 1.347439 2.438277 3.673670 4.219965 9 H 3.498186 2.187386 1.090471 2.129885 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 2.129885 13 H 2.135619 3.488376 4.658358 4.866719 4.028586 14 H 3.488376 2.135619 2.685750 4.028586 4.866719 15 S 2.915852 2.915849 4.022059 4.821340 4.821342 16 H 2.160437 2.814662 4.258943 4.945980 4.612277 17 H 2.814663 2.160437 3.455531 4.612277 4.945980 18 O 3.323597 3.323604 3.996255 4.547604 4.547599 19 O 3.909822 3.909815 5.162851 6.081836 6.081840 6 7 8 9 10 6 C 0.000000 7 C 2.438278 0.000000 8 C 3.784780 2.959333 0.000000 9 H 3.921804 4.664384 2.631422 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 2.631422 4.664385 5.011974 4.305572 13 H 2.685750 1.082418 4.038899 5.610791 5.925131 14 H 4.658358 4.038899 1.082418 2.416156 4.745961 15 S 4.022064 2.703689 2.703683 4.504263 5.776535 16 H 3.455531 1.082424 2.765746 4.970616 6.030490 17 H 4.258943 2.765746 1.082424 3.706248 5.566282 18 O 3.996244 3.482846 3.482860 4.480851 5.367943 19 O 5.162861 3.303871 3.303855 5.543201 7.059670 11 12 13 14 15 11 H 0.000000 12 H 2.492328 0.000000 13 H 4.745961 2.416156 0.000000 14 H 5.925130 5.610791 5.116381 0.000000 15 S 5.776538 4.504270 3.359693 3.359683 0.000000 16 H 5.566283 3.706248 1.794292 3.797205 2.595798 17 H 6.030490 4.970616 3.797206 1.794292 2.595795 18 O 5.367935 4.480834 3.989405 3.989425 1.407111 19 O 7.059676 5.543217 3.863270 3.863247 1.410411 16 17 18 19 16 H 0.000000 17 H 2.188908 0.000000 18 O 3.730518 3.730530 0.000000 19 O 2.740838 2.740827 2.637738 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334020 0.6722784 0.6380832 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9795219863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534732303004E-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= 56 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 0.000595167 0.000068258 -0.000918470 2 6 0.000595187 -0.000068307 -0.000918489 3 6 0.000257724 0.000008908 -0.000049525 4 6 0.000001125 -0.000007423 0.000482429 5 6 0.000001121 0.000007444 0.000482407 6 6 0.000257701 -0.000008917 -0.000049540 7 6 0.002214719 0.000298127 -0.003547848 8 6 0.002214782 -0.000298208 -0.003547924 9 1 0.000013020 0.000001712 0.000014599 10 1 -0.000025233 0.000001302 0.000087911 11 1 -0.000025233 -0.000001298 0.000087905 12 1 0.000013017 -0.000001712 0.000014596 13 1 0.000298194 0.000001465 -0.000529120 14 1 0.000298203 -0.000001472 -0.000529132 15 16 -0.005094250 0.000000098 0.006385738 16 1 0.000128822 -0.000023840 -0.000156769 17 1 0.000128825 0.000023835 -0.000156770 18 8 -0.001189730 -0.000000006 0.002430843 19 8 -0.000683160 0.000000035 0.000417160 ------------------------------------------------------------------- Cartesian Forces: Max 0.006385738 RMS 0.001412380 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 = 0.004631442 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.93102 # 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 0.704370 0.743678 -0.694055 2 6 0 0.704366 -0.743682 -0.694051 3 6 0 1.857532 -1.415734 -0.072738 4 6 0 2.896396 -0.728657 0.440309 5 6 0 2.896400 0.728647 0.440305 6 6 0 1.857540 1.415727 -0.072746 7 6 0 -0.306747 1.480555 -1.192992 8 6 0 -0.306754 -1.480558 -1.192984 9 1 0 1.836263 -2.505948 -0.062916 10 1 0 3.758704 -1.229653 0.878751 11 1 0 3.758711 1.229641 0.878745 12 1 0 1.836277 2.505941 -0.062930 13 1 0 -0.335727 2.559871 -1.118519 14 1 0 -0.335740 -2.559873 -1.118505 15 16 0 -1.877260 0.000001 0.477340 16 1 0 -1.130505 1.092228 -1.777712 17 1 0 -1.130509 -1.092230 -1.777708 18 8 0 -1.388696 0.000026 1.796104 19 8 0 -3.108949 -0.000008 -0.208147 --------------------------------------------------------------------- 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 2.493697 3.785177 4.220002 3.673305 8 C 2.493697 1.346953 2.437886 3.673305 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 2.135540 3.489332 4.659344 4.867339 4.028643 14 H 3.489332 2.135540 2.685727 4.028642 4.867339 15 S 2.930876 2.930873 4.031820 4.829090 4.829092 16 H 2.159297 2.812763 4.257367 4.944812 4.611697 17 H 2.812764 2.159297 3.455426 4.611697 4.944812 18 O 3.336889 3.336897 4.004365 4.553150 4.553145 19 O 3.915427 3.915421 5.166096 6.084044 6.084048 6 7 8 9 10 6 C 0.000000 7 C 2.437886 0.000000 8 C 3.785177 2.961113 0.000000 9 H 3.921745 4.664951 2.630780 0.000000 10 H 3.393790 5.307093 4.569791 2.492277 0.000000 11 H 2.134107 4.569791 5.307093 4.305480 2.459294 12 H 1.090465 2.630780 4.664951 5.011889 4.305480 13 H 2.685727 1.082271 4.041219 5.611984 5.925703 14 H 4.659344 4.041219 1.082271 2.415528 4.745840 15 S 4.031824 2.729206 2.729200 4.512418 5.782498 16 H 3.455426 1.082253 2.764001 4.968813 6.029286 17 H 4.257368 2.764001 1.082253 3.706864 5.565974 18 O 4.004355 3.506747 3.506761 4.487340 5.371161 19 O 5.166106 3.318783 3.318769 5.545804 7.061022 11 12 13 14 15 11 H 0.000000 12 H 2.492277 0.000000 13 H 4.745840 2.415528 0.000000 14 H 5.925703 5.611984 5.119745 0.000000 15 S 5.782500 4.512425 3.387628 3.387620 0.000000 16 H 5.565974 3.706865 1.794487 3.795267 2.614548 17 H 6.029286 4.968814 3.795267 1.794486 2.614546 18 O 5.371154 4.487323 4.019525 4.019545 1.406354 19 O 7.061028 5.545820 3.882334 3.882312 1.409592 16 17 18 19 16 H 0.000000 17 H 2.184459 0.000000 18 O 3.745894 3.745906 0.000000 19 O 2.751500 2.751489 2.641267 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8205883 0.6693389 0.6368631 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6707490575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594547368627E-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= 56 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 0.000639434 0.000052643 -0.000954617 2 6 0.000639452 -0.000052686 -0.000954633 3 6 0.000261029 0.000002595 -0.000089770 4 6 -0.000023581 -0.000006361 0.000495257 5 6 -0.000023584 0.000006379 0.000495237 6 6 0.000261008 -0.000002603 -0.000089780 7 6 0.001972877 0.000127521 -0.003216388 8 6 0.001972931 -0.000127591 -0.003216451 9 1 0.000014051 0.000001180 0.000007395 10 1 -0.000028759 0.000001371 0.000090636 11 1 -0.000028758 -0.000001368 0.000090631 12 1 0.000014049 -0.000001181 0.000007392 13 1 0.000249686 -0.000011413 -0.000461647 14 1 0.000249694 0.000011407 -0.000461657 15 16 -0.004462001 0.000000073 0.005735854 16 1 0.000126353 -0.000035881 -0.000163259 17 1 0.000126356 0.000035876 -0.000163261 18 8 -0.001318370 -0.000000001 0.002322831 19 8 -0.000641865 0.000000038 0.000526231 ------------------------------------------------------------------- Cartesian Forces: Max 0.005735854 RMS 0.001277935 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 = 0.004244727 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.17525 # 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 0.707589 0.743824 -0.698712 2 6 0 0.707585 -0.743829 -0.698708 3 6 0 1.858852 -1.415744 -0.073242 4 6 0 2.896201 -0.728715 0.442726 5 6 0 2.896205 0.728705 0.442722 6 6 0 1.858860 1.415736 -0.073250 7 6 0 -0.297756 1.480850 -1.207883 8 6 0 -0.297763 -1.480853 -1.207876 9 1 0 1.837145 -2.505932 -0.062696 10 1 0 3.757048 -1.229617 0.884096 11 1 0 3.757054 1.229605 0.884089 12 1 0 1.837158 2.505925 -0.062711 13 1 0 -0.322785 2.560747 -1.143206 14 1 0 -0.322798 -2.560749 -1.143193 15 16 0 -1.884799 0.000002 0.487219 16 1 0 -1.123849 1.089362 -1.786913 17 1 0 -1.123853 -1.089364 -1.786910 18 8 0 -1.393692 0.000026 1.804336 19 8 0 -3.111264 -0.000008 -0.206096 --------------------------------------------------------------------- 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 3.673091 8 C 2.493826 1.346544 2.437749 3.673091 4.219958 9 H 3.498761 2.187561 1.090455 2.129683 3.440920 10 H 3.962190 3.469939 2.134077 1.089388 2.184236 11 H 3.469939 3.962190 3.393747 2.184236 1.089388 12 H 2.187561 3.498761 3.921743 3.440920 2.129683 13 H 2.135522 3.489909 4.660133 4.868019 4.029074 14 H 3.489909 2.135522 2.686155 4.029074 4.868019 15 S 2.946215 2.946212 4.041457 4.836421 4.836423 16 H 2.158181 2.810504 4.255436 4.943430 4.611093 17 H 2.810504 2.158181 3.455389 4.611093 4.943430 18 O 3.351696 3.351703 4.013570 4.559410 4.559405 19 O 3.921683 3.921677 5.169528 6.086183 6.086187 6 7 8 9 10 6 C 0.000000 7 C 2.437750 0.000000 8 C 3.785317 2.961703 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 4.665157 5.011857 4.305425 13 H 2.686155 1.082121 4.042194 5.612845 5.926368 14 H 4.660133 4.042194 1.082121 2.415746 4.746256 15 S 4.041462 2.754086 2.754081 4.520507 5.787910 16 H 3.455390 1.082114 2.761106 4.966543 6.027861 17 H 4.255436 2.761106 1.082114 3.707707 5.565711 18 O 4.013559 3.530917 3.530932 4.494879 5.374847 19 O 5.169537 3.333519 3.333505 5.548601 7.062164 11 12 13 14 15 11 H 0.000000 12 H 2.492272 0.000000 13 H 4.746257 2.415747 0.000000 14 H 5.926368 5.612846 5.121496 0.000000 15 S 5.787913 4.520513 3.414028 3.414021 0.000000 16 H 5.565711 3.707707 1.794725 3.792014 2.633900 17 H 6.027861 4.966543 3.792014 1.794725 2.633898 18 O 5.374839 4.494862 4.048720 4.048741 1.405696 19 O 7.062170 5.548617 3.900161 3.900140 1.408866 16 17 18 19 16 H 0.000000 17 H 2.178725 0.000000 18 O 3.762517 3.762529 0.000000 19 O 2.763246 2.763235 2.644218 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079497 0.6663452 0.6356603 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3623305663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000391 0.000000 -0.000615 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648847692946E-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= 56 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 0.000666789 0.000040769 -0.000976510 2 6 0.000666805 -0.000040807 -0.000976525 3 6 0.000264618 -0.000002443 -0.000130531 4 6 -0.000049021 -0.000006087 0.000504075 5 6 -0.000049024 0.000006103 0.000504061 6 6 0.000264599 0.000002435 -0.000130538 7 6 0.001753786 0.000007993 -0.002898936 8 6 0.001753833 -0.000008053 -0.002898987 9 1 0.000015626 0.000000675 -0.000000230 10 1 -0.000032240 0.000001507 0.000092522 11 1 -0.000032240 -0.000001504 0.000092519 12 1 0.000015624 -0.000000676 -0.000000232 13 1 0.000208261 -0.000018924 -0.000400037 14 1 0.000208268 0.000018919 -0.000400045 15 16 -0.003875623 0.000000053 0.005123801 16 1 0.000121585 -0.000042996 -0.000163858 17 1 0.000121588 0.000042992 -0.000163860 18 8 -0.001419058 0.000000004 0.002210626 19 8 -0.000604176 0.000000040 0.000612686 ------------------------------------------------------------------- Cartesian Forces: Max 0.005123801 RMS 0.001153756 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 = 0.003854121 at pt 47 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.41949 # 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 0.711233 0.743933 -0.703924 2 6 0 0.711229 -0.743938 -0.703920 3 6 0 1.860312 -1.415782 -0.074018 4 6 0 2.895860 -0.728768 0.445428 5 6 0 2.895864 0.728758 0.445424 6 6 0 1.860319 1.415775 -0.074026 7 6 0 -0.288964 1.480672 -1.222642 8 6 0 -0.288971 -1.480675 -1.222635 9 1 0 1.838228 -2.505944 -0.062942 10 1 0 3.755046 -1.229576 0.890093 11 1 0 3.755052 1.229564 0.890086 12 1 0 1.838241 2.505937 -0.062956 13 1 0 -0.310880 2.560979 -1.166755 14 1 0 -0.310892 -2.560982 -1.166742 15 16 0 -1.891988 0.000002 0.496925 16 1 0 -1.116736 1.086018 -1.796897 17 1 0 -1.116740 -1.086020 -1.796893 18 8 0 -1.399543 0.000026 1.812947 19 8 0 -3.113662 -0.000008 -0.203531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487871 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 1.346197 2.493662 3.785257 4.219856 3.673003 8 C 2.493662 1.346197 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 2.135553 3.490186 4.660770 4.868753 4.029810 14 H 3.490186 2.135553 2.686942 4.029809 4.868752 15 S 2.961795 2.961793 4.050948 4.843268 4.843270 16 H 2.157101 2.807987 4.253249 4.941902 4.610488 17 H 2.807988 2.157101 3.455413 4.610488 4.941902 18 O 3.367999 3.368006 4.023904 4.566371 4.566366 19 O 3.928570 3.928564 5.173163 6.088235 6.088239 6 7 8 9 10 6 C 0.000000 7 C 2.437817 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 5.306892 4.305403 2.459140 12 H 1.090442 2.630787 4.665078 5.011881 4.305403 13 H 2.686942 1.081973 4.042100 5.613446 5.927114 14 H 4.660770 4.042100 1.081973 2.416634 4.747111 15 S 4.050952 2.778305 2.778301 4.528545 5.792705 16 H 3.455414 1.082001 2.757333 4.963930 6.026288 17 H 4.253250 2.757333 1.082002 3.708720 5.565501 18 O 4.023893 3.555348 3.555363 4.503555 5.378975 19 O 5.173172 3.348122 3.348108 5.551639 7.063073 11 12 13 14 15 11 H 0.000000 12 H 2.492305 0.000000 13 H 4.747111 2.416634 0.000000 14 H 5.927114 5.613446 5.121960 0.000000 15 S 5.792708 4.528552 3.438944 3.438937 0.000000 16 H 5.565501 3.708720 1.794991 3.787754 2.653689 17 H 6.026288 4.963930 3.787755 1.794991 2.653687 18 O 5.378968 4.503537 4.077045 4.077066 1.405140 19 O 7.063079 5.551654 3.916892 3.916871 1.408235 16 17 18 19 16 H 0.000000 17 H 2.172038 0.000000 18 O 3.780256 3.780267 0.000000 19 O 2.775965 2.775954 2.646581 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954624 0.6633115 0.6344702 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0539835193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698134549174E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.47D-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= 56 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 0.000678103 0.000031766 -0.000983623 2 6 0.000678119 -0.000031799 -0.000983636 3 6 0.000267763 -0.000005426 -0.000169607 4 6 -0.000073718 -0.000006315 0.000507926 5 6 -0.000073721 0.000006329 0.000507914 6 6 0.000267747 0.000005419 -0.000169612 7 6 0.001559260 -0.000067141 -0.002601653 8 6 0.001559300 0.000067088 -0.002601694 9 1 0.000017550 0.000000280 -0.000007875 10 1 -0.000035512 0.000001669 0.000093354 11 1 -0.000035511 -0.000001666 0.000093351 12 1 0.000017548 -0.000000281 -0.000007876 13 1 0.000174102 -0.000022284 -0.000345167 14 1 0.000174107 0.000022279 -0.000345173 15 16 -0.003344914 0.000000038 0.004561108 16 1 0.000115221 -0.000045596 -0.000160002 17 1 0.000115223 0.000045592 -0.000160004 18 8 -0.001491566 0.000000007 0.002096200 19 8 -0.000569101 0.000000040 0.000676070 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561108 RMS 0.001041155 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 = 0.003483123 at pt 47 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66373 # 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 0.715257 0.744012 -0.709665 2 6 0 0.715254 -0.744018 -0.709662 3 6 0 1.861919 -1.415844 -0.075099 4 6 0 2.895358 -0.728815 0.448414 5 6 0 2.895362 0.728805 0.448410 6 6 0 1.861926 1.415837 -0.075107 7 6 0 -0.280361 1.480153 -1.237202 8 6 0 -0.280368 -1.480157 -1.237195 9 1 0 1.839554 -2.505981 -0.063735 10 1 0 3.752678 -1.229532 0.896738 11 1 0 3.752684 1.229520 0.896731 12 1 0 1.839566 2.505974 -0.063749 13 1 0 -0.299881 2.560737 -1.189119 14 1 0 -0.299893 -2.560741 -1.189106 15 16 0 -1.898801 0.000002 0.506426 16 1 0 -1.109278 1.082390 -1.807478 17 1 0 -1.109282 -1.082393 -1.807475 18 8 0 -1.406243 0.000026 1.821918 19 8 0 -3.116142 -0.000008 -0.200474 --------------------------------------------------------------------- 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 1.346874 0.000000 5 C 2.468648 2.874579 2.437537 1.457620 0.000000 6 C 1.472705 2.526359 2.831681 2.437537 1.346874 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 3.470186 3.962491 3.393729 2.184279 1.089362 12 H 2.187644 3.499104 3.921898 3.441055 2.129633 13 H 2.135620 3.490241 4.661290 4.869520 4.030763 14 H 3.490242 2.135620 2.687979 4.030763 4.869519 15 S 2.977538 2.977536 4.060272 4.849588 4.849590 16 H 2.156066 2.805331 4.250921 4.940306 4.609901 17 H 2.805332 2.156066 3.455481 4.609901 4.940306 18 O 3.385734 3.385741 4.035374 4.574002 4.573997 19 O 3.936046 3.936040 5.177007 6.090184 6.090188 6 7 8 9 10 6 C 0.000000 7 C 2.438031 0.000000 8 C 3.785056 2.960310 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 2.687979 1.081830 4.041227 5.613850 5.927915 14 H 4.661290 4.041227 1.081830 2.417993 4.748283 15 S 4.060276 2.801863 2.801859 4.536555 5.796836 16 H 3.455481 1.081912 2.752992 4.961115 6.024648 17 H 4.250921 2.752992 1.081912 3.709834 5.565345 18 O 4.035363 3.580028 3.580043 4.513419 5.383515 19 O 5.177016 3.362638 3.362625 5.554954 7.063730 11 12 13 14 15 11 H 0.000000 12 H 2.492363 0.000000 13 H 4.748283 2.417994 0.000000 14 H 5.927915 5.613850 5.121478 0.000000 15 S 5.796839 4.536561 3.462483 3.462476 0.000000 16 H 5.565345 3.709834 1.795272 3.782842 2.673774 17 H 6.024648 4.961115 3.782842 1.795272 2.673772 18 O 5.383508 4.513402 4.104586 4.104607 1.404682 19 O 7.063736 5.554969 3.932703 3.932684 1.407702 16 17 18 19 16 H 0.000000 17 H 2.164783 0.000000 18 O 3.798976 3.798988 0.000000 19 O 2.789543 2.789533 2.648362 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831047 0.6602521 0.6332879 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7454756485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742915830710E-02 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 56 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 0.000675488 0.000024920 -0.000976695 2 6 0.000675501 -0.000024949 -0.000976706 3 6 0.000269761 -0.000006249 -0.000204551 4 6 -0.000096305 -0.000006873 0.000505935 5 6 -0.000096309 0.000006885 0.000505927 6 6 0.000269746 0.000006242 -0.000204555 7 6 0.001389099 -0.000106991 -0.002328551 8 6 0.001389134 0.000106945 -0.002328584 9 1 0.000019576 0.000000039 -0.000015048 10 1 -0.000038401 0.000001830 0.000092980 11 1 -0.000038401 -0.000001828 0.000092978 12 1 0.000019574 -0.000000040 -0.000015049 13 1 0.000146667 -0.000022700 -0.000297236 14 1 0.000146672 0.000022696 -0.000297240 15 16 -0.002875117 0.000000024 0.004054538 16 1 0.000107908 -0.000044582 -0.000153130 17 1 0.000107910 0.000044579 -0.000153132 18 8 -0.001536992 0.000000010 0.001981062 19 8 -0.000535511 0.000000041 0.000717057 ------------------------------------------------------------------- Cartesian Forces: Max 0.004054538 RMS 0.000940493 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 = 0.003156824 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.90798 # 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 0.719610 0.744071 -0.715895 2 6 0 0.719607 -0.744076 -0.715891 3 6 0 1.863674 -1.415921 -0.076503 4 6 0 2.894683 -0.728857 0.451667 5 6 0 2.894687 0.728848 0.451663 6 6 0 1.863681 1.415913 -0.076511 7 6 0 -0.271931 1.479420 -1.251511 8 6 0 -0.271937 -1.479424 -1.251504 9 1 0 1.841153 -2.506038 -0.065127 10 1 0 3.749936 -1.229488 0.903996 11 1 0 3.749943 1.229476 0.903989 12 1 0 1.841166 2.506031 -0.065141 13 1 0 -0.289636 2.560182 -1.210293 14 1 0 -0.289647 -2.560185 -1.210281 15 16 0 -1.905230 0.000002 0.515705 16 1 0 -1.101576 1.078673 -1.818493 17 1 0 -1.101580 -1.078676 -1.818489 18 8 0 -1.413761 0.000026 1.831218 19 8 0 -3.118694 -0.000008 -0.196964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488147 0.000000 3 C 2.526513 1.472781 0.000000 4 C 2.874659 2.468680 1.346848 0.000000 5 C 2.468680 2.874658 2.437618 1.457705 0.000000 6 C 1.472781 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 4.219567 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 2.135712 3.490147 4.661718 4.870295 4.031847 14 H 3.490147 2.135712 2.689161 4.031847 4.870295 15 S 2.993370 2.993368 4.069421 4.855359 4.855361 16 H 2.155087 2.802651 4.248557 4.938713 4.609350 17 H 2.802651 2.155087 3.455573 4.609350 4.938713 18 O 3.404800 3.404807 4.047948 4.582262 4.582257 19 O 3.944049 3.944043 5.181053 6.092015 6.092019 6 7 8 9 10 6 C 0.000000 7 C 2.438339 0.000000 8 C 3.784766 2.958844 0.000000 9 H 3.922033 4.664387 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 2.631840 4.664387 5.012069 4.305430 13 H 2.689161 1.081692 4.039855 5.614112 5.928739 14 H 4.661718 4.039855 1.081692 2.419632 4.749648 15 S 4.069425 2.824783 2.824779 4.544556 5.800287 16 H 3.455573 1.081841 2.748388 4.958236 6.023016 17 H 4.248557 2.748388 1.081841 3.710973 5.565239 18 O 4.047937 3.604942 3.604957 4.524483 5.388433 19 O 5.181062 3.377105 3.377092 5.558566 7.064122 11 12 13 14 15 11 H 0.000000 12 H 2.492435 0.000000 13 H 4.749648 2.419632 0.000000 14 H 5.928739 5.614112 5.120367 0.000000 15 S 5.800289 4.544563 3.484786 3.484780 0.000000 16 H 5.565239 3.710974 1.795557 3.777623 2.694043 17 H 6.023016 4.958236 3.777624 1.795557 2.694042 18 O 5.388426 4.524466 4.131446 4.131468 1.404321 19 O 7.064127 5.558581 3.947781 3.947762 1.407264 16 17 18 19 16 H 0.000000 17 H 2.157348 0.000000 18 O 3.818551 3.818563 0.000000 19 O 2.803867 2.803858 2.649589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708604 0.6571802 0.6321088 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4366830188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000348 0.000000 -0.000573 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783677793157E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 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 0.000661736 0.000019687 -0.000957348 2 6 0.000661747 -0.000019714 -0.000957355 3 6 0.000270009 -0.000005277 -0.000233202 4 6 -0.000115633 -0.000007651 0.000497559 5 6 -0.000115637 0.000007662 0.000497553 6 6 0.000269996 0.000005271 -0.000233204 7 6 0.001241721 -0.000121409 -0.002081771 8 6 0.001241751 0.000121368 -0.002081798 9 1 0.000021459 -0.000000034 -0.000021278 10 1 -0.000040751 0.000001980 0.000091344 11 1 -0.000040751 -0.000001978 0.000091343 12 1 0.000021457 0.000000033 -0.000021279 13 1 0.000124987 -0.000021242 -0.000255993 14 1 0.000124991 0.000021238 -0.000255997 15 16 -0.002467663 0.000000013 0.003606771 16 1 0.000100213 -0.000041101 -0.000144516 17 1 0.000100215 0.000041098 -0.000144517 18 8 -0.001557463 0.000000013 0.001866479 19 8 -0.000502383 0.000000042 0.000737208 ------------------------------------------------------------------- Cartesian Forces: Max 0.003606771 RMS 0.000851427 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 = 0.002901379 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 4.15223 # 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 0.724237 0.744114 -0.722556 2 6 0 0.724234 -0.744119 -0.722552 3 6 0 1.865572 -1.416005 -0.078228 4 6 0 2.893838 -0.728895 0.455159 5 6 0 2.893841 0.728886 0.455154 6 6 0 1.865579 1.415997 -0.078236 7 6 0 -0.263653 1.478581 -1.265534 8 6 0 -0.263659 -1.478585 -1.265527 9 1 0 1.843039 -2.506109 -0.067130 10 1 0 3.746833 -1.229444 0.911801 11 1 0 3.746840 1.229433 0.911794 12 1 0 1.843052 2.506101 -0.067145 13 1 0 -0.279990 2.559447 -1.230310 14 1 0 -0.280001 -2.559451 -1.230299 15 16 0 -1.911283 0.000002 0.524759 16 1 0 -1.093712 1.075030 -1.829804 17 1 0 -1.093715 -1.075033 -1.829801 18 8 0 -1.422046 0.000026 1.840814 19 8 0 -3.121305 -0.000007 -0.193054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488233 0.000000 3 C 2.526641 1.472833 0.000000 4 C 2.874706 2.468687 1.346830 0.000000 5 C 2.468687 2.874705 2.437702 1.457781 0.000000 6 C 1.472833 2.526641 2.832003 2.437702 1.346830 7 C 1.345435 2.492217 3.784431 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 2.135819 3.489962 4.662075 4.871056 4.032983 14 H 3.489962 2.135819 2.690393 4.032983 4.871056 15 S 3.009230 3.009228 4.078394 4.860589 4.860590 16 H 2.154169 2.800042 4.246249 4.937181 4.608843 17 H 2.800043 2.154169 3.455669 4.608843 4.937180 18 O 3.425064 3.425072 4.061563 4.591102 4.591097 19 O 3.952504 3.952498 5.185284 6.093718 6.093722 6 7 8 9 10 6 C 0.000000 7 C 2.438692 0.000000 8 C 3.784431 2.957166 0.000000 9 H 3.922187 4.663912 2.632516 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 2.632516 4.663912 5.012210 4.305464 13 H 2.690393 1.081563 4.038218 5.614276 5.929557 14 H 4.662075 4.038218 1.081563 2.421385 4.751095 15 S 4.078398 2.847109 2.847105 4.552566 5.803070 16 H 3.455669 1.081782 2.743783 4.955409 6.021451 17 H 4.246249 2.743783 1.081782 3.712077 5.565172 18 O 4.061552 3.630069 3.630084 4.536711 5.393698 19 O 5.185293 3.391550 3.391538 5.562474 7.064244 11 12 13 14 15 11 H 0.000000 12 H 2.492511 0.000000 13 H 4.751095 2.421385 0.000000 14 H 5.929557 5.614276 5.118897 0.000000 15 S 5.803073 4.552573 3.506015 3.506010 0.000000 16 H 5.565172 3.712077 1.795837 3.772397 2.714420 17 H 6.021451 4.955409 3.772397 1.795837 2.714419 18 O 5.393691 4.536693 4.157732 4.157754 1.404050 19 O 7.064250 5.562488 3.962294 3.962276 1.406914 16 17 18 19 16 H 0.000000 17 H 2.150063 0.000000 18 O 3.838864 3.838876 0.000000 19 O 2.818828 2.818819 2.650302 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587205 0.6541069 0.6309287 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1276221687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000336 0.000000 -0.000556 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820868334876E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-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= 56 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 0.000639778 0.000015673 -0.000927675 2 6 0.000639788 -0.000015697 -0.000927682 3 6 0.000268079 -0.000003097 -0.000254099 4 6 -0.000130873 -0.000008562 0.000482739 5 6 -0.000130877 0.000008572 0.000482735 6 6 0.000268066 0.000003091 -0.000254101 7 6 0.001114791 -0.000119508 -0.001861885 8 6 0.001114817 0.000119472 -0.001861907 9 1 0.000022990 0.000000048 -0.000026217 10 1 -0.000042436 0.000002111 0.000088491 11 1 -0.000042436 -0.000002109 0.000088490 12 1 0.000022988 -0.000000048 -0.000026217 13 1 0.000107949 -0.000018784 -0.000220928 14 1 0.000107953 0.000018781 -0.000220931 15 16 -0.002120978 0.000000003 0.003217191 16 1 0.000092590 -0.000036263 -0.000135174 17 1 0.000092591 0.000036259 -0.000135175 18 8 -0.001555829 0.000000015 0.001753612 19 8 -0.000468951 0.000000041 0.000738734 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217191 RMS 0.000773135 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 = 0.002746027 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.39649 # 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 0.729087 0.744145 -0.729584 2 6 0 0.729084 -0.744151 -0.729581 3 6 0 1.867600 -1.416090 -0.080255 4 6 0 2.892830 -0.728929 0.458846 5 6 0 2.892834 0.728920 0.458842 6 6 0 1.867607 1.416082 -0.080264 7 6 0 -0.255506 1.477718 -1.279256 8 6 0 -0.255512 -1.477722 -1.279250 9 1 0 1.845204 -2.506187 -0.069716 10 1 0 3.743397 -1.229403 0.920064 11 1 0 3.743403 1.229392 0.920056 12 1 0 1.845217 2.506180 -0.069730 13 1 0 -0.270807 2.558636 -1.249238 14 1 0 -0.270818 -2.558640 -1.249226 15 16 0 -1.916986 0.000002 0.533600 16 1 0 -1.085741 1.071582 -1.841315 17 1 0 -1.085744 -1.071586 -1.841312 18 8 0 -1.431033 0.000026 1.850668 19 8 0 -3.123954 -0.000007 -0.188814 --------------------------------------------------------------------- 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 2.135932 3.489732 4.662376 4.871780 4.034108 14 H 3.489732 2.135932 2.691606 4.034108 4.871780 15 S 3.025076 3.025074 4.087202 4.865311 4.865313 16 H 2.153314 2.797576 4.244062 4.935748 4.608383 17 H 2.797576 2.153314 3.455755 4.608383 4.935748 18 O 3.446380 3.446388 4.076129 4.600471 4.600466 19 O 3.961328 3.961323 5.189671 6.095284 6.095287 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 5.306292 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 2.691607 1.081443 4.036499 5.614376 5.930342 14 H 4.662376 4.036499 1.081443 2.423128 4.752538 15 S 4.087205 2.868903 2.868900 4.560597 5.805232 16 H 3.455755 1.081733 2.739371 4.952720 6.019993 17 H 4.244062 2.739371 1.081733 3.713098 5.565133 18 O 4.076117 3.655388 3.655403 4.550023 5.399282 19 O 5.189679 3.405984 3.405973 5.566656 7.064102 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 4.752538 2.423128 0.000000 14 H 5.930341 5.614376 5.117277 0.000000 15 S 5.805235 4.560603 3.526333 3.526327 0.000000 16 H 5.565133 3.713098 1.796107 3.767384 2.734862 17 H 6.019993 4.952720 3.767385 1.796107 2.734861 18 O 5.399275 4.550005 4.183542 4.183565 1.403859 19 O 7.064107 5.566670 3.976380 3.976363 1.406647 16 17 18 19 16 H 0.000000 17 H 2.143168 0.000000 18 O 3.859818 3.859830 0.000000 19 O 2.834321 2.834312 2.650560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7466833 0.6510407 0.6297441 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8184359701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854888331793E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-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= 56 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 0.000612272 0.000012598 -0.000889935 2 6 0.000612280 -0.000012619 -0.000889940 3 6 0.000263734 -0.000000319 -0.000266715 4 6 -0.000141545 -0.000009501 0.000461942 5 6 -0.000141550 0.000009510 0.000461940 6 6 0.000263723 0.000000313 -0.000266715 7 6 0.001005723 -0.000108659 -0.001668195 8 6 0.001005746 0.000108626 -0.001668213 9 1 0.000024030 0.000000249 -0.000029684 10 1 -0.000043382 0.000002220 0.000084560 11 1 -0.000043382 -0.000002218 0.000084559 12 1 0.000024029 -0.000000250 -0.000029684 13 1 0.000094505 -0.000015969 -0.000191399 14 1 0.000094508 0.000015966 -0.000191402 15 16 -0.001831216 -0.000000004 0.002882677 16 1 0.000085365 -0.000030978 -0.000125828 17 1 0.000085366 0.000030975 -0.000125829 18 8 -0.001535386 0.000000017 0.001643588 19 8 -0.000434820 0.000000041 0.000724270 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882677 RMS 0.000704513 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 = 0.002712875 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.64076 # 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 0.734113 0.744169 -0.736912 2 6 0 0.734110 -0.744175 -0.736908 3 6 0 1.869741 -1.416170 -0.082551 4 6 0 2.891679 -0.728959 0.462679 5 6 0 2.891683 0.728949 0.462674 6 6 0 1.869748 1.416162 -0.082559 7 6 0 -0.247468 1.476887 -1.292680 8 6 0 -0.247473 -1.476892 -1.292674 9 1 0 1.847624 -2.506267 -0.072816 10 1 0 3.739669 -1.229366 0.928677 11 1 0 3.739676 1.229355 0.928670 12 1 0 1.847637 2.506260 -0.072831 13 1 0 -0.261973 2.557822 -1.267168 14 1 0 -0.261984 -2.557826 -1.267157 15 16 0 -1.922377 0.000002 0.542253 16 1 0 -1.077697 1.068404 -1.852960 17 1 0 -1.077701 -1.068407 -1.852957 18 8 0 -1.440646 0.000026 1.860742 19 8 0 -3.126616 -0.000007 -0.184322 --------------------------------------------------------------------- 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 2.832332 2.437862 1.346808 7 C 1.345086 2.491083 3.783750 4.219157 3.673547 8 C 2.491083 1.345085 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 2.136047 3.489490 4.662631 4.872455 4.035180 14 H 3.489490 2.136047 2.692753 4.035180 4.872455 15 S 3.040886 3.040884 4.095862 4.869585 4.869586 16 H 2.152522 2.795292 4.242034 4.934435 4.607969 17 H 2.795293 2.152522 3.455820 4.607969 4.934435 18 O 3.468592 3.468600 4.091535 4.610319 4.610314 19 O 3.970438 3.970433 5.194175 6.096708 6.096712 6 7 8 9 10 6 C 0.000000 7 C 2.439402 0.000000 8 C 3.783750 2.953779 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 2.692754 1.081333 4.034820 5.614435 5.931077 14 H 4.662631 4.034820 1.081333 2.424779 4.753916 15 S 4.095866 2.890241 2.890238 4.568655 5.806844 16 H 3.455820 1.081690 2.735273 4.950222 6.018661 17 H 4.242034 2.735274 1.081690 3.714010 5.565110 18 O 4.091524 3.680879 3.680894 4.564305 5.405165 19 O 5.194183 3.420404 3.420394 5.571072 7.063707 11 12 13 14 15 11 H 0.000000 12 H 2.492649 0.000000 13 H 4.753916 2.424779 0.000000 14 H 5.931077 5.614435 5.115648 0.000000 15 S 5.806847 4.568661 3.545898 3.545893 0.000000 16 H 5.565111 3.714010 1.796364 3.762725 2.755361 17 H 6.018661 4.950222 3.762725 1.796364 2.755360 18 O 5.405158 4.564287 4.208968 4.208991 1.403737 19 O 7.063713 5.571085 3.990140 3.990124 1.406450 16 17 18 19 16 H 0.000000 17 H 2.136811 0.000000 18 O 3.881334 3.881346 0.000000 19 O 2.850249 2.850241 2.650431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347521 0.6479869 0.6285518 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5093423598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886089179994E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 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 0.000581375 0.000010268 -0.000846353 2 6 0.000581382 -0.000010287 -0.000846358 3 6 0.000256977 0.000002554 -0.000271385 4 6 -0.000147571 -0.000010378 0.000436089 5 6 -0.000147575 0.000010386 0.000436087 6 6 0.000256966 -0.000002560 -0.000271384 7 6 0.000912026 -0.000094123 -0.001499054 8 6 0.000912047 0.000094094 -0.001499070 9 1 0.000024518 0.000000520 -0.000031682 10 1 -0.000043568 0.000002303 0.000079756 11 1 -0.000043568 -0.000002302 0.000079755 12 1 0.000024517 -0.000000520 -0.000031682 13 1 0.000083781 -0.000013219 -0.000166712 14 1 0.000083783 0.000013217 -0.000166714 15 16 -0.001592988 -0.000000010 0.002598379 16 1 0.000078749 -0.000025871 -0.000116931 17 1 0.000078750 0.000025868 -0.000116932 18 8 -0.001499675 0.000000019 0.001537465 19 8 -0.000399928 0.000000041 0.000696723 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598379 RMS 0.000644358 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 = 0.002804576 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.88504 # 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 0.739274 0.744187 -0.744471 2 6 0 0.739271 -0.744193 -0.744467 3 6 0 1.871977 -1.416242 -0.085070 4 6 0 2.890410 -0.728985 0.466601 5 6 0 2.890414 0.728975 0.466596 6 6 0 1.871984 1.416235 -0.085079 7 6 0 -0.239514 1.476120 -1.305827 8 6 0 -0.239520 -1.476125 -1.305821 9 1 0 1.850262 -2.506346 -0.076342 10 1 0 3.735703 -1.229333 0.937526 11 1 0 3.735709 1.229323 0.937519 12 1 0 1.850274 2.506338 -0.076357 13 1 0 -0.253395 2.557046 -1.284213 14 1 0 -0.253405 -2.557051 -1.284202 15 16 0 -1.927509 0.000002 0.550756 16 1 0 -1.069594 1.065524 -1.864709 17 1 0 -1.069597 -1.065528 -1.864706 18 8 0 -1.450806 0.000026 1.871004 19 8 0 -3.129262 -0.000007 -0.179659 --------------------------------------------------------------------- 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 2.136158 3.489254 4.662850 4.873075 4.036175 14 H 3.489254 2.136158 2.693810 4.036175 4.873075 15 S 3.056658 3.056656 4.104402 4.873484 4.873486 16 H 2.151789 2.793208 4.240180 4.933245 4.607593 17 H 2.793209 2.151789 3.455860 4.607593 4.933245 18 O 3.491552 3.491559 4.107667 4.620602 4.620596 19 O 3.979750 3.979745 5.198756 6.097992 6.097996 6 7 8 9 10 6 C 0.000000 7 C 2.439721 0.000000 8 C 3.783438 2.952244 0.000000 9 H 3.922650 4.662492 2.634419 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 2.634419 4.662492 5.012684 4.305583 13 H 2.693810 1.081232 4.033253 5.614469 5.931754 14 H 4.662850 4.033253 1.081232 2.426296 4.755196 15 S 4.104406 2.911211 2.911208 4.576744 5.807997 16 H 3.455860 1.081652 2.731549 4.947936 6.017456 17 H 4.240180 2.731549 1.081652 3.714806 5.565093 18 O 4.107656 3.706525 3.706541 4.579422 5.411338 19 O 5.198764 3.434799 3.434789 5.575668 7.063080 11 12 13 14 15 11 H 0.000000 12 H 2.492705 0.000000 13 H 4.755197 2.426296 0.000000 14 H 5.931754 5.614469 5.114097 0.000000 15 S 5.807999 4.576750 3.564863 3.564858 0.000000 16 H 5.565093 3.714806 1.796607 3.758484 2.775937 17 H 6.017456 4.947936 3.758484 1.796607 2.775937 18 O 5.411331 4.579404 4.234092 4.234115 1.403673 19 O 7.063085 5.575681 4.003645 4.003629 1.406313 16 17 18 19 16 H 0.000000 17 H 2.131052 0.000000 18 O 3.903352 3.903364 0.000000 19 O 2.866528 2.866521 2.649987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229323 0.6449478 0.6273492 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2005711104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000316 0.000000 -0.000513 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914775364748E-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=2.52D-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= 56 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 0.000548763 0.000008531 -0.000798995 2 6 0.000548770 -0.000008549 -0.000798999 3 6 0.000248002 0.000005180 -0.000269138 4 6 -0.000149199 -0.000011099 0.000406402 5 6 -0.000149203 0.000011106 0.000406400 6 6 0.000247992 -0.000005185 -0.000269136 7 6 0.000831442 -0.000079164 -0.001352193 8 6 0.000831461 0.000079138 -0.001352207 9 1 0.000024464 0.000000809 -0.000032357 10 1 -0.000043030 0.000002358 0.000074321 11 1 -0.000043030 -0.000002357 0.000074321 12 1 0.000024462 -0.000000810 -0.000032357 13 1 0.000075106 -0.000010765 -0.000146169 14 1 0.000075108 0.000010763 -0.000146171 15 16 -0.001399963 -0.000000018 0.002358429 16 1 0.000072838 -0.000021292 -0.000108729 17 1 0.000072839 0.000021289 -0.000108730 18 8 -0.001452288 0.000000022 0.001436212 19 8 -0.000364533 0.000000042 0.000659095 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358429 RMS 0.000591504 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 = 0.002996654 at pt 72 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.12932 # 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 0.744537 0.744201 -0.752197 2 6 0 0.744534 -0.744207 -0.752193 3 6 0 1.874287 -1.416307 -0.087764 4 6 0 2.889051 -0.729008 0.470556 5 6 0 2.889055 0.728998 0.470552 6 6 0 1.874294 1.416299 -0.087772 7 6 0 -0.231622 1.475430 -1.318724 8 6 0 -0.231627 -1.475435 -1.318718 9 1 0 1.853073 -2.506419 -0.080189 10 1 0 3.731557 -1.229305 0.946496 11 1 0 3.731563 1.229294 0.946489 12 1 0 1.853085 2.506411 -0.080204 13 1 0 -0.244999 2.556332 -1.300491 14 1 0 -0.245009 -2.556337 -1.300480 15 16 0 -1.932437 0.000002 0.559150 16 1 0 -1.061428 1.062944 -1.876554 17 1 0 -1.061431 -1.062948 -1.876551 18 8 0 -1.461437 0.000026 1.881422 19 8 0 -3.131864 -0.000006 -0.174906 --------------------------------------------------------------------- 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 2.490105 3.783154 4.218965 3.673866 8 C 2.490105 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 2.136265 3.489035 4.663040 4.873637 4.037083 14 H 3.489035 2.136265 2.694766 4.037083 4.873637 15 S 3.072402 3.072401 4.112855 4.877095 4.877097 16 H 2.151112 2.791322 4.238499 4.932170 4.607248 17 H 2.791322 2.151112 3.455873 4.607248 4.932170 18 O 3.515120 3.515128 4.124409 4.631283 4.631278 19 O 3.989185 3.989181 5.203369 6.099139 6.099142 6 7 8 9 10 6 C 0.000000 7 C 2.440004 0.000000 8 C 3.783154 2.950864 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 4.571500 5.305996 4.305618 2.458598 12 H 1.090345 2.634930 4.662085 5.012830 4.305618 13 H 2.694766 1.081139 4.031830 5.614489 5.932369 14 H 4.663040 4.031830 1.081139 2.427663 4.756364 15 S 4.112859 2.931906 2.931903 4.584865 5.808792 16 H 3.455873 1.081617 2.728207 4.945866 6.016371 17 H 4.238499 2.728207 1.081617 3.715488 5.565070 18 O 4.124397 3.732318 3.732334 4.595232 5.417797 19 O 5.203377 3.449150 3.449140 5.580383 7.062243 11 12 13 14 15 11 H 0.000000 12 H 2.492751 0.000000 13 H 4.756364 2.427663 0.000000 14 H 5.932369 5.614489 5.112669 0.000000 15 S 5.808794 4.584871 3.583370 3.583366 0.000000 16 H 5.565070 3.715488 1.796834 3.754676 2.796633 17 H 6.016371 4.945866 3.754676 1.796834 2.796632 18 O 5.417790 4.595214 4.258990 4.259014 1.403654 19 O 7.062248 5.580396 4.016939 4.016924 1.406223 16 17 18 19 16 H 0.000000 17 H 2.125892 0.000000 18 O 3.925835 3.925848 0.000000 19 O 2.883084 2.883077 2.649305 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112291 0.6419231 0.6261336 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8923146589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000314 0.000000 -0.000502 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941210582846E-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= 56 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 0.000515680 0.000007271 -0.000749722 2 6 0.000515686 -0.000007287 -0.000749727 3 6 0.000237182 0.000007366 -0.000261398 4 6 -0.000146944 -0.000011591 0.000374238 5 6 -0.000146948 0.000011598 0.000374238 6 6 0.000237172 -0.000007371 -0.000261395 7 6 0.000761996 -0.000065496 -0.001225039 8 6 0.000762012 0.000065472 -0.001225050 9 1 0.000023927 0.000001074 -0.000031943 10 1 -0.000041853 0.000002381 0.000068511 11 1 -0.000041853 -0.000002380 0.000068511 12 1 0.000023926 -0.000001074 -0.000031943 13 1 0.000067988 -0.000008696 -0.000129106 14 1 0.000067990 0.000008694 -0.000129108 15 16 -0.001245403 -0.000000022 0.002156543 16 1 0.000067647 -0.000017378 -0.000101315 17 1 0.000067648 0.000017376 -0.000101316 18 8 -0.001396738 0.000000023 0.001340643 19 8 -0.000329115 0.000000041 0.000614378 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156543 RMS 0.000544914 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 = 0.003247857 at pt 72 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.37361 # 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 0.749874 0.744212 -0.760033 2 6 0 0.749871 -0.744218 -0.760030 3 6 0 1.876650 -1.416362 -0.090583 4 6 0 2.887634 -0.729027 0.474492 5 6 0 2.887638 0.729018 0.474488 6 6 0 1.876656 1.416354 -0.090591 7 6 0 -0.223768 1.474819 -1.331407 8 6 0 -0.223773 -1.474824 -1.331401 9 1 0 1.856008 -2.506485 -0.084253 10 1 0 3.727291 -1.229279 0.955480 11 1 0 3.727297 1.229269 0.955472 12 1 0 1.856020 2.506478 -0.084268 13 1 0 -0.236727 2.555687 -1.316122 14 1 0 -0.236736 -2.555692 -1.316111 15 16 0 -1.937221 0.000002 0.567480 16 1 0 -1.053185 1.060644 -1.888500 17 1 0 -1.053188 -1.060649 -1.888498 18 8 0 -1.472468 0.000027 1.891976 19 8 0 -3.134396 -0.000006 -0.170141 --------------------------------------------------------------------- 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 2.136366 3.488838 4.663205 4.874144 4.037902 14 H 3.488838 2.136366 2.695624 4.037902 4.874144 15 S 3.088141 3.088139 4.121255 4.880507 4.880509 16 H 2.150486 2.789621 4.236980 4.931198 4.606926 17 H 2.789621 2.150486 3.455861 4.606926 4.931198 18 O 3.539176 3.539184 4.141653 4.642335 4.642329 19 O 3.998673 3.998668 5.207972 6.100153 6.100156 6 7 8 9 10 6 C 0.000000 7 C 2.440251 0.000000 8 C 3.782899 2.949643 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 2.695625 1.081054 4.030561 5.614502 5.932923 14 H 4.663205 4.030561 1.081054 2.428883 4.757416 15 S 4.121258 2.952419 2.952417 4.593018 5.809335 16 H 3.455861 1.081585 2.725231 4.943999 6.015390 17 H 4.236980 2.725231 1.081585 3.716068 5.565035 18 O 4.141641 3.758253 3.758269 4.611598 5.424547 19 O 5.207979 3.463438 3.463429 5.585154 7.061224 11 12 13 14 15 11 H 0.000000 12 H 2.492789 0.000000 13 H 4.757416 2.428883 0.000000 14 H 5.932923 5.614502 5.111380 0.000000 15 S 5.809337 4.593024 3.601550 3.601546 0.000000 16 H 5.565035 3.716068 1.797046 3.751281 2.817503 17 H 6.015390 4.943999 3.751281 1.797046 2.817502 18 O 5.424540 4.611580 4.283730 4.283754 1.403668 19 O 7.061229 5.585166 4.030053 4.030038 1.406169 16 17 18 19 16 H 0.000000 17 H 2.121293 0.000000 18 O 3.948760 3.948773 0.000000 19 O 2.899858 2.899852 2.648458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996474 0.6389110 0.6249021 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5847064345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965625483525E-02 A.U. after 11 cycles NFock= 10 Conv=0.63D-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= 56 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 0.000483045 0.000006388 -0.000700151 2 6 0.000483052 -0.000006403 -0.000700157 3 6 0.000225021 0.000009044 -0.000249746 4 6 -0.000141505 -0.000011828 0.000340952 5 6 -0.000141509 0.000011832 0.000340953 6 6 0.000225012 -0.000009049 -0.000249744 7 6 0.000701990 -0.000053796 -0.001114970 8 6 0.000702002 0.000053775 -0.001114976 9 1 0.000023003 0.000001285 -0.000030713 10 1 -0.000040150 0.000002373 0.000062564 11 1 -0.000040150 -0.000002372 0.000062564 12 1 0.000023003 -0.000001285 -0.000030713 13 1 0.000062072 -0.000007013 -0.000114914 14 1 0.000062072 0.000007011 -0.000114914 15 16 -0.001122637 -0.000000011 0.001986524 16 1 0.000063134 -0.000014130 -0.000094682 17 1 0.000063135 0.000014128 -0.000094683 18 8 -0.001336318 0.000000025 0.001251372 19 8 -0.000294272 0.000000025 0.000565434 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986524 RMS 0.000503723 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 = 0.003516662 at pt 72 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.61791 # 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 0.755262 0.744220 -0.767929 2 6 0 0.755259 -0.744226 -0.767926 3 6 0 1.879048 -1.416410 -0.093483 4 6 0 2.886188 -0.729045 0.478361 5 6 0 2.886192 0.729036 0.478357 6 6 0 1.879054 1.416402 -0.093491 7 6 0 -0.215931 1.474284 -1.343911 8 6 0 -0.215936 -1.474290 -1.343905 9 1 0 1.859023 -2.506544 -0.088438 10 1 0 3.722962 -1.229257 0.964380 11 1 0 3.722968 1.229246 0.964372 12 1 0 1.859035 2.506536 -0.088452 13 1 0 -0.228532 2.555111 -1.331211 14 1 0 -0.228541 -2.555117 -1.331200 15 16 0 -1.941914 0.000002 0.575787 16 1 0 -1.044847 1.058599 -1.900565 17 1 0 -1.044850 -1.058604 -1.900563 18 8 0 -1.483840 0.000027 1.902645 19 8 0 -3.136831 -0.000006 -0.165431 --------------------------------------------------------------------- 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 1.344605 2.489328 3.782673 4.218824 3.674129 8 C 2.489328 1.344605 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 3.923000 3.441701 2.129749 13 H 2.136461 3.488662 4.663351 4.874599 4.038637 14 H 3.488662 2.136461 2.696392 4.038637 4.874599 15 S 3.103899 3.103897 4.129636 4.883807 4.883809 16 H 2.149905 2.788088 4.235608 4.930315 4.606621 17 H 2.788088 2.149905 3.455827 4.606620 4.930315 18 O 3.563617 3.563625 4.159307 4.653738 4.653733 19 O 4.008149 4.008145 5.212525 6.101044 6.101047 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 2.696392 1.080975 4.029441 5.614510 5.933421 14 H 4.663351 4.029441 1.080975 2.429968 4.758358 15 S 4.129639 2.972838 2.972835 4.601205 5.809725 16 H 3.455827 1.081555 2.722589 4.942319 6.014499 17 H 4.235608 2.722589 1.081555 3.716558 5.564984 18 O 4.159295 3.784330 3.784346 4.628395 5.431599 19 O 5.212532 3.477643 3.477634 5.589921 7.060049 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 4.758358 2.429968 0.000000 14 H 5.933421 5.614510 5.110228 0.000000 15 S 5.809728 4.601211 3.619517 3.619513 0.000000 16 H 5.564984 3.716558 1.797244 3.748263 2.838605 17 H 6.014499 4.942319 3.748263 1.797244 2.838604 18 O 5.431592 4.628376 4.308373 4.308397 1.403704 19 O 7.060054 5.589933 4.043003 4.042989 1.406140 16 17 18 19 16 H 0.000000 17 H 2.117203 0.000000 18 O 3.972115 3.972128 0.000000 19 O 2.916801 2.916795 2.647512 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881910 0.6359086 0.6236521 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2778257525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000314 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988225161990E-02 A.U. after 11 cycles NFock= 10 Conv=0.84D-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= 56 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 0.000451570 0.000005780 -0.000651653 2 6 0.000451572 -0.000005793 -0.000651652 3 6 0.000212022 0.000010222 -0.000235635 4 6 -0.000133624 -0.000011783 0.000307733 5 6 -0.000133626 0.000011788 0.000307732 6 6 0.000212014 -0.000010227 -0.000235633 7 6 0.000649951 -0.000044147 -0.001019499 8 6 0.000649963 0.000044127 -0.001019507 9 1 0.000021812 0.000001426 -0.000028944 10 1 -0.000038059 0.000002336 0.000056694 11 1 -0.000038059 -0.000002335 0.000056693 12 1 0.000021811 -0.000001427 -0.000028945 13 1 0.000057100 -0.000005670 -0.000103064 14 1 0.000057103 0.000005668 -0.000103066 15 16 -0.001025387 -0.000000014 0.001842620 16 1 0.000059234 -0.000011476 -0.000088777 17 1 0.000059235 0.000011474 -0.000088777 18 8 -0.001273967 0.000000022 0.001168829 19 8 -0.000260664 0.000000028 0.000514851 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842620 RMS 0.000467224 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 = 0.003770553 at pt 71 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.86221 # 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 0.760682 0.744226 -0.775844 2 6 0 0.760679 -0.744232 -0.775841 3 6 0 1.881465 -1.416449 -0.096425 4 6 0 2.884743 -0.729060 0.482122 5 6 0 2.884747 0.729051 0.482118 6 6 0 1.881471 1.416441 -0.096433 7 6 0 -0.208094 1.473818 -1.356266 8 6 0 -0.208099 -1.473824 -1.356260 9 1 0 1.862076 -2.506593 -0.092659 10 1 0 3.718624 -1.229237 0.973115 11 1 0 3.718630 1.229226 0.973107 12 1 0 1.862088 2.506585 -0.092674 13 1 0 -0.220378 2.554601 -1.345851 14 1 0 -0.220387 -2.554607 -1.345841 15 16 0 -1.946566 0.000001 0.584107 16 1 0 -1.036398 1.056781 -1.912764 17 1 0 -1.036401 -1.056786 -1.912762 18 8 0 -1.495503 0.000027 1.913416 19 8 0 -3.139151 -0.000006 -0.160834 --------------------------------------------------------------------- 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 2.136550 3.488508 4.663480 4.875007 4.039295 14 H 3.488508 2.136550 2.697077 4.039295 4.875007 15 S 3.119699 3.119698 4.138028 4.887073 4.887074 16 H 2.149366 2.786706 4.234368 4.929509 4.606326 17 H 2.786706 2.149366 3.455774 4.606326 4.929509 18 O 3.588359 3.588367 4.177293 4.665482 4.665477 19 O 4.017562 4.017558 5.216995 6.101820 6.101823 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 2.697077 1.080903 4.028457 5.614516 5.933866 14 H 4.663480 4.028457 1.080903 2.430930 4.759199 15 S 4.138031 2.993236 2.993234 4.609423 5.810054 16 H 3.455774 1.081526 2.720246 4.940806 6.013685 17 H 4.234368 2.720246 1.081526 3.716972 5.564915 18 O 4.177281 3.810551 3.810568 4.645516 5.438968 19 O 5.217002 3.491748 3.491740 5.594631 7.058748 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 4.759199 2.430930 0.000000 14 H 5.933866 5.614516 5.109207 0.000000 15 S 5.810057 4.609429 3.637367 3.637363 0.000000 16 H 5.564915 3.716972 1.797427 3.745583 2.859992 17 H 6.013685 4.940806 3.745583 1.797427 2.859991 18 O 5.438961 4.645497 4.332968 4.332993 1.403753 19 O 7.058753 5.594643 4.055800 4.055787 1.406127 16 17 18 19 16 H 0.000000 17 H 2.113567 0.000000 18 O 3.995893 3.995906 0.000000 19 O 2.933876 2.933870 2.646524 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768640 0.6329129 0.6223808 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9717163461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000085 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100919513663E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 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 0.000421735 0.000005399 -0.000605304 2 6 0.000421739 -0.000005412 -0.000605306 3 6 0.000198775 0.000010955 -0.000220364 4 6 -0.000124088 -0.000011512 0.000275591 5 6 -0.000124091 0.000011517 0.000275590 6 6 0.000198766 -0.000010960 -0.000220360 7 6 0.000604665 -0.000036358 -0.000936430 8 6 0.000604678 0.000036339 -0.000936439 9 1 0.000020446 0.000001502 -0.000026869 10 1 -0.000035715 0.000002272 0.000051067 11 1 -0.000035716 -0.000002271 0.000051068 12 1 0.000020444 -0.000001502 -0.000026868 13 1 0.000052878 -0.000004608 -0.000093104 14 1 0.000052880 0.000004607 -0.000093106 15 16 -0.000948119 -0.000000032 0.001719839 16 1 0.000055866 -0.000009325 -0.000083509 17 1 0.000055867 0.000009323 -0.000083509 18 8 -0.001212200 0.000000026 0.001093123 19 8 -0.000228812 0.000000040 0.000464890 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719839 RMS 0.000434855 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 = 0.003991902 at pt 71 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.10651 # 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 0.766119 0.744230 -0.783744 2 6 0 0.766117 -0.744237 -0.783741 3 6 0 1.883889 -1.416481 -0.099380 4 6 0 2.883323 -0.729074 0.485743 5 6 0 2.883327 0.729065 0.485739 6 6 0 1.883895 1.416473 -0.099388 7 6 0 -0.200243 1.473414 -1.368496 8 6 0 -0.200247 -1.473420 -1.368490 9 1 0 1.865134 -2.506634 -0.096852 10 1 0 3.714322 -1.229219 0.981621 11 1 0 3.714328 1.229208 0.981613 12 1 0 1.865145 2.506626 -0.096867 13 1 0 -0.212238 2.554150 -1.360117 14 1 0 -0.212247 -2.554156 -1.360107 15 16 0 -1.951216 0.000001 0.592467 16 1 0 -1.027821 1.055162 -1.925110 17 1 0 -1.027824 -1.055168 -1.925108 18 8 0 -1.507418 0.000027 1.924277 19 8 0 -3.141338 -0.000005 -0.156392 --------------------------------------------------------------------- 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 1.472983 2.527140 2.832955 2.438157 1.346762 7 C 1.344433 2.488727 3.782295 4.218712 3.674322 8 C 2.488727 1.344433 2.440800 3.674322 4.218712 9 H 3.499682 2.187624 1.090317 2.129753 3.441784 10 H 3.962690 3.470393 2.134038 1.089311 2.184336 11 H 3.470393 3.962690 3.393925 2.184337 1.089311 12 H 2.187624 3.499682 3.923153 3.441784 2.129753 13 H 2.136633 3.488372 4.663595 4.875373 4.039882 14 H 3.488372 2.136633 2.697688 4.039882 4.875373 15 S 3.135561 3.135560 4.146457 4.890369 4.890371 16 H 2.148864 2.785457 4.233246 4.928769 4.606041 17 H 2.785457 2.148864 3.455705 4.606041 4.928769 18 O 3.613335 3.613344 4.195551 4.677562 4.677556 19 O 4.026870 4.026866 5.221356 6.102493 6.102496 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 2.697688 1.080835 4.027596 5.614521 5.934264 14 H 4.663595 4.027596 1.080835 2.431786 4.759947 15 S 4.146460 3.013674 3.013671 4.617673 5.810400 16 H 3.455705 1.081499 2.718167 4.939444 6.012937 17 H 4.233246 2.718167 1.081499 3.717321 5.564828 18 O 4.195539 3.836917 3.836934 4.662877 5.446671 19 O 5.221362 3.505738 3.505730 5.599240 7.057345 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 4.759947 2.431786 0.000000 14 H 5.934264 5.614521 5.108305 0.000000 15 S 5.810402 4.617679 3.655175 3.655171 0.000000 16 H 5.564828 3.717321 1.797597 3.743203 2.881704 17 H 6.012937 4.939444 3.743203 1.797597 2.881704 18 O 5.446663 4.662858 4.357554 4.357579 1.403807 19 O 7.057349 5.599251 4.068450 4.068438 1.406123 16 17 18 19 16 H 0.000000 17 H 2.110330 0.000000 18 O 4.020088 4.020101 0.000000 19 O 2.951050 2.951045 2.645539 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6656713 0.6299209 0.6210854 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6664119383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102870532932E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 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 0.000393902 0.000005181 -0.000561840 2 6 0.000393908 -0.000005194 -0.000561844 3 6 0.000185778 0.000011325 -0.000205027 4 6 -0.000113631 -0.000011061 0.000245333 5 6 -0.000113634 0.000011065 0.000245334 6 6 0.000185769 -0.000011329 -0.000205024 7 6 0.000565102 -0.000030148 -0.000863901 8 6 0.000565115 0.000030131 -0.000863910 9 1 0.000019013 0.000001517 -0.000024683 10 1 -0.000033240 0.000002189 0.000045801 11 1 -0.000033240 -0.000002188 0.000045801 12 1 0.000019012 -0.000001517 -0.000024683 13 1 0.000049254 -0.000003771 -0.000084663 14 1 0.000049256 0.000003769 -0.000084665 15 16 -0.000886060 -0.000000034 0.001613942 16 1 0.000052948 -0.000007582 -0.000078779 17 1 0.000052949 0.000007580 -0.000078780 18 8 -0.001152969 0.000000028 0.001024261 19 8 -0.000199230 0.000000039 0.000417326 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613942 RMS 0.000406150 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 = 0.004165910 at pt 71 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.35081 # 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 0.771564 0.744232 -0.791604 2 6 0 0.771562 -0.744240 -0.791601 3 6 0 1.886311 -1.416507 -0.102324 4 6 0 2.881950 -0.729086 0.489200 5 6 0 2.881954 0.729077 0.489196 6 6 0 1.886317 1.416499 -0.102332 7 6 0 -0.192367 1.473064 -1.380618 8 6 0 -0.192372 -1.473071 -1.380613 9 1 0 1.868170 -2.506668 -0.100969 10 1 0 3.710095 -1.229202 0.989850 11 1 0 3.710101 1.229192 0.989842 12 1 0 1.868181 2.506659 -0.100983 13 1 0 -0.204094 2.553752 -1.374065 14 1 0 -0.204102 -2.553758 -1.374055 15 16 0 -1.955893 0.000001 0.600888 16 1 0 -1.019107 1.053721 -1.937609 17 1 0 -1.019109 -1.053727 -1.937607 18 8 0 -1.519559 0.000028 1.935219 19 8 0 -3.143383 -0.000005 -0.152136 --------------------------------------------------------------------- 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 2.129752 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 2.136710 3.488254 4.663698 4.875700 4.040405 14 H 3.488254 2.136710 2.698234 4.040405 4.875700 15 S 3.151498 3.151496 4.154941 4.893748 4.893750 16 H 2.148398 2.784330 4.232228 4.928088 4.605763 17 H 2.784330 2.148398 3.455624 4.605763 4.928088 18 O 3.638496 3.638504 4.214037 4.689975 4.689969 19 O 4.036040 4.036037 5.225589 6.103074 6.103077 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 2.698234 1.080771 4.026845 5.614526 5.934620 14 H 4.663698 4.026845 1.080771 2.432546 4.760613 15 S 4.154945 3.034189 3.034187 4.625954 5.810822 16 H 3.455624 1.081474 2.716323 4.938217 6.012246 17 H 4.232228 2.716323 1.081474 3.717615 5.564725 18 O 4.214024 3.863425 3.863442 4.680416 5.454724 19 O 5.225596 3.519601 3.519594 5.603717 7.055864 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 H 4.760613 2.432546 0.000000 14 H 5.934620 5.614526 5.107511 0.000000 15 S 5.810825 4.625960 3.672994 3.672990 0.000000 16 H 5.564725 3.717615 1.797755 3.741087 2.903767 17 H 6.012246 4.938217 3.741087 1.797755 2.903767 18 O 5.454716 4.680396 4.382159 4.382185 1.403861 19 O 7.055868 5.603727 4.080957 4.080945 1.406121 16 17 18 19 16 H 0.000000 17 H 2.107448 0.000000 18 O 4.044690 4.044703 0.000000 19 O 2.968299 2.968295 2.644590 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546188 0.6269305 0.6197637 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3619530385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104691218838E-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= 56 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 0.000368318 0.000005076 -0.000521818 2 6 0.000368323 -0.000005087 -0.000521822 3 6 0.000173404 0.000011411 -0.000190302 4 6 -0.000102846 -0.000010481 0.000217440 5 6 -0.000102850 0.000010484 0.000217441 6 6 0.000173396 -0.000011415 -0.000190299 7 6 0.000530388 -0.000025227 -0.000800317 8 6 0.000530400 0.000025210 -0.000800326 9 1 0.000017593 0.000001488 -0.000022536 10 1 -0.000030751 0.000002091 0.000040985 11 1 -0.000030752 -0.000002090 0.000040985 12 1 0.000017591 -0.000001488 -0.000022535 13 1 0.000046119 -0.000003107 -0.000077457 14 1 0.000046120 0.000003105 -0.000077458 15 16 -0.000835416 -0.000000037 0.001521620 16 1 0.000050412 -0.000006170 -0.000074509 17 1 0.000050413 0.000006168 -0.000074510 18 8 -0.001097648 0.000000029 0.000961988 19 8 -0.000172213 0.000000039 0.000373429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521620 RMS 0.000380713 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 = 0.004294384 at pt 71 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.59511 # 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 0.777009 0.744233 -0.799406 2 6 0 0.777006 -0.744241 -0.799403 3 6 0 1.888727 -1.416528 -0.105245 4 6 0 2.880641 -0.729097 0.492478 5 6 0 2.880644 0.729087 0.492474 6 6 0 1.888733 1.416520 -0.105253 7 6 0 -0.184463 1.472762 -1.392644 8 6 0 -0.184467 -1.472769 -1.392639 9 1 0 1.871169 -2.506693 -0.104977 10 1 0 3.705970 -1.229187 0.997771 11 1 0 3.705976 1.229177 0.997763 12 1 0 1.871179 2.506685 -0.104991 13 1 0 -0.195933 2.553403 -1.387735 14 1 0 -0.195941 -2.553409 -1.387725 15 16 0 -1.960618 0.000001 0.609378 16 1 0 -1.010251 1.052437 -1.950260 17 1 0 -1.010253 -1.052443 -1.950258 18 8 0 -1.531908 0.000028 1.946232 19 8 0 -3.145281 -0.000004 -0.148083 --------------------------------------------------------------------- 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 2.136783 3.488151 4.663790 4.875993 4.040871 14 H 3.488151 2.136783 2.698721 4.040871 4.875993 15 S 3.167516 3.167514 4.163496 4.897248 4.897250 16 H 2.147964 2.783309 4.231305 4.927461 4.605493 17 H 2.783309 2.147964 3.455533 4.605493 4.927460 18 O 3.663804 3.663813 4.232721 4.702723 4.702717 19 O 4.045055 4.045052 5.229685 6.103575 6.103578 6 7 8 9 10 6 C 0.000000 7 C 2.441040 0.000000 8 C 3.781998 2.945531 0.000000 9 H 3.923252 4.660448 2.636799 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 2.698721 1.080712 4.026191 5.614530 5.934936 14 H 4.663790 4.026191 1.080712 2.433222 4.761204 15 S 4.163499 3.054807 3.054805 4.634265 5.811366 16 H 3.455533 1.081450 2.714687 4.937110 6.011608 17 H 4.231305 2.714687 1.081450 3.717861 5.564608 18 O 4.232708 3.890070 3.890087 4.698088 5.463141 19 O 5.229691 3.533330 3.533323 5.608040 7.054326 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 4.761204 2.433222 0.000000 14 H 5.934936 5.614530 5.106812 0.000000 15 S 5.811369 4.634271 3.690858 3.690855 0.000000 16 H 5.564608 3.717861 1.797900 3.739207 2.926187 17 H 6.011608 4.937110 3.739207 1.797900 2.926187 18 O 5.463133 4.698068 4.406800 4.406826 1.403913 19 O 7.054330 5.608050 4.093321 4.093311 1.406120 16 17 18 19 16 H 0.000000 17 H 2.104881 0.000000 18 O 4.069685 4.069699 0.000000 19 O 2.985604 2.985600 2.643696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437140 0.6239401 0.6184135 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0583966225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106395947482E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 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 0.000345080 0.000005045 -0.000485470 2 6 0.000345086 -0.000005056 -0.000485477 3 6 0.000161955 0.000011292 -0.000176703 4 6 -0.000092232 -0.000009825 0.000192214 5 6 -0.000092237 0.000009827 0.000192219 6 6 0.000161951 -0.000011296 -0.000176704 7 6 0.000499826 -0.000021337 -0.000744401 8 6 0.000499834 0.000021322 -0.000744404 9 1 0.000016240 0.000001432 -0.000020515 10 1 -0.000028340 0.000001985 0.000036656 11 1 -0.000028339 -0.000001985 0.000036656 12 1 0.000016241 -0.000001432 -0.000020516 13 1 0.000043379 -0.000002581 -0.000071259 14 1 0.000043379 0.000002579 -0.000071258 15 16 -0.000793229 -0.000000025 0.001440287 16 1 0.000048190 -0.000005026 -0.000070619 17 1 0.000048192 0.000005024 -0.000070621 18 8 -0.001047054 0.000000030 0.000905949 19 8 -0.000147924 0.000000024 0.000333967 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440287 RMS 0.000358190 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 = 0.004380722 at pt 71 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.83940 # 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 0.782448 0.744233 -0.807138 2 6 0 0.782446 -0.744241 -0.807135 3 6 0 1.891133 -1.416543 -0.108133 4 6 0 2.879406 -0.729106 0.495570 5 6 0 2.879409 0.729097 0.495565 6 6 0 1.891139 1.416535 -0.108141 7 6 0 -0.176527 1.472503 -1.404578 8 6 0 -0.176531 -1.472509 -1.404573 9 1 0 1.874118 -2.506712 -0.108861 10 1 0 3.701968 -1.229173 1.005367 11 1 0 3.701973 1.229163 1.005359 12 1 0 1.874129 2.506704 -0.108875 13 1 0 -0.187751 2.553095 -1.401156 14 1 0 -0.187759 -2.553102 -1.401146 15 16 0 -1.965403 0.000001 0.617941 16 1 0 -1.001253 1.051293 -1.963054 17 1 0 -1.001256 -1.051299 -1.963052 18 8 0 -1.544452 0.000028 1.957308 19 8 0 -3.147032 -0.000004 -0.144237 --------------------------------------------------------------------- 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 3.781874 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 2.136850 3.488061 4.663872 4.876255 4.041286 14 H 3.488061 2.136850 2.699156 4.041286 4.876255 15 S 3.183617 3.183616 4.172128 4.900892 4.900894 16 H 2.147561 2.782386 4.230467 4.926882 4.605232 17 H 2.782386 2.147561 3.455436 4.605232 4.926882 18 O 3.689236 3.689245 4.251583 4.715806 4.715801 19 O 4.053904 4.053901 5.233640 6.104006 6.104009 6 7 8 9 10 6 C 0.000000 7 C 2.441132 0.000000 8 C 3.781874 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 2.699156 1.080657 4.025622 5.614533 5.935219 14 H 4.663872 4.025622 1.080657 2.433823 4.761729 15 S 4.172131 3.075536 3.075534 4.642604 5.812061 16 H 3.455436 1.081428 2.713235 4.936112 6.011018 17 H 4.230467 2.713235 1.081428 3.718068 5.564482 18 O 4.251570 3.916845 3.916863 4.715869 5.471933 19 O 5.233646 3.546919 3.546913 5.612200 7.052747 11 12 13 14 15 11 H 0.000000 12 H 2.492918 0.000000 13 H 4.761729 2.433823 0.000000 14 H 5.935219 5.614533 5.106197 0.000000 15 S 5.812064 4.642610 3.708786 3.708782 0.000000 16 H 5.564482 3.718068 1.798034 3.737536 2.948955 17 H 6.011018 4.936112 3.737536 1.798034 2.948955 18 O 5.471924 4.715849 4.431486 4.431512 1.403959 19 O 7.052751 5.612210 4.105546 4.105536 1.406116 16 17 18 19 16 H 0.000000 17 H 2.102593 0.000000 18 O 4.095053 4.095066 0.000000 19 O 3.002946 3.002943 2.642868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329644 0.6209489 0.6170332 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7558194866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107997830031E-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= 56 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 0.000324213 0.000005050 -0.000452855 2 6 0.000324216 -0.000005060 -0.000452857 3 6 0.000151572 0.000011032 -0.000164439 4 6 -0.000082140 -0.000009140 0.000169737 5 6 -0.000082140 0.000009142 0.000169733 6 6 0.000151565 -0.000011036 -0.000164435 7 6 0.000472803 -0.000018271 -0.000695088 8 6 0.000472811 0.000018257 -0.000695092 9 1 0.000015002 0.000001357 -0.000018695 10 1 -0.000026065 0.000001880 0.000032821 11 1 -0.000026066 -0.000001879 0.000032822 12 1 0.000015000 -0.000001358 -0.000018694 13 1 0.000040971 -0.000002157 -0.000065888 14 1 0.000040974 0.000002156 -0.000065891 15 16 -0.000757348 -0.000000030 0.001368096 16 1 0.000046240 -0.000004094 -0.000067062 17 1 0.000046239 0.000004092 -0.000067061 18 8 -0.001001491 0.000000032 0.000855615 19 8 -0.000126357 0.000000027 0.000299236 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368096 RMS 0.000338259 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 = 0.004437381 at pt 71 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.08370 # 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 0.787880 0.744232 -0.814794 2 6 0 0.787878 -0.744239 -0.814791 3 6 0 1.893530 -1.416554 -0.110985 4 6 0 2.878253 -0.729114 0.498473 5 6 0 2.878256 0.729105 0.498469 6 6 0 1.893536 1.416546 -0.110993 7 6 0 -0.168561 1.472279 -1.416422 8 6 0 -0.168565 -1.472286 -1.416417 9 1 0 1.877017 -2.506725 -0.112616 10 1 0 3.698099 -1.229160 1.012636 11 1 0 3.698105 1.229151 1.012628 12 1 0 1.877027 2.506717 -0.112630 13 1 0 -0.179547 2.552826 -1.414348 14 1 0 -0.179554 -2.552833 -1.414338 15 16 0 -1.970252 0.000001 0.626576 16 1 0 -0.992121 1.050273 -1.975977 17 1 0 -0.992123 -1.050280 -1.975975 18 8 0 -1.557185 0.000029 1.968438 19 8 0 -3.148639 -0.000004 -0.140594 --------------------------------------------------------------------- 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 3.470451 3.962720 3.393929 2.184334 1.089292 12 H 2.187609 3.499713 3.923307 3.441875 2.129743 13 H 2.136912 3.487982 4.663945 4.876490 4.041656 14 H 3.487982 2.136912 2.699544 4.041656 4.876490 15 S 3.199800 3.199798 4.180842 4.904694 4.904695 16 H 2.147187 2.781551 4.229706 4.926349 4.604981 17 H 2.781551 2.147187 3.455334 4.604981 4.926349 18 O 3.714774 3.714783 4.270614 4.729224 4.729218 19 O 4.062587 4.062584 5.237457 6.104378 6.104381 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 2.699544 1.080604 4.025127 5.614536 5.935470 14 H 4.663945 4.025127 1.080604 2.434357 4.762196 15 S 4.180845 3.096375 3.096373 4.650974 5.812924 16 H 3.455334 1.081407 2.711947 4.935211 6.010473 17 H 4.229706 2.711947 1.081407 3.718239 5.564349 18 O 4.270601 3.943739 3.943757 4.733745 5.481102 19 O 5.237463 3.560367 3.560362 5.616195 7.051141 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 4.762196 2.434357 0.000000 14 H 5.935470 5.614536 5.105658 0.000000 15 S 5.812927 4.650980 3.726783 3.726779 0.000000 16 H 5.564349 3.718239 1.798157 3.736051 2.972053 17 H 6.010473 4.935211 3.736051 1.798157 2.972053 18 O 5.481093 4.733724 4.456220 4.456247 1.404001 19 O 7.051145 5.616204 4.117632 4.117623 1.406110 16 17 18 19 16 H 0.000000 17 H 2.100553 0.000000 18 O 4.120767 4.120781 0.000000 19 O 3.020312 3.020309 2.642109 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223778 0.6179566 0.6156217 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4543132521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109508693605E-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=6.34D-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= 56 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 0.000305619 0.000005093 -0.000423820 2 6 0.000305623 -0.000005102 -0.000423821 3 6 0.000142334 0.000010702 -0.000153633 4 6 -0.000072812 -0.000008475 0.000149959 5 6 -0.000072818 0.000008476 0.000149967 6 6 0.000142330 -0.000010705 -0.000153636 7 6 0.000448833 -0.000015860 -0.000651498 8 6 0.000448842 0.000015846 -0.000651504 9 1 0.000013892 0.000001278 -0.000017087 10 1 -0.000023969 0.000001771 0.000029455 11 1 -0.000023970 -0.000001771 0.000029455 12 1 0.000013892 -0.000001279 -0.000017088 13 1 0.000038839 -0.000001818 -0.000061213 14 1 0.000038838 0.000001817 -0.000061211 15 16 -0.000726182 -0.000000029 0.001303589 16 1 0.000044508 -0.000003336 -0.000063780 17 1 0.000044512 0.000003335 -0.000063784 18 8 -0.000960898 0.000000031 0.000810459 19 8 -0.000107412 0.000000025 0.000269190 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303589 RMS 0.000320621 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 = 0.004475982 at pt 71 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.32800 # 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 0.793304 0.744229 -0.822372 2 6 0 0.793302 -0.744236 -0.822369 3 6 0 1.895920 -1.416562 -0.113804 4 6 0 2.877185 -0.729121 0.501192 5 6 0 2.877188 0.729112 0.501188 6 6 0 1.895926 1.416553 -0.113812 7 6 0 -0.160568 1.472087 -1.428177 8 6 0 -0.160571 -1.472094 -1.428172 9 1 0 1.879865 -2.506734 -0.116246 10 1 0 3.694369 -1.229148 1.019584 11 1 0 3.694375 1.229139 1.019577 12 1 0 1.879875 2.506725 -0.116261 13 1 0 -0.171323 2.552589 -1.427324 14 1 0 -0.171330 -2.552596 -1.427314 15 16 0 -1.975166 0.000000 0.635276 16 1 0 -0.982861 1.049364 -1.989012 17 1 0 -0.982863 -1.049370 -1.989010 18 8 0 -1.570103 0.000029 1.979614 19 8 0 -3.150108 -0.000003 -0.137144 --------------------------------------------------------------------- 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 2.136969 3.487912 4.664009 4.876699 4.041985 14 H 3.487912 2.136969 2.699890 4.041985 4.876699 15 S 3.216060 3.216058 4.189639 4.908657 4.908658 16 H 2.146840 2.780794 4.229016 4.925859 4.604741 17 H 2.780794 2.146840 3.455231 4.604741 4.925859 18 O 3.740408 3.740417 4.289807 4.742970 4.742964 19 O 4.071108 4.071105 5.241143 6.104699 6.104701 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 2.699890 1.080556 4.024697 5.614538 5.935694 14 H 4.664009 4.024697 1.080556 2.434831 4.762610 15 S 4.189643 3.117314 3.117312 4.659374 5.813960 16 H 3.455231 1.081387 2.710803 4.934397 6.009971 17 H 4.229016 2.710803 1.081387 3.718382 5.564213 18 O 4.289794 3.970741 3.970760 4.751712 5.490647 19 O 5.241148 3.573677 3.573672 5.620032 7.049516 11 12 13 14 15 11 H 0.000000 12 H 2.492942 0.000000 13 H 4.762610 2.434831 0.000000 14 H 5.935694 5.614538 5.105185 0.000000 15 S 5.813962 4.659380 3.744847 3.744843 0.000000 16 H 5.564213 3.718382 1.798270 3.734729 2.995450 17 H 6.009971 4.934397 3.734729 1.798270 2.995450 18 O 5.490638 4.751691 4.481002 4.481029 1.404037 19 O 7.049520 5.620040 4.129583 4.129574 1.406101 16 17 18 19 16 H 0.000000 17 H 2.098734 0.000000 18 O 4.146800 4.146814 0.000000 19 O 3.037687 3.037685 2.641416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119612 0.6149633 0.6141783 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1539802879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110939065511E-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= 56 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 0.000289133 0.000005127 -0.000398106 2 6 0.000289141 -0.000005135 -0.000398118 3 6 0.000134234 0.000010321 -0.000144238 4 6 -0.000064387 -0.000007860 0.000132713 5 6 -0.000064383 0.000007862 0.000132703 6 6 0.000134224 -0.000010325 -0.000144225 7 6 0.000427501 -0.000013966 -0.000612882 8 6 0.000427505 0.000013954 -0.000612880 9 1 0.000012920 0.000001202 -0.000015699 10 1 -0.000022082 0.000001673 0.000026527 11 1 -0.000022082 -0.000001673 0.000026525 12 1 0.000012918 -0.000001202 -0.000015697 13 1 0.000036933 -0.000001544 -0.000057112 14 1 0.000036939 0.000001543 -0.000057117 15 16 -0.000698638 -0.000000029 0.001245677 16 1 0.000042966 -0.000002721 -0.000060753 17 1 0.000042961 0.000002719 -0.000060746 18 8 -0.000924928 0.000000031 0.000769900 19 8 -0.000090875 0.000000023 0.000243527 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245677 RMS 0.000304989 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 = 0.004509587 at pt 71 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.57230 # 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 0.798721 0.744225 -0.829874 2 6 0 0.798719 -0.744233 -0.829871 3 6 0 1.898305 -1.416566 -0.116593 4 6 0 2.876203 -0.729128 0.503736 5 6 0 2.876206 0.729119 0.503731 6 6 0 1.898311 1.416557 -0.116601 7 6 0 -0.152550 1.471922 -1.439840 8 6 0 -0.152553 -1.471929 -1.439835 9 1 0 1.882667 -2.506738 -0.119764 10 1 0 3.690775 -1.229137 1.026226 11 1 0 3.690781 1.229128 1.026219 12 1 0 1.882677 2.506729 -0.119778 13 1 0 -0.163083 2.552380 -1.440096 14 1 0 -0.163090 -2.552388 -1.440086 15 16 0 -1.980142 0.000000 0.644035 16 1 0 -0.973486 1.048551 -2.002139 17 1 0 -0.973488 -1.048558 -2.002137 18 8 0 -1.583202 0.000030 1.990828 19 8 0 -3.151446 -0.000003 -0.133870 --------------------------------------------------------------------- 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 2.137023 3.487849 4.664066 4.876888 4.042279 14 H 3.487849 2.137023 2.700200 4.042279 4.876888 15 S 3.232392 3.232390 4.198519 4.912778 4.912780 16 H 2.146518 2.780107 4.228388 4.925408 4.604514 17 H 2.780107 2.146518 3.455126 4.604514 4.925408 18 O 3.766131 3.766141 4.309160 4.757038 4.757031 19 O 4.079475 4.079473 5.244705 6.104974 6.104976 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 2.700200 1.080510 4.024323 5.614539 5.935895 14 H 4.664066 4.024323 1.080510 2.435253 4.762979 15 S 4.198523 3.138340 3.138338 4.667806 5.815166 16 H 3.455126 1.081369 2.709785 4.933662 6.009508 17 H 4.228388 2.709785 1.081369 3.718499 5.564076 18 O 4.309146 3.997839 3.997858 4.769773 5.500559 19 O 5.244710 3.586851 3.586847 5.623719 7.047878 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 4.762979 2.435253 0.000000 14 H 5.935895 5.614539 5.104768 0.000000 15 S 5.815168 4.667812 3.762970 3.762967 0.000000 16 H 5.564076 3.718499 1.798374 3.733551 3.019114 17 H 6.009508 4.933662 3.733551 1.798374 3.019114 18 O 5.500550 4.769750 4.505826 4.505854 1.404070 19 O 7.047882 5.623727 4.141401 4.141393 1.406090 16 17 18 19 16 H 0.000000 17 H 2.097109 0.000000 18 O 4.173120 4.173135 0.000000 19 O 3.055063 3.055060 2.640781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017206 0.6127027 0.6119698 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8549296732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112298186028E-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=6.36D-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= 56 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 0.000274584 0.000005162 -0.000375427 2 6 0.000274575 -0.000005171 -0.000375408 3 6 0.000127166 0.000009939 -0.000136128 4 6 -0.000056887 -0.000007290 0.000117739 5 6 -0.000056900 0.000007290 0.000117758 6 6 0.000127168 -0.000009941 -0.000136142 7 6 0.000408404 -0.000012474 -0.000578535 8 6 0.000408420 0.000012461 -0.000578554 9 1 0.000012074 0.000001131 -0.000014504 10 1 -0.000020395 0.000001579 0.000023991 11 1 -0.000020396 -0.000001579 0.000023993 12 1 0.000012075 -0.000001131 -0.000014506 13 1 0.000035236 -0.000001323 -0.000053521 14 1 0.000035231 0.000001322 -0.000053515 15 16 -0.000673918 -0.000000031 0.001193464 16 1 0.000041561 -0.000002221 -0.000057926 17 1 0.000041570 0.000002221 -0.000057939 18 8 -0.000893067 0.000000032 0.000733381 19 8 -0.000076500 0.000000023 0.000221775 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193464 RMS 0.000291097 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 = 0.004541970 at pt 71 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.81659 # 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 0.804134 0.744219 -0.837303 2 6 0 0.804131 -0.744228 -0.837300 3 6 0 1.900689 -1.416567 -0.119357 4 6 0 2.875302 -0.729133 0.506113 5 6 0 2.875305 0.729124 0.506109 6 6 0 1.900694 1.416558 -0.119365 7 6 0 -0.144512 1.471779 -1.451411 8 6 0 -0.144515 -1.471787 -1.451407 9 1 0 1.885430 -2.506738 -0.123181 10 1 0 3.687312 -1.229127 1.032582 11 1 0 3.687318 1.229118 1.032574 12 1 0 1.885440 2.506730 -0.123196 13 1 0 -0.154833 2.552196 -1.452673 14 1 0 -0.154840 -2.552204 -1.452663 15 16 0 -1.985174 0.000000 0.652844 16 1 0 -0.964007 1.047823 -2.015336 17 1 0 -0.964008 -1.047831 -2.015334 18 8 0 -1.596480 0.000030 2.002071 19 8 0 -3.152662 -0.000003 -0.130754 --------------------------------------------------------------------- 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 2.137072 3.487794 4.664116 4.877057 4.042543 14 H 3.487794 2.137072 2.700477 4.042543 4.877057 15 S 3.248791 3.248789 4.207480 4.917051 4.917053 16 H 2.146219 2.779483 4.227816 4.924994 4.604299 17 H 2.779483 2.146219 3.455023 4.604299 4.924994 18 O 3.791940 3.791949 4.328671 4.771415 4.771408 19 O 4.087702 4.087700 5.248155 6.105209 6.105211 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 2.700477 1.080467 4.023996 5.614538 5.936074 14 H 4.664116 4.023996 1.080467 2.435630 4.763309 15 S 4.207484 3.159441 3.159439 4.676273 5.816533 16 H 3.455023 1.081352 2.708878 4.932995 6.009082 17 H 4.227816 2.708877 1.081352 3.718595 5.563941 18 O 4.328657 4.025021 4.025041 4.787930 5.510826 19 O 5.248160 3.599895 3.599891 5.627268 7.046229 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 4.763309 2.435629 0.000000 14 H 5.936074 5.614538 5.104400 0.000000 15 S 5.816536 4.676279 3.781145 3.781141 0.000000 16 H 5.563941 3.718595 1.798469 3.732499 3.043008 17 H 6.009082 4.932995 3.732499 1.798469 3.043010 18 O 5.510816 4.787908 4.530690 4.530719 1.404100 19 O 7.046232 5.627276 4.153091 4.153084 1.406077 16 17 18 19 16 H 0.000000 17 H 2.095654 0.000000 18 O 4.199696 4.199712 0.000000 19 O 3.072425 3.072424 2.640198 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916603 0.6111951 0.6089767 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5572699530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113594044278E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 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 0.000261677 0.000005185 -0.000355348 2 6 0.000261695 -0.000005193 -0.000355377 3 6 0.000121054 0.000009565 -0.000129159 4 6 -0.000050334 -0.000006802 0.000104804 5 6 -0.000050324 0.000006805 0.000104783 6 6 0.000121039 -0.000009570 -0.000129134 7 6 0.000391255 -0.000011300 -0.000547906 8 6 0.000391257 0.000011290 -0.000547900 9 1 0.000011349 0.000001067 -0.000013500 10 1 -0.000018907 0.000001497 0.000021799 11 1 -0.000018907 -0.000001496 0.000021797 12 1 0.000011345 -0.000001067 -0.000013494 13 1 0.000033691 -0.000001145 -0.000050331 14 1 0.000033700 0.000001144 -0.000050342 15 16 -0.000651444 -0.000000033 0.001146181 16 1 0.000040294 -0.000001818 -0.000055324 17 1 0.000040283 0.000001815 -0.000055307 18 8 -0.000864753 0.000000034 0.000700319 19 8 -0.000063971 0.000000022 0.000203439 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146181 RMS 0.000278694 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 = 0.004589988 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.06089 # 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 0.809543 0.744213 -0.844665 2 6 0 0.809541 -0.744221 -0.844662 3 6 0 1.903074 -1.416565 -0.122103 4 6 0 2.874479 -0.729138 0.508337 5 6 0 2.874481 0.729129 0.508333 6 6 0 1.903079 1.416557 -0.122110 7 6 0 -0.136457 1.471655 -1.462890 8 6 0 -0.136461 -1.471663 -1.462885 9 1 0 1.888161 -2.506736 -0.126514 10 1 0 3.683971 -1.229118 1.038671 11 1 0 3.683977 1.229108 1.038664 12 1 0 1.888170 2.506727 -0.126527 13 1 0 -0.146577 2.552033 -1.465064 14 1 0 -0.146583 -2.552041 -1.465055 15 16 0 -1.990258 0.000000 0.661697 16 1 0 -0.954435 1.047170 -2.028584 17 1 0 -0.954437 -1.047177 -2.028582 18 8 0 -1.609932 0.000031 2.013335 19 8 0 -3.153763 -0.000002 -0.127780 --------------------------------------------------------------------- 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 2.137117 3.487743 4.664159 4.877209 4.042779 14 H 3.487743 2.137117 2.700726 4.042779 4.877209 15 S 3.265251 3.265250 4.216519 4.921466 4.921467 16 H 2.145942 2.778915 4.227295 4.924614 4.604096 17 H 2.778915 2.145942 3.454921 4.604096 4.924614 18 O 3.817830 3.817840 4.348339 4.786089 4.786082 19 O 4.095799 4.095797 5.251503 6.105405 6.105407 6 7 8 9 10 6 C 0.000000 7 C 2.441400 0.000000 8 C 3.781430 2.943318 0.000000 9 H 3.923323 4.659675 2.637490 0.000000 10 H 3.393904 5.305436 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 2.700726 1.080427 4.023709 5.614535 5.936235 14 H 4.664159 4.023709 1.080427 2.435966 4.763603 15 S 4.216523 3.180601 3.180599 4.684777 5.818051 16 H 3.454921 1.081336 2.708065 4.932390 6.008690 17 H 4.227295 2.708065 1.081336 3.718674 5.563810 18 O 4.348324 4.052277 4.052297 4.806193 5.521430 19 O 5.251507 3.612814 3.612811 5.630693 7.044568 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 4.763603 2.435966 0.000000 14 H 5.936235 5.614536 5.104073 0.000000 15 S 5.818054 4.684783 3.799361 3.799358 0.000000 16 H 5.563810 3.718674 1.798556 3.731555 3.067101 17 H 6.008690 4.932390 3.731555 1.798556 3.067101 18 O 5.521421 4.806169 4.555588 4.555618 1.404127 19 O 7.044571 5.630700 4.164658 4.164652 1.406065 16 17 18 19 16 H 0.000000 17 H 2.094347 0.000000 18 O 4.226498 4.226513 0.000000 19 O 3.089768 3.089766 2.639657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817837 0.6096560 0.6059852 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2611072192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114833440771E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 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 0.000250263 0.000005184 -0.000337586 2 6 0.000250249 -0.000005192 -0.000337556 3 6 0.000115714 0.000009214 -0.000123137 4 6 -0.000044619 -0.000006365 0.000093579 5 6 -0.000044634 0.000006363 0.000093606 6 6 0.000115714 -0.000009216 -0.000123152 7 6 0.000375691 -0.000010375 -0.000520386 8 6 0.000375710 0.000010362 -0.000520413 9 1 0.000010723 0.000001013 -0.000012640 10 1 -0.000017602 0.000001419 0.000019894 11 1 -0.000017604 -0.000001420 0.000019898 12 1 0.000010724 -0.000001013 -0.000012642 13 1 0.000032306 -0.000001000 -0.000047514 14 1 0.000032298 0.000001000 -0.000047506 15 16 -0.000630745 -0.000000045 0.001103127 16 1 0.000039102 -0.000001486 -0.000052862 17 1 0.000039115 0.000001488 -0.000052882 18 8 -0.000839395 0.000000039 0.000670191 19 8 -0.000053010 0.000000029 0.000187981 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103127 RMS 0.000267545 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 = 0.004653479 at pt 95 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30519 # 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 0.814951 0.744206 -0.851964 2 6 0 0.814949 -0.744214 -0.851961 3 6 0 1.905463 -1.416562 -0.124835 4 6 0 2.873727 -0.729142 0.510419 5 6 0 2.873730 0.729133 0.510415 6 6 0 1.905469 1.416553 -0.124843 7 6 0 -0.128390 1.471547 -1.474276 8 6 0 -0.128393 -1.471555 -1.474272 9 1 0 1.890867 -2.506731 -0.129776 10 1 0 3.680742 -1.229109 1.044517 11 1 0 3.680747 1.229100 1.044509 12 1 0 1.890877 2.506722 -0.129790 13 1 0 -0.138319 2.551886 -1.477278 14 1 0 -0.138326 -2.551895 -1.477269 15 16 0 -1.995387 -0.000001 0.670588 16 1 0 -0.944786 1.046580 -2.041863 17 1 0 -0.944786 -1.046588 -2.041863 18 8 0 -1.623555 0.000031 2.024614 19 8 0 -3.154755 -0.000002 -0.124930 --------------------------------------------------------------------- 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 3.781365 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 2.137159 3.487696 4.664197 4.877347 4.042993 14 H 3.487696 2.137160 2.700951 4.042993 4.877347 15 S 3.281769 3.281767 4.225633 4.926010 4.926012 16 H 2.145685 2.778395 4.226818 4.924264 4.603907 17 H 2.778395 2.145685 3.454823 4.603907 4.924264 18 O 3.843801 3.843811 4.368162 4.801044 4.801037 19 O 4.103778 4.103776 5.254756 6.105564 6.105566 6 7 8 9 10 6 C 0.000000 7 C 2.441430 0.000000 8 C 3.781365 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 2.700951 1.080389 4.023455 5.614532 5.936380 14 H 4.664197 4.023455 1.080389 2.436268 4.763869 15 S 4.225638 3.201807 3.201806 4.693319 5.819705 16 H 3.454823 1.081320 2.707335 4.931837 6.008328 17 H 4.226818 2.707335 1.081320 3.718739 5.563683 18 O 4.368147 4.079596 4.079617 4.824563 5.532354 19 O 5.254760 3.625614 3.625612 5.634005 7.042892 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 H 4.763869 2.436268 0.000000 14 H 5.936380 5.614532 5.103781 0.000000 15 S 5.819708 4.693326 3.817611 3.817608 0.000000 16 H 5.563683 3.718739 1.798636 3.730705 3.091357 17 H 6.008328 4.931837 3.730705 1.798636 3.091358 18 O 5.532344 4.824540 4.580517 4.580548 1.404154 19 O 7.042895 5.634012 4.176106 4.176102 1.406052 16 17 18 19 16 H 0.000000 17 H 2.093168 0.000000 18 O 4.253496 4.253513 0.000000 19 O 3.107078 3.107079 2.639150 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5720925 0.6080862 0.6029963 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9665428390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116022072885E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 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 0.000240012 0.000005175 -0.000321669 2 6 0.000240034 -0.000005183 -0.000321709 3 6 0.000111058 0.000008888 -0.000117941 4 6 -0.000039711 -0.000006003 0.000083872 5 6 -0.000039704 0.000006006 0.000083854 6 6 0.000111045 -0.000008893 -0.000117916 7 6 0.000361488 -0.000009636 -0.000495537 8 6 0.000361489 0.000009630 -0.000495527 9 1 0.000010188 0.000000965 -0.000011920 10 1 -0.000016461 0.000001357 0.000018240 11 1 -0.000016460 -0.000001356 0.000018236 12 1 0.000010184 -0.000000965 -0.000011914 13 1 0.000031017 -0.000000886 -0.000044975 14 1 0.000031029 0.000000885 -0.000044987 15 16 -0.000611441 -0.000000050 0.001063661 16 1 0.000038009 -0.000001225 -0.000050592 17 1 0.000037998 0.000001220 -0.000050573 18 8 -0.000816440 0.000000043 0.000642501 19 8 -0.000043333 0.000000029 0.000174895 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063661 RMS 0.000257436 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 = 0.004738374 at pt 95 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54949 # 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 0.820360 0.744198 -0.859206 2 6 0 0.820358 -0.744206 -0.859203 3 6 0 1.907860 -1.416557 -0.127560 4 6 0 2.873041 -0.729146 0.512370 5 6 0 2.873043 0.729137 0.512366 6 6 0 1.907865 1.416548 -0.127567 7 6 0 -0.120315 1.471451 -1.485570 8 6 0 -0.120318 -1.471459 -1.485566 9 1 0 1.893555 -2.506724 -0.132983 10 1 0 3.677614 -1.229100 1.050140 11 1 0 3.677619 1.229091 1.050133 12 1 0 1.893563 2.506715 -0.132996 13 1 0 -0.130065 2.551754 -1.489324 14 1 0 -0.130071 -2.551763 -1.489316 15 16 0 -2.000555 -0.000001 0.679509 16 1 0 -0.935067 1.046045 -2.055159 17 1 0 -0.935068 -1.046053 -2.055157 18 8 0 -1.637344 0.000032 2.035901 19 8 0 -3.155645 -0.000001 -0.122187 --------------------------------------------------------------------- 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 2.137199 3.487652 4.664229 4.877472 4.043187 14 H 3.487652 2.137199 2.701154 4.043187 4.877472 15 S 3.298339 3.298337 4.234820 4.930672 4.930674 16 H 2.145446 2.777918 4.226379 4.923941 4.603729 17 H 2.777918 2.145446 3.454728 4.603729 4.923941 18 O 3.869849 3.869860 4.388138 4.816266 4.816259 19 O 4.111648 4.111646 5.257922 6.105683 6.105685 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 2.701154 1.080354 4.023227 5.614526 5.936511 14 H 4.664229 4.023227 1.080354 2.436540 4.764109 15 S 4.234824 3.223049 3.223047 4.701903 5.821482 16 H 3.454728 1.081306 2.706673 4.931331 6.007994 17 H 4.226379 2.706673 1.081306 3.718793 5.563561 18 O 4.388122 4.106971 4.106992 4.843050 5.543579 19 O 5.257925 3.638298 3.638297 5.637215 7.041198 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 H 4.764109 2.436540 0.000000 14 H 5.936511 5.614526 5.103517 0.000000 15 S 5.821485 4.701909 3.835887 3.835884 0.000000 16 H 5.563561 3.718793 1.798710 3.729936 3.115748 17 H 6.007994 4.931331 3.729936 1.798710 3.115748 18 O 5.543569 4.843024 4.605474 4.605506 1.404180 19 O 7.041200 5.637220 4.187440 4.187437 1.406041 16 17 18 19 16 H 0.000000 17 H 2.092098 0.000000 18 O 4.280667 4.280683 0.000000 19 O 3.124350 3.124349 2.638671 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625876 0.6064865 0.6000113 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6736750961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117164615885E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 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 0.000230798 0.000005146 -0.000307391 2 6 0.000230784 -0.000005154 -0.000307361 3 6 0.000106917 0.000008596 -0.000113368 4 6 -0.000035458 -0.000005680 0.000075366 5 6 -0.000035471 0.000005678 0.000075390 6 6 0.000106913 -0.000008597 -0.000113379 7 6 0.000348336 -0.000009054 -0.000472830 8 6 0.000348357 0.000009041 -0.000472860 9 1 0.000009717 0.000000924 -0.000011297 10 1 -0.000015462 0.000001296 0.000016781 11 1 -0.000015464 -0.000001297 0.000016786 12 1 0.000009720 -0.000000924 -0.000011301 13 1 0.000029842 -0.000000792 -0.000042697 14 1 0.000029832 0.000000792 -0.000042687 15 16 -0.000593194 -0.000000054 0.001027161 16 1 0.000036947 -0.000001006 -0.000048419 17 1 0.000036961 0.000001009 -0.000048440 18 8 -0.000795387 0.000000044 0.000616813 19 8 -0.000034688 0.000000031 0.000163734 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027161 RMS 0.000248173 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 = 0.004843261 at pt 95 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.79379 # 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 0.825772 0.744189 -0.866396 2 6 0 0.825770 -0.744198 -0.866393 3 6 0 1.910265 -1.416551 -0.130282 4 6 0 2.872414 -0.729149 0.514201 5 6 0 2.872417 0.729140 0.514197 6 6 0 1.910270 1.416542 -0.130289 7 6 0 -0.112234 1.471365 -1.496773 8 6 0 -0.112236 -1.471373 -1.496769 9 1 0 1.896230 -2.506716 -0.136146 10 1 0 3.674576 -1.229092 1.055561 11 1 0 3.674581 1.229083 1.055553 12 1 0 1.896239 2.506707 -0.136160 13 1 0 -0.121817 2.551634 -1.501211 14 1 0 -0.121823 -2.551643 -1.501204 15 16 0 -2.005756 -0.000002 0.688457 16 1 0 -0.925292 1.045557 -2.068452 17 1 0 -0.925292 -1.045565 -2.068452 18 8 0 -1.651296 0.000033 2.047191 19 8 0 -3.156436 -0.000001 -0.119540 --------------------------------------------------------------------- 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 2.137235 3.487610 4.664257 4.877586 4.043364 14 H 3.487610 2.137235 2.701341 4.043364 4.877586 15 S 3.314957 3.314955 4.244074 4.935439 4.935442 16 H 2.145224 2.777478 4.225975 4.923642 4.603563 17 H 2.777478 2.145224 3.454637 4.603563 4.923642 18 O 3.895975 3.895986 4.408266 4.831740 4.831733 19 O 4.119416 4.119415 5.261006 6.105761 6.105762 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 2.701340 1.080321 4.023022 5.614519 5.936630 14 H 4.664257 4.023022 1.080321 2.436788 4.764329 15 S 4.244078 3.244315 3.244313 4.710528 5.823367 16 H 3.454637 1.081293 2.706071 4.930866 6.007685 17 H 4.225975 2.706071 1.081293 3.718838 5.563446 18 O 4.408250 4.134393 4.134416 4.861655 5.555087 19 O 5.261009 3.650871 3.650870 5.640330 7.039478 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 4.764328 2.436788 0.000000 14 H 5.936630 5.614519 5.103277 0.000000 15 S 5.823370 4.710536 3.854182 3.854179 0.000000 16 H 5.563446 3.718838 1.798779 3.729233 3.140246 17 H 6.007684 4.930865 3.729233 1.798779 3.140248 18 O 5.555077 4.861629 4.630457 4.630491 1.404208 19 O 7.039480 5.640336 4.198663 4.198661 1.406031 16 17 18 19 16 H 0.000000 17 H 2.091122 0.000000 18 O 4.307983 4.308002 0.000000 19 O 3.141569 3.141571 2.638213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532691 0.6048580 0.5970314 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3825951380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118264840880E-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=6.40D-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= 56 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 0.000222308 0.000005122 -0.000294302 2 6 0.000222329 -0.000005127 -0.000294341 3 6 0.000103222 0.000008325 -0.000109338 4 6 -0.000031826 -0.000005418 0.000067915 5 6 -0.000031818 0.000005421 0.000067897 6 6 0.000103211 -0.000008330 -0.000109313 7 6 0.000336064 -0.000008585 -0.000451937 8 6 0.000336067 0.000008579 -0.000451930 9 1 0.000009315 0.000000889 -0.000010772 10 1 -0.000014584 0.000001247 0.000015496 11 1 -0.000014583 -0.000001246 0.000015492 12 1 0.000009311 -0.000000890 -0.000010766 13 1 0.000028724 -0.000000719 -0.000040606 14 1 0.000028738 0.000000718 -0.000040619 15 16 -0.000575710 -0.000000059 0.000993075 16 1 0.000035943 -0.000000835 -0.000046391 17 1 0.000035932 0.000000828 -0.000046372 18 8 -0.000775799 0.000000046 0.000592713 19 8 -0.000026845 0.000000032 0.000154102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993075 RMS 0.000239581 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 = 0.004971684 at pt 95 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03809 # 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 0.831187 0.744179 -0.873538 2 6 0 0.831185 -0.744188 -0.873536 3 6 0 1.912680 -1.416543 -0.133006 4 6 0 2.871841 -0.729151 0.515922 5 6 0 2.871843 0.729142 0.515918 6 6 0 1.912684 1.416534 -0.133013 7 6 0 -0.104150 1.471286 -1.507886 8 6 0 -0.104152 -1.471295 -1.507882 9 1 0 1.898898 -2.506707 -0.139279 10 1 0 3.671619 -1.229085 1.060795 11 1 0 3.671624 1.229076 1.060788 12 1 0 1.898906 2.506698 -0.139290 13 1 0 -0.113579 2.551524 -1.512948 14 1 0 -0.113584 -2.551533 -1.512940 15 16 0 -2.010985 -0.000002 0.697429 16 1 0 -0.915470 1.045108 -2.081732 17 1 0 -0.915471 -1.045117 -2.081730 18 8 0 -1.665409 0.000034 2.058479 19 8 0 -3.157129 0.000000 -0.116975 --------------------------------------------------------------------- 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 2.137269 3.487570 4.664281 4.877691 4.043528 14 H 3.487570 2.137269 2.701511 4.043528 4.877691 15 S 3.331618 3.331617 4.253393 4.940302 4.940304 16 H 2.145017 2.777071 4.225600 4.923365 4.603408 17 H 2.777071 2.145017 3.454551 4.603408 4.923365 18 O 3.922176 3.922188 4.428545 4.847456 4.847448 19 O 4.127088 4.127087 5.264012 6.105793 6.105794 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 2.701511 1.080290 4.022833 5.614510 5.936740 14 H 4.664281 4.022833 1.080290 2.437015 4.764530 15 S 4.253397 3.265596 3.265594 4.719198 5.825347 16 H 3.454551 1.081281 2.705518 4.930434 6.007397 17 H 4.225600 2.705518 1.081281 3.718876 5.563336 18 O 4.428528 4.161859 4.161882 4.880386 5.566864 19 O 5.264014 3.663332 3.663332 5.643358 7.037727 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 4.764530 2.437015 0.000000 14 H 5.936740 5.614510 5.103056 0.000000 15 S 5.825350 4.719204 3.872492 3.872488 0.000000 16 H 5.563336 3.718876 1.798842 3.728588 3.164828 17 H 6.007397 4.930434 3.728588 1.798842 3.164828 18 O 5.566852 4.880358 4.655466 4.655501 1.404237 19 O 7.037729 5.643362 4.209776 4.209775 1.406024 16 17 18 19 16 H 0.000000 17 H 2.090225 0.000000 18 O 4.335427 4.335444 0.000000 19 O 3.158727 3.158728 2.637770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441365 0.6032019 0.5940577 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0933895505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119325716474E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 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 0.000214465 0.000005065 -0.000282284 2 6 0.000214453 -0.000005075 -0.000282256 3 6 0.000099840 0.000008081 -0.000105683 4 6 -0.000028654 -0.000005180 0.000061261 5 6 -0.000028668 0.000005178 0.000061286 6 6 0.000099837 -0.000008082 -0.000105695 7 6 0.000324400 -0.000008200 -0.000432411 8 6 0.000324421 0.000008188 -0.000432440 9 1 0.000008947 0.000000859 -0.000010302 10 1 -0.000013804 0.000001202 0.000014338 11 1 -0.000013807 -0.000001203 0.000014343 12 1 0.000008950 -0.000000859 -0.000010306 13 1 0.000027692 -0.000000659 -0.000038699 14 1 0.000027680 0.000000659 -0.000038690 15 16 -0.000558766 -0.000000062 0.000960905 16 1 0.000034937 -0.000000687 -0.000044420 17 1 0.000034951 0.000000692 -0.000044441 18 8 -0.000757276 0.000000049 0.000569843 19 8 -0.000019596 0.000000033 0.000145651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960905 RMS 0.000231511 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 = 0.005120515 at pt 95 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.28239 # 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 0.836606 0.744169 -0.880638 2 6 0 0.836604 -0.744178 -0.880635 3 6 0 1.915106 -1.416535 -0.135736 4 6 0 2.871316 -0.729153 0.517540 5 6 0 2.871319 0.729144 0.517536 6 6 0 1.915111 1.416526 -0.135743 7 6 0 -0.096068 1.471214 -1.518908 8 6 0 -0.096070 -1.471223 -1.518906 9 1 0 1.901563 -2.506696 -0.142388 10 1 0 3.668734 -1.229078 1.065860 11 1 0 3.668739 1.229069 1.065853 12 1 0 1.901572 2.506687 -0.142401 13 1 0 -0.105353 2.551420 -1.524540 14 1 0 -0.105358 -2.551430 -1.524533 15 16 0 -2.016236 -0.000003 0.706421 16 1 0 -0.905613 1.044693 -2.094980 17 1 0 -0.905612 -1.044702 -2.094981 18 8 0 -1.679680 0.000035 2.069761 19 8 0 -3.157726 0.000001 -0.114486 --------------------------------------------------------------------- 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 2.137301 3.487530 4.664301 4.877788 4.043679 14 H 3.487530 2.137301 2.701670 4.043679 4.877788 15 S 3.348320 3.348318 4.262773 4.945250 4.945252 16 H 2.144824 2.776692 4.225250 4.923107 4.603262 17 H 2.776691 2.144824 3.454469 4.603262 4.923107 18 O 3.948453 3.948465 4.448974 4.863401 4.863393 19 O 4.134666 4.134665 5.266939 6.105773 6.105774 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 4.659303 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 4.659303 5.013384 4.305658 13 H 2.701670 1.080261 4.022658 5.614500 5.936840 14 H 4.664301 4.022658 1.080261 2.437224 4.764716 15 S 4.262778 3.286885 3.286883 4.727910 5.827409 16 H 3.454469 1.081269 2.705006 4.930033 6.007129 17 H 4.225250 2.705006 1.081269 3.718909 5.563232 18 O 4.448957 4.189361 4.189385 4.899245 5.578895 19 O 5.266941 3.675680 3.675681 5.646301 7.035936 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 4.764716 2.437224 0.000000 14 H 5.936840 5.614500 5.102850 0.000000 15 S 5.827413 4.727918 3.890812 3.890808 0.000000 16 H 5.563232 3.718909 1.798901 3.727991 3.189470 17 H 6.007128 4.930033 3.727990 1.798901 3.189472 18 O 5.578883 4.899217 4.680499 4.680535 1.404267 19 O 7.035938 5.646304 4.220779 4.220779 1.406019 16 17 18 19 16 H 0.000000 17 H 2.089395 0.000000 18 O 4.362976 4.362996 0.000000 19 O 3.175807 3.175811 2.637339 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351890 0.6015191 0.5910914 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8061396981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000370 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120349515644E-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=6.42D-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= 56 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 -0.000270960 2 6 0.000207043 -0.000005019 -0.000270998 3 6 0.000096716 0.000007857 -0.000102366 4 6 -0.000025913 -0.000004989 0.000055325 5 6 -0.000025903 0.000004990 0.000055304 6 6 0.000096704 -0.000007862 -0.000102340 7 6 0.000313221 -0.000007880 -0.000414021 8 6 0.000313224 0.000007876 -0.000414016 9 1 0.000008622 0.000000832 -0.000009897 10 1 -0.000013107 0.000001163 0.000013294 11 1 -0.000013106 -0.000001162 0.000013291 12 1 0.000008618 -0.000000833 -0.000009892 13 1 0.000026675 -0.000000612 -0.000036901 14 1 0.000026691 0.000000611 -0.000036913 15 16 -0.000542146 -0.000000066 0.000930196 16 1 0.000033961 -0.000000576 -0.000042560 17 1 0.000033949 0.000000567 -0.000042541 18 8 -0.000739494 0.000000051 0.000547905 19 8 -0.000012780 0.000000035 0.000138091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930196 RMS 0.000223830 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 = 0.005292754 at pt 95 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52669 # 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 0.842029 0.744158 -0.887696 2 6 0 0.842028 -0.744167 -0.887694 3 6 0 1.917545 -1.416527 -0.138475 4 6 0 2.870835 -0.729155 0.519061 5 6 0 2.870838 0.729146 0.519057 6 6 0 1.917549 1.416518 -0.138482 7 6 0 -0.087989 1.471146 -1.529843 8 6 0 -0.087991 -1.471155 -1.529840 9 1 0 1.904231 -2.506685 -0.145485 10 1 0 3.665914 -1.229071 1.070765 11 1 0 3.665919 1.229062 1.070758 12 1 0 1.904238 2.506676 -0.145496 13 1 0 -0.097144 2.551323 -1.535996 14 1 0 -0.097147 -2.551333 -1.535990 15 16 0 -2.021504 -0.000004 0.715431 16 1 0 -0.895728 1.044305 -2.108190 17 1 0 -0.895728 -1.044315 -2.108189 18 8 0 -1.694109 0.000036 2.081035 19 8 0 -3.158223 0.000001 -0.112067 --------------------------------------------------------------------- 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 2.137331 3.487492 4.664318 4.877878 4.043821 14 H 3.487492 2.137331 2.701817 4.043821 4.877878 15 S 3.365058 3.365057 4.272213 4.950274 4.950276 16 H 2.144643 2.776336 4.224923 4.922866 4.603126 17 H 2.776336 2.144643 3.454391 4.603126 4.922866 18 O 3.974805 3.974818 4.469554 4.879569 4.879561 19 O 4.142148 4.142148 5.269788 6.105697 6.105698 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 2.701817 1.080234 4.022494 5.614488 5.936934 14 H 4.664318 4.022494 1.080234 2.437419 4.764890 15 S 4.272217 3.308174 3.308172 4.736668 5.829545 16 H 3.454391 1.081259 2.704528 4.929657 6.006877 17 H 4.224923 2.704528 1.081259 3.718939 5.563134 18 O 4.469535 4.216897 4.216922 4.918240 5.591171 19 O 5.269789 3.687912 3.687914 5.649162 7.034100 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 H 4.764890 2.437419 0.000000 14 H 5.936934 5.614488 5.102656 0.000000 15 S 5.829549 4.736675 3.909138 3.909134 0.000000 16 H 5.563135 3.718939 1.798957 3.727433 3.214155 17 H 6.006877 4.929657 3.727433 1.798957 3.214155 18 O 5.591159 4.918210 4.705558 4.705596 1.404301 19 O 7.034101 5.649164 4.231669 4.231672 1.406016 16 17 18 19 16 H 0.000000 17 H 2.088621 0.000000 18 O 4.390616 4.390635 0.000000 19 O 3.192799 3.192802 2.636915 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264258 0.5998108 0.5881337 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5209229016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121337919968E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-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= 56 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 0.000199925 0.000004957 -0.000260281 2 6 0.000199914 -0.000004967 -0.000260255 3 6 0.000093756 0.000007656 -0.000099223 4 6 -0.000023473 -0.000004842 0.000049880 5 6 -0.000023489 0.000004840 0.000049908 6 6 0.000093753 -0.000007657 -0.000099239 7 6 0.000302329 -0.000007609 -0.000396421 8 6 0.000302352 0.000007597 -0.000396449 9 1 0.000008320 0.000000809 -0.000009525 10 1 -0.000012468 0.000001127 0.000012324 11 1 -0.000012469 -0.000001127 0.000012327 12 1 0.000008321 -0.000000809 -0.000009529 13 1 0.000025712 -0.000000574 -0.000035220 14 1 0.000025699 0.000000574 -0.000035212 15 16 -0.000525682 -0.000000071 0.000900561 16 1 0.000032959 -0.000000472 -0.000040722 17 1 0.000032973 0.000000479 -0.000040742 18 8 -0.000722181 0.000000054 0.000526629 19 8 -0.000006250 0.000000036 0.000131189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900561 RMS 0.000216429 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 = 0.005492462 at pt 95 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.77099 # 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 0.847457 0.744147 -0.894716 2 6 0 0.847455 -0.744156 -0.894714 3 6 0 1.919996 -1.416518 -0.141226 4 6 0 2.870396 -0.729156 0.520491 5 6 0 2.870398 0.729147 0.520487 6 6 0 1.920001 1.416508 -0.141234 7 6 0 -0.079918 1.471081 -1.540687 8 6 0 -0.079920 -1.471091 -1.540685 9 1 0 1.906901 -2.506674 -0.148574 10 1 0 3.663154 -1.229064 1.075521 11 1 0 3.663159 1.229055 1.075514 12 1 0 1.906910 2.506665 -0.148587 13 1 0 -0.088952 2.551231 -1.547319 14 1 0 -0.088956 -2.551240 -1.547313 15 16 0 -2.026787 -0.000004 0.724460 16 1 0 -0.885827 1.043942 -2.121344 17 1 0 -0.885826 -1.043952 -2.121346 18 8 0 -1.708697 0.000037 2.092297 19 8 0 -3.158618 0.000002 -0.109712 --------------------------------------------------------------------- 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 2.137359 3.487453 4.664332 4.877962 4.043954 14 H 3.487453 2.137360 2.701956 4.043954 4.877963 15 S 3.381829 3.381827 4.281707 4.955367 4.955369 16 H 2.144473 2.776002 4.224615 4.922639 4.602998 17 H 2.776001 2.144473 3.454318 4.602998 4.922639 18 O 4.001234 4.001247 4.490286 4.895956 4.895948 19 O 4.149532 4.149533 5.272555 6.105557 6.105558 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 2.701956 1.080208 4.022337 5.614474 5.937021 14 H 4.664333 4.022337 1.080208 2.437602 4.765054 15 S 4.281713 3.329456 3.329454 4.745470 5.831746 16 H 3.454318 1.081249 2.704079 4.929303 6.006641 17 H 4.224615 2.704078 1.081249 3.718966 5.563042 18 O 4.490267 4.244463 4.244490 4.937374 5.603688 19 O 5.272556 3.700020 3.700024 5.651939 7.032208 11 12 13 14 15 11 H 0.000000 12 H 2.493014 0.000000 13 H 4.765054 2.437602 0.000000 14 H 5.937021 5.614474 5.102471 0.000000 15 S 5.831750 4.745479 3.927465 3.927460 0.000000 16 H 5.563042 3.718966 1.799009 3.726909 3.238860 17 H 6.006641 4.929303 3.726909 1.799009 3.238862 18 O 5.603675 4.937343 4.730642 4.730681 1.404336 19 O 7.032209 5.651941 4.242444 4.242447 1.406017 16 17 18 19 16 H 0.000000 17 H 2.087894 0.000000 18 O 4.418329 4.418350 0.000000 19 O 3.209681 3.209687 2.636497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178461 0.5980779 0.5851855 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2378126025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000373 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122292118938E-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=6.44D-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= 56 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 0.000192988 0.000004895 -0.000249930 2 6 0.000193005 -0.000004897 -0.000249966 3 6 0.000090926 0.000007457 -0.000096291 4 6 -0.000021303 -0.000004676 0.000044915 5 6 -0.000021293 0.000004677 0.000044894 6 6 0.000090915 -0.000007462 -0.000096265 7 6 0.000291626 -0.000007371 -0.000379466 8 6 0.000291629 0.000007368 -0.000379461 9 1 0.000008040 0.000000788 -0.000009190 10 1 -0.000011880 0.000001094 0.000011428 11 1 -0.000011879 -0.000001093 0.000011426 12 1 0.000008036 -0.000000788 -0.000009184 13 1 0.000024751 -0.000000542 -0.000033606 14 1 0.000024768 0.000000541 -0.000033617 15 16 -0.000509279 -0.000000076 0.000871697 16 1 0.000031967 -0.000000396 -0.000038963 17 1 0.000031956 0.000000387 -0.000038946 18 8 -0.000705113 0.000000055 0.000505752 19 8 0.000000141 0.000000039 0.000124772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871697 RMS 0.000209218 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 = 0.005718080 at pt 95 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01529 # 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 0.852887 0.744135 -0.901699 2 6 0 0.852886 -0.744144 -0.901697 3 6 0 1.922462 -1.416508 -0.143993 4 6 0 2.869995 -0.729157 0.521832 5 6 0 2.869997 0.729149 0.521829 6 6 0 1.922466 1.416499 -0.143999 7 6 0 -0.071858 1.471018 -1.551442 8 6 0 -0.071860 -1.471028 -1.551439 9 1 0 1.909580 -2.506662 -0.151665 10 1 0 3.660451 -1.229057 1.080133 11 1 0 3.660455 1.229049 1.080127 12 1 0 1.909587 2.506653 -0.151676 13 1 0 -0.080783 2.551142 -1.558515 14 1 0 -0.080785 -2.551152 -1.558509 15 16 0 -2.032079 -0.000005 0.733506 16 1 0 -0.875916 1.043598 -2.134436 17 1 0 -0.875916 -1.043609 -2.134436 18 8 0 -1.723447 0.000038 2.103547 19 8 0 -3.158904 0.000003 -0.107423 --------------------------------------------------------------------- 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 2.137386 3.487414 4.664344 4.878042 4.044081 14 H 3.487414 2.137386 2.702087 4.044080 4.878042 15 S 3.398628 3.398626 4.291257 4.960524 4.960526 16 H 2.144314 2.775685 4.224323 4.922426 4.602878 17 H 2.775685 2.144314 3.454249 4.602878 4.922426 18 O 4.027739 4.027753 4.511175 4.912561 4.912551 19 O 4.156811 4.156813 5.275237 6.105347 6.105347 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 2.702087 1.080184 4.022187 5.614459 5.937104 14 H 4.664344 4.022187 1.080184 2.437774 4.765209 15 S 4.291262 3.350725 3.350723 4.754318 5.834006 16 H 3.454249 1.081240 2.703653 4.928968 6.006417 17 H 4.224323 2.703653 1.081240 3.718991 5.562955 18 O 4.511154 4.272057 4.272084 4.956654 5.616441 19 O 5.275237 3.711998 3.712002 5.654632 7.030255 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 4.765209 2.437775 0.000000 14 H 5.937103 5.614459 5.102294 0.000000 15 S 5.834010 4.754326 3.945791 3.945786 0.000000 16 H 5.562955 3.718991 1.799058 3.726413 3.263573 17 H 6.006417 4.928968 3.726413 1.799058 3.263573 18 O 5.616427 4.956620 4.755752 4.755793 1.404375 19 O 7.030255 5.654632 4.253094 4.253100 1.406021 16 17 18 19 16 H 0.000000 17 H 2.087207 0.000000 18 O 4.446103 4.446123 0.000000 19 O 3.226439 3.226444 2.636082 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094492 0.5963212 0.5822479 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9568827115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123212903047E-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=6.45D-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= 56 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 0.000186189 0.000004804 -0.000239923 2 6 0.000186181 -0.000004815 -0.000239901 3 6 0.000088167 0.000007270 -0.000093412 4 6 -0.000019297 -0.000004537 0.000040246 5 6 -0.000019311 0.000004536 0.000040270 6 6 0.000088163 -0.000007271 -0.000093427 7 6 0.000280979 -0.000007151 -0.000362912 8 6 0.000281003 0.000007138 -0.000362942 9 1 0.000007768 0.000000767 -0.000008868 10 1 -0.000011324 0.000001065 0.000010578 11 1 -0.000011324 -0.000001066 0.000010579 12 1 0.000007770 -0.000000767 -0.000008873 13 1 0.000023825 -0.000000515 -0.000032065 14 1 0.000023812 0.000000515 -0.000032059 15 16 -0.000492784 -0.000000080 0.000843285 16 1 0.000030928 -0.000000318 -0.000037198 17 1 0.000030941 0.000000326 -0.000037217 18 8 -0.000688099 0.000000056 0.000485182 19 8 0.000006413 0.000000041 0.000118658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843285 RMS 0.000202124 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 = 0.005962865 at pt 95 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25959 # 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 0.858320 0.744123 -0.908646 2 6 0 0.858319 -0.744132 -0.908644 3 6 0 1.924942 -1.416499 -0.146776 4 6 0 2.869631 -0.729158 0.523088 5 6 0 2.869633 0.729149 0.523084 6 6 0 1.924946 1.416489 -0.146783 7 6 0 -0.063814 1.470958 -1.562104 8 6 0 -0.063814 -1.470968 -1.562102 9 1 0 1.912268 -2.506650 -0.154760 10 1 0 3.657802 -1.229051 1.084607 11 1 0 3.657806 1.229042 1.084600 12 1 0 1.912275 2.506641 -0.154772 13 1 0 -0.072637 2.551056 -1.569585 14 1 0 -0.072639 -2.551066 -1.569580 15 16 0 -2.037378 -0.000006 0.742569 16 1 0 -0.866008 1.043272 -2.147450 17 1 0 -0.866006 -1.043282 -2.147453 18 8 0 -1.738362 0.000040 2.114783 19 8 0 -3.159076 0.000004 -0.105198 --------------------------------------------------------------------- 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 2.137412 3.487376 4.664354 4.878117 4.044201 14 H 3.487376 2.137412 2.702211 4.044201 4.878117 15 S 3.415451 3.415449 4.300857 4.965740 4.965743 16 H 2.144163 2.775385 4.224047 4.922224 4.602765 17 H 2.775385 2.144163 3.454184 4.602765 4.922223 18 O 4.054324 4.054338 4.532221 4.929383 4.929374 19 O 4.163978 4.163980 5.277826 6.105057 6.105057 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 2.702211 1.080161 4.022041 5.614443 5.937181 14 H 4.664354 4.022041 1.080160 2.437939 4.765357 15 S 4.300863 3.371974 3.371971 4.763210 5.836319 16 H 3.454184 1.081232 2.703248 4.928649 6.006206 17 H 4.224047 2.703248 1.081232 3.719016 5.562873 18 O 4.532200 4.299675 4.299705 4.976084 5.629433 19 O 5.277826 3.723832 3.723839 5.657234 7.028232 11 12 13 14 15 11 H 0.000000 12 H 2.493026 0.000000 13 H 4.765357 2.437938 0.000000 14 H 5.937181 5.614443 5.102123 0.000000 15 S 5.836324 4.763220 3.964112 3.964106 0.000000 16 H 5.562873 3.719015 1.799105 3.725941 3.288274 17 H 6.006206 4.928649 3.725941 1.799105 3.288277 18 O 5.629419 4.976051 4.780889 4.780932 1.404416 19 O 7.028232 5.657234 4.263614 4.263621 1.406028 16 17 18 19 16 H 0.000000 17 H 2.086554 0.000000 18 O 4.473921 4.473945 0.000000 19 O 3.243048 3.243057 2.635668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012348 0.5945417 0.5793217 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6782032651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000375 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124100749305E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 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 0.000179401 0.000004740 -0.000230042 2 6 0.000179418 -0.000004740 -0.000230077 3 6 0.000085456 0.000007093 -0.000090624 4 6 -0.000017448 -0.000004426 0.000035881 5 6 -0.000017440 0.000004426 0.000035862 6 6 0.000085447 -0.000007096 -0.000090600 7 6 0.000270348 -0.000006939 -0.000346680 8 6 0.000270352 0.000006937 -0.000346677 9 1 0.000007515 0.000000748 -0.000008572 10 1 -0.000010792 0.000001036 0.000009770 11 1 -0.000010793 -0.000001035 0.000009771 12 1 0.000007510 -0.000000749 -0.000008565 13 1 0.000022872 -0.000000495 -0.000030549 14 1 0.000022887 0.000000493 -0.000030557 15 16 -0.000476180 -0.000000086 0.000815157 16 1 0.000029888 -0.000000266 -0.000035490 17 1 0.000029879 0.000000256 -0.000035476 18 8 -0.000670999 0.000000059 0.000464727 19 8 0.000012679 0.000000044 0.000112740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815157 RMS 0.000195093 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 = 0.006242991 at pt 95 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.50389 # 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 0.863753 0.744110 -0.915556 2 6 0 0.863752 -0.744120 -0.915554 3 6 0 1.927438 -1.416489 -0.149580 4 6 0 2.869305 -0.729159 0.524258 5 6 0 2.869307 0.729150 0.524254 6 6 0 1.927442 1.416480 -0.149585 7 6 0 -0.055788 1.470898 -1.572672 8 6 0 -0.055788 -1.470908 -1.572670 9 1 0 1.914968 -2.506638 -0.157865 10 1 0 3.655208 -1.229045 1.088942 11 1 0 3.655212 1.229036 1.088936 12 1 0 1.914974 2.506629 -0.157875 13 1 0 -0.064520 2.550973 -1.580531 14 1 0 -0.064521 -2.550983 -1.580527 15 16 0 -2.042681 -0.000007 0.751650 16 1 0 -0.856110 1.042960 -2.160380 17 1 0 -0.856108 -1.042971 -2.160380 18 8 0 -1.753448 0.000041 2.126004 19 8 0 -3.159124 0.000005 -0.103041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527119 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 2.527119 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 2.137437 3.487337 4.664362 4.878189 4.044316 14 H 3.487337 2.137437 2.702330 4.044316 4.878189 15 S 3.432295 3.432292 4.310509 4.971014 4.971017 16 H 2.144021 2.775098 4.223783 4.922032 4.602658 17 H 2.775098 2.144021 3.454123 4.602658 4.922031 18 O 4.080989 4.081003 4.553434 4.946429 4.946419 19 O 4.171021 4.171023 5.280316 6.104682 6.104681 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 2.702330 1.080139 4.021898 5.614426 5.937255 14 H 4.664362 4.021898 1.080139 2.438095 4.765498 15 S 4.310515 3.393196 3.393193 4.772149 5.838685 16 H 3.454123 1.081224 2.702860 4.928345 6.006004 17 H 4.223783 2.702860 1.081224 3.719039 5.562796 18 O 4.553411 4.327317 4.327347 4.995676 5.642668 19 O 5.280314 3.735510 3.735517 5.659742 7.026131 11 12 13 14 15 11 H 0.000000 12 H 2.493032 0.000000 13 H 4.765498 2.438096 0.000000 14 H 5.937255 5.614426 5.101956 0.000000 15 S 5.838690 4.772159 3.982423 3.982417 0.000000 16 H 5.562796 3.719039 1.799150 3.725489 3.312952 17 H 6.006004 4.928345 3.725489 1.799150 3.312952 18 O 5.642653 4.995639 4.806052 4.806097 1.404460 19 O 7.026130 5.659739 4.273990 4.273999 1.406037 16 17 18 19 16 H 0.000000 17 H 2.085931 0.000000 18 O 4.501776 4.501798 0.000000 19 O 3.259489 3.259497 2.635256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932029 0.5927399 0.5764079 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4018461734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124955898808E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 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 0.000004636 -0.000220307 2 6 0.000172628 -0.000004646 -0.000220292 3 6 0.000082758 0.000006916 -0.000087825 4 6 -0.000015662 -0.000004311 0.000031690 5 6 -0.000015673 0.000004311 0.000031708 6 6 0.000082745 -0.000006917 -0.000087824 7 6 0.000259623 -0.000006732 -0.000330603 8 6 0.000259645 0.000006720 -0.000330627 9 1 0.000007262 0.000000730 -0.000008280 10 1 -0.000010274 0.000001009 0.000008991 11 1 -0.000010275 -0.000001009 0.000008992 12 1 0.000007262 -0.000000730 -0.000008281 13 1 0.000021949 -0.000000474 -0.000029086 14 1 0.000021943 0.000000473 -0.000029085 15 16 -0.000459431 -0.000000104 0.000787146 16 1 0.000028797 -0.000000207 -0.000033766 17 1 0.000028803 0.000000213 -0.000033776 18 8 -0.000653709 0.000000065 0.000444286 19 8 0.000018978 0.000000056 0.000106939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787146 RMS 0.000188083 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 = 0.006553572 at pt 143 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74819 # 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 0.869185 0.744097 -0.922428 2 6 0 0.869184 -0.744107 -0.922426 3 6 0 1.929950 -1.416479 -0.152403 4 6 0 2.869017 -0.729160 0.525341 5 6 0 2.869019 0.729151 0.525338 6 6 0 1.929954 1.416470 -0.152409 7 6 0 -0.047786 1.470839 -1.583141 8 6 0 -0.047786 -1.470850 -1.583141 9 1 0 1.917681 -2.506626 -0.160982 10 1 0 3.652671 -1.229038 1.093140 11 1 0 3.652674 1.229030 1.093134 12 1 0 1.917687 2.506617 -0.160993 13 1 0 -0.056434 2.550891 -1.591353 14 1 0 -0.056435 -2.550902 -1.591350 15 16 0 -2.047986 -0.000009 0.760749 16 1 0 -0.846232 1.042661 -2.173209 17 1 0 -0.846230 -1.042672 -2.173211 18 8 0 -1.768711 0.000043 2.137210 19 8 0 -3.159038 0.000006 -0.100958 --------------------------------------------------------------------- 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 2.137460 3.487298 4.664368 4.878257 4.044427 14 H 3.487298 2.137460 2.702445 4.044427 4.878257 15 S 3.449154 3.449151 4.320210 4.976344 4.976347 16 H 2.143886 2.774824 4.223531 4.921849 4.602557 17 H 2.774824 2.143886 3.454066 4.602557 4.921848 18 O 4.107736 4.107751 4.574818 4.963706 4.963695 19 O 4.177926 4.177929 5.282696 6.104210 6.104209 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 2.702445 1.080118 4.021759 5.614408 5.937325 14 H 4.664368 4.021759 1.080118 2.438246 4.765634 15 S 4.320217 3.414384 3.414381 4.781134 5.841103 16 H 3.454066 1.081218 2.702487 4.928054 6.005812 17 H 4.223531 2.702486 1.081218 3.719063 5.562723 18 O 4.574794 4.354978 4.355010 5.015432 5.656156 19 O 5.282694 3.747013 3.747022 5.662145 7.023944 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 H 4.765634 2.438246 0.000000 14 H 5.937325 5.614408 5.101793 0.000000 15 S 5.841108 4.781145 4.000719 4.000713 0.000000 16 H 5.562723 3.719063 1.799193 3.725055 3.337586 17 H 6.005812 4.928054 3.725055 1.799193 3.337587 18 O 5.656140 5.015394 4.831242 4.831290 1.404506 19 O 7.023943 5.662141 4.284209 4.284221 1.406050 16 17 18 19 16 H 0.000000 17 H 2.085333 0.000000 18 O 4.529649 4.529675 0.000000 19 O 3.275733 3.275743 2.634844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853537 0.5909164 0.5735072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1278845396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125778426089E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 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 0.000165773 0.000004554 -0.000210553 2 6 0.000165788 -0.000004557 -0.000210582 3 6 0.000080083 0.000006739 -0.000085079 4 6 -0.000013950 -0.000004210 0.000027712 5 6 -0.000013948 0.000004208 0.000027707 6 6 0.000080070 -0.000006741 -0.000085060 7 6 0.000248830 -0.000006518 -0.000314693 8 6 0.000248837 0.000006515 -0.000314693 9 1 0.000007009 0.000000712 -0.000007990 10 1 -0.000009761 0.000000980 0.000008240 11 1 -0.000009761 -0.000000981 0.000008240 12 1 0.000007008 -0.000000712 -0.000007985 13 1 0.000020996 -0.000000456 -0.000027623 14 1 0.000021003 0.000000455 -0.000027627 15 16 -0.000442511 -0.000000113 0.000759120 16 1 0.000027687 -0.000000165 -0.000032074 17 1 0.000027683 0.000000160 -0.000032067 18 8 -0.000636169 0.000000074 0.000423779 19 8 0.000025333 0.000000055 0.000101227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759120 RMS 0.000181071 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 = 0.006905041 at pt 143 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.99249 # 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 0.874613 0.744084 -0.929261 2 6 0 0.874612 -0.744094 -0.929260 3 6 0 1.932480 -1.416470 -0.155250 4 6 0 2.868770 -0.729160 0.526336 5 6 0 2.868771 0.729151 0.526333 6 6 0 1.932483 1.416460 -0.155255 7 6 0 -0.039813 1.470781 -1.593510 8 6 0 -0.039813 -1.470792 -1.593509 9 1 0 1.920411 -2.506614 -0.164116 10 1 0 3.650193 -1.229032 1.097197 11 1 0 3.650196 1.229024 1.097191 12 1 0 1.920415 2.506605 -0.164125 13 1 0 -0.048385 2.550812 -1.602049 14 1 0 -0.048385 -2.550823 -1.602047 15 16 0 -2.053290 -0.000010 0.769868 16 1 0 -0.836384 1.042373 -2.185928 17 1 0 -0.836382 -1.042385 -2.185930 18 8 0 -1.784160 0.000045 2.148398 19 8 0 -3.158807 0.000008 -0.098952 --------------------------------------------------------------------- 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 2.137483 3.487259 4.664373 4.878322 4.044534 14 H 3.487259 2.137483 2.702555 4.044534 4.878322 15 S 3.466025 3.466022 4.329961 4.981730 4.981734 16 H 2.143759 2.774562 4.223289 4.921674 4.602461 17 H 2.774562 2.143758 3.454012 4.602461 4.921674 18 O 4.134568 4.134584 4.596381 4.981222 4.981211 19 O 4.184679 4.184683 5.284958 6.103634 6.103633 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 4.658896 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 2.702555 1.080098 4.021622 5.614389 5.937392 14 H 4.664373 4.021622 1.080098 2.438391 4.765766 15 S 4.329968 3.435531 3.435526 4.790166 5.843574 16 H 3.454012 1.081212 2.702127 4.927774 6.005628 17 H 4.223289 2.702126 1.081212 3.719087 5.562654 18 O 4.596355 4.382657 4.382690 5.035365 5.669907 19 O 5.284954 3.758324 3.758334 5.664437 7.021666 11 12 13 14 15 11 H 0.000000 12 H 2.493045 0.000000 13 H 4.765766 2.438391 0.000000 14 H 5.937392 5.614389 5.101634 0.000000 15 S 5.843579 4.790177 4.018996 4.018989 0.000000 16 H 5.562654 3.719087 1.799234 3.724637 3.362166 17 H 6.005628 4.927774 3.724637 1.799234 3.362165 18 O 5.669890 5.035324 4.856458 4.856508 1.404555 19 O 7.021664 5.664431 4.294255 4.294270 1.406064 16 17 18 19 16 H 0.000000 17 H 2.084758 0.000000 18 O 4.557534 4.557559 0.000000 19 O 3.291754 3.291765 2.634433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776882 0.5890717 0.5706205 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8563932423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126568300125E-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=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 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 0.000158887 0.000004435 -0.000200875 2 6 0.000158879 -0.000004444 -0.000200856 3 6 0.000077363 0.000006552 -0.000082253 4 6 -0.000012228 -0.000004087 0.000023841 5 6 -0.000012242 0.000004086 0.000023863 6 6 0.000077360 -0.000006555 -0.000082260 7 6 0.000237875 -0.000006299 -0.000298806 8 6 0.000237901 0.000006290 -0.000298838 9 1 0.000006764 0.000000692 -0.000007704 10 1 -0.000009249 0.000000954 0.000007507 11 1 -0.000009248 -0.000000953 0.000007504 12 1 0.000006765 -0.000000692 -0.000007710 13 1 0.000020056 -0.000000439 -0.000026196 14 1 0.000020051 0.000000439 -0.000026196 15 16 -0.000425483 -0.000000120 0.000731044 16 1 0.000026537 -0.000000118 -0.000030375 17 1 0.000026546 0.000000123 -0.000030388 18 8 -0.000618313 0.000000078 0.000403149 19 8 0.000031777 0.000000058 0.000095550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731044 RMS 0.000174039 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 = 0.007302236 at pt 143 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23679 # 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 0.880034 0.744071 -0.936052 2 6 0 0.880034 -0.744081 -0.936051 3 6 0 1.935028 -1.416460 -0.158121 4 6 0 2.868566 -0.729160 0.527240 5 6 0 2.868568 0.729151 0.527237 6 6 0 1.935031 1.416450 -0.158126 7 6 0 -0.031875 1.470724 -1.603769 8 6 0 -0.031873 -1.470735 -1.603770 9 1 0 1.923156 -2.506602 -0.167267 10 1 0 3.647780 -1.229026 1.101108 11 1 0 3.647784 1.229018 1.101102 12 1 0 1.923161 2.506593 -0.167277 13 1 0 -0.040377 2.550734 -1.612616 14 1 0 -0.040376 -2.550745 -1.612615 15 16 0 -2.058591 -0.000012 0.779008 16 1 0 -0.826578 1.042096 -2.198524 17 1 0 -0.826574 -1.042107 -2.198528 18 8 0 -1.799804 0.000047 2.159569 19 8 0 -3.158417 0.000009 -0.097033 --------------------------------------------------------------------- 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 2.137505 3.487220 4.664376 4.878385 4.044638 14 H 3.487220 2.137505 2.702661 4.044638 4.878385 15 S 3.482903 3.482899 4.339761 4.987176 4.987180 16 H 2.143637 2.774309 4.223057 4.921507 4.602370 17 H 2.774309 2.143637 3.453961 4.602370 4.921507 18 O 4.161487 4.161504 4.618132 4.998992 4.998980 19 O 4.191261 4.191265 5.287087 6.102944 6.102943 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 5.305175 4.305573 2.458044 12 H 1.090245 2.637935 4.658842 5.013195 4.305573 13 H 2.702661 1.080080 4.021488 5.614369 5.937456 14 H 4.664376 4.021487 1.080080 2.438532 4.765892 15 S 4.339770 3.456627 3.456623 4.799244 5.846101 16 H 3.453961 1.081207 2.701779 4.927504 6.005452 17 H 4.223057 2.701778 1.081207 3.719110 5.562588 18 O 4.618105 4.410349 4.410385 5.055480 5.683936 19 O 5.287083 3.769419 3.769432 5.666605 7.019287 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 H 4.765892 2.438531 0.000000 14 H 5.937456 5.614369 5.101479 0.000000 15 S 5.846108 4.799258 4.037247 4.037239 0.000000 16 H 5.562588 3.719110 1.799274 3.724233 3.386671 17 H 6.005452 4.927504 3.724232 1.799274 3.386673 18 O 5.683919 5.055438 4.881697 4.881751 1.404606 19 O 7.019285 5.666598 4.304110 4.304128 1.406082 16 17 18 19 16 H 0.000000 17 H 2.084204 0.000000 18 O 4.585412 4.585441 0.000000 19 O 3.307518 3.307534 2.634024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702078 0.5872062 0.5677484 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5874525917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127325436703E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 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 0.000151888 0.000004332 -0.000191125 2 6 0.000151903 -0.000004334 -0.000191156 3 6 0.000074647 0.000006361 -0.000079442 4 6 -0.000010521 -0.000003973 0.000020128 5 6 -0.000010516 0.000003972 0.000020116 6 6 0.000074639 -0.000006364 -0.000079425 7 6 0.000226817 -0.000006071 -0.000283015 8 6 0.000226829 0.000006069 -0.000283020 9 1 0.000006519 0.000000673 -0.000007428 10 1 -0.000008728 0.000000926 0.000006789 11 1 -0.000008732 -0.000000926 0.000006795 12 1 0.000006514 -0.000000673 -0.000007419 13 1 0.000019095 -0.000000422 -0.000024775 14 1 0.000019104 0.000000421 -0.000024779 15 16 -0.000408342 -0.000000129 0.000702850 16 1 0.000025369 -0.000000085 -0.000028702 17 1 0.000025363 0.000000079 -0.000028692 18 8 -0.000600143 0.000000082 0.000382376 19 8 0.000038294 0.000000062 0.000089926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702850 RMS 0.000166982 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 = 0.007754108 at pt 143 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.48109 # 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 0.885446 0.744057 -0.942798 2 6 0 0.885446 -0.744068 -0.942797 3 6 0 1.937596 -1.416450 -0.161017 4 6 0 2.868411 -0.729160 0.528048 5 6 0 2.868412 0.729151 0.528046 6 6 0 1.937598 1.416441 -0.161022 7 6 0 -0.023977 1.470667 -1.613916 8 6 0 -0.023976 -1.470679 -1.613916 9 1 0 1.925921 -2.506590 -0.170439 10 1 0 3.645441 -1.229020 1.104866 11 1 0 3.645444 1.229012 1.104861 12 1 0 1.925924 2.506581 -0.170447 13 1 0 -0.032415 2.550657 -1.623051 14 1 0 -0.032413 -2.550669 -1.623051 15 16 0 -2.063889 -0.000014 0.788170 16 1 0 -0.816823 1.041828 -2.210984 17 1 0 -0.816820 -1.041840 -2.210987 18 8 0 -1.815654 0.000049 2.170721 19 8 0 -3.157854 0.000011 -0.095209 --------------------------------------------------------------------- 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 2.137526 3.487181 4.664379 4.878445 4.044738 14 H 3.487181 2.137526 2.702763 4.044738 4.878445 15 S 3.499781 3.499777 4.349612 4.992685 4.992689 16 H 2.143522 2.774066 4.222833 4.921346 4.602283 17 H 2.774066 2.143521 3.453913 4.602283 4.921346 18 O 4.188494 4.188513 4.640081 5.017029 5.017016 19 O 4.197653 4.197658 5.289074 6.102132 6.102129 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 5.305159 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 2.702763 1.080062 4.021355 5.614349 5.937518 14 H 4.664379 4.021355 1.080062 2.438667 4.766015 15 S 4.349621 3.477666 3.477660 4.808372 5.848692 16 H 3.453913 1.081202 2.701442 4.927245 6.005282 17 H 4.222833 2.701442 1.081202 3.719133 5.562526 18 O 4.640052 4.438051 4.438088 5.075791 5.698264 19 O 5.289067 3.780276 3.780290 5.668639 7.016803 11 12 13 14 15 11 H 0.000000 12 H 2.493058 0.000000 13 H 4.766015 2.438667 0.000000 14 H 5.937518 5.614349 5.101326 0.000000 15 S 5.848698 4.808385 4.055465 4.055456 0.000000 16 H 5.562526 3.719133 1.799313 3.723842 3.411090 17 H 6.005282 4.927244 3.723842 1.799313 3.411089 18 O 5.698245 5.075744 4.906959 4.907016 1.404659 19 O 7.016799 5.668629 4.313753 4.313774 1.406101 16 17 18 19 16 H 0.000000 17 H 2.083668 0.000000 18 O 4.613275 4.613304 0.000000 19 O 3.322998 3.323013 2.633617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629142 0.5853201 0.5648918 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3211488915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000377 0.000000 -0.000484 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128049740155E-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=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 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 0.000144839 0.000004205 -0.000181418 2 6 0.000144835 -0.000004217 -0.000181403 3 6 0.000071909 0.000006164 -0.000076571 4 6 -0.000008770 -0.000003854 0.000016497 5 6 -0.000008781 0.000003852 0.000016518 6 6 0.000071901 -0.000006165 -0.000076574 7 6 0.000215619 -0.000005833 -0.000267243 8 6 0.000215644 0.000005824 -0.000267276 9 1 0.000006267 0.000000652 -0.000007135 10 1 -0.000008206 0.000000894 0.000006097 11 1 -0.000008205 -0.000000895 0.000006093 12 1 0.000006271 -0.000000652 -0.000007142 13 1 0.000018141 -0.000000405 -0.000023369 14 1 0.000018135 0.000000405 -0.000023372 15 16 -0.000391164 -0.000000136 0.000674551 16 1 0.000024160 -0.000000043 -0.000027019 17 1 0.000024169 0.000000051 -0.000027032 18 8 -0.000581646 0.000000086 0.000361439 19 8 0.000044881 0.000000064 0.000084361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674551 RMS 0.000159906 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 = 0.008271483 at pt 143 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72539 # 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 0.890845 0.744044 -0.949495 2 6 0 0.890845 -0.744054 -0.949494 3 6 0 1.940184 -1.416441 -0.163939 4 6 0 2.868309 -0.729160 0.528757 5 6 0 2.868311 0.729151 0.528754 6 6 0 1.940187 1.416431 -0.163945 7 6 0 -0.016128 1.470612 -1.623940 8 6 0 -0.016125 -1.470623 -1.623942 9 1 0 1.928704 -2.506578 -0.173631 10 1 0 3.643182 -1.229014 1.108464 11 1 0 3.643185 1.229005 1.108459 12 1 0 1.928709 2.506568 -0.173641 13 1 0 -0.024507 2.550583 -1.633346 14 1 0 -0.024504 -2.550594 -1.633348 15 16 0 -2.069181 -0.000016 0.797355 16 1 0 -0.807133 1.041570 -2.223293 17 1 0 -0.807127 -1.041581 -2.223299 18 8 0 -1.831722 0.000052 2.181852 19 8 0 -3.157103 0.000013 -0.093489 --------------------------------------------------------------------- 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 2.137547 3.487142 4.664381 4.878503 4.044835 14 H 3.487142 2.137547 2.702862 4.044835 4.878503 15 S 3.516655 3.516650 4.359513 4.998260 4.998265 16 H 2.143411 2.773832 4.222618 4.921192 4.602201 17 H 2.773832 2.143411 3.453867 4.602201 4.921192 18 O 4.215594 4.215613 4.662238 5.035352 5.035338 19 O 4.203832 4.203839 5.290901 6.101186 6.101183 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 2.702862 1.080045 4.021226 5.614328 5.937577 14 H 4.664381 4.021226 1.080045 2.438798 4.766134 15 S 4.359524 3.498634 3.498629 4.817547 5.851352 16 H 3.453868 1.081198 2.701116 4.926994 6.005119 17 H 4.222618 2.701116 1.081198 3.719157 5.562466 18 O 4.662209 4.465756 4.465797 5.096303 5.712910 19 O 5.290894 3.790865 3.790883 5.670525 7.014205 11 12 13 14 15 11 H 0.000000 12 H 2.493065 0.000000 13 H 4.766134 2.438797 0.000000 14 H 5.937577 5.614328 5.101177 0.000000 15 S 5.851359 4.817564 4.073641 4.073631 0.000000 16 H 5.562466 3.719157 1.799350 3.723464 3.435401 17 H 6.005119 4.926994 3.723464 1.799350 3.435402 18 O 5.712890 5.096255 4.932238 4.932300 1.404713 19 O 7.014201 5.670514 4.323161 4.323185 1.406121 16 17 18 19 16 H 0.000000 17 H 2.083151 0.000000 18 O 4.641104 4.641136 0.000000 19 O 3.338152 3.338172 2.633213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558102 0.5834136 0.5620513 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0575733896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.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) = -0.128741149367E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 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 0.000137697 0.000004081 -0.000171649 2 6 0.000137713 -0.000004079 -0.000171685 3 6 0.000069160 0.000005949 -0.000073688 4 6 -0.000007001 -0.000003728 0.000013008 5 6 -0.000006996 0.000003726 0.000012997 6 6 0.000069153 -0.000005953 -0.000073670 7 6 0.000204336 -0.000005576 -0.000251571 8 6 0.000204351 0.000005577 -0.000251581 9 1 0.000006023 0.000000630 -0.000006857 10 1 -0.000007667 0.000000864 0.000005413 11 1 -0.000007668 -0.000000863 0.000005416 12 1 0.000006018 -0.000000631 -0.000006850 13 1 0.000017166 -0.000000388 -0.000021976 14 1 0.000017177 0.000000387 -0.000021976 15 16 -0.000374003 -0.000000143 0.000646159 16 1 0.000022940 -0.000000020 -0.000025368 17 1 0.000022934 0.000000010 -0.000025359 18 8 -0.000562850 0.000000089 0.000340348 19 8 0.000051517 0.000000069 0.000078888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646159 RMS 0.000152819 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 = 0.008865005 at pt 143 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96969 # 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 0.896227 0.744030 -0.956138 2 6 0 0.896228 -0.744041 -0.956137 3 6 0 1.942796 -1.416431 -0.166891 4 6 0 2.868268 -0.729160 0.529358 5 6 0 2.868269 0.729151 0.529356 6 6 0 1.942798 1.416422 -0.166894 7 6 0 -0.008334 1.470557 -1.633834 8 6 0 -0.008331 -1.470569 -1.633836 9 1 0 1.931511 -2.506566 -0.176848 10 1 0 3.641016 -1.229007 1.111891 11 1 0 3.641018 1.228999 1.111886 12 1 0 1.931514 2.506556 -0.176855 13 1 0 -0.016660 2.550510 -1.643496 14 1 0 -0.016656 -2.550522 -1.643498 15 16 0 -2.074467 -0.000018 0.806564 16 1 0 -0.797519 1.041319 -2.235436 17 1 0 -0.797514 -1.041332 -2.235442 18 8 0 -1.848022 0.000054 2.192961 19 8 0 -3.156145 0.000015 -0.091885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527016 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 2.137567 3.487104 4.664382 4.878559 4.044929 14 H 3.487104 2.137567 2.702958 4.044929 4.878559 15 S 3.533518 3.533513 4.369468 5.003910 5.003915 16 H 2.143306 2.773607 4.222410 4.921045 4.602122 17 H 2.773607 2.143306 3.453824 4.602122 4.921044 18 O 4.242785 4.242806 4.684617 5.053980 5.053965 19 O 4.209776 4.209784 5.292557 6.100098 6.100094 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 2.702958 1.080028 4.021100 5.614307 5.937634 14 H 4.664382 4.021099 1.080028 2.438923 4.766249 15 S 4.369478 3.519522 3.519516 4.826774 5.854091 16 H 3.453825 1.081196 2.700801 4.926752 6.004962 17 H 4.222410 2.700801 1.081195 3.719180 5.562410 18 O 4.684584 4.493461 4.493504 5.117032 5.727900 19 O 5.292547 3.801160 3.801180 5.672250 7.011489 11 12 13 14 15 11 H 0.000000 12 H 2.493072 0.000000 13 H 4.766249 2.438924 0.000000 14 H 5.937634 5.614307 5.101032 0.000000 15 S 5.854099 4.826791 4.091767 4.091755 0.000000 16 H 5.562410 3.719180 1.799386 3.723099 3.459588 17 H 6.004962 4.926752 3.723099 1.799386 3.459587 18 O 5.727878 5.116979 4.957531 4.957596 1.404768 19 O 7.011483 5.672235 4.332308 4.332336 1.406144 16 17 18 19 16 H 0.000000 17 H 2.082651 0.000000 18 O 4.668886 4.668919 0.000000 19 O 3.352946 3.352966 2.632814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4488989 0.5814869 0.5592277 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7968276584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000376 0.000000 -0.000478 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129399658513E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 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 0.000130530 0.000003932 -0.000161942 2 6 0.000130524 -0.000003947 -0.000161922 3 6 0.000066402 0.000005726 -0.000070753 4 6 -0.000005169 -0.000003597 0.000009598 5 6 -0.000005177 0.000003596 0.000009613 6 6 0.000066391 -0.000005727 -0.000070753 7 6 0.000192960 -0.000005316 -0.000235966 8 6 0.000192990 0.000005308 -0.000236003 9 1 0.000005771 0.000000608 -0.000006562 10 1 -0.000007119 0.000000828 0.000004755 11 1 -0.000007118 -0.000000830 0.000004752 12 1 0.000005774 -0.000000607 -0.000006568 13 1 0.000016207 -0.000000369 -0.000020595 14 1 0.000016200 0.000000369 -0.000020599 15 16 -0.000356912 -0.000000150 0.000617700 16 1 0.000021685 0.000000020 -0.000023713 17 1 0.000021696 -0.000000010 -0.000023726 18 8 -0.000543801 0.000000093 0.000319115 19 8 0.000058169 0.000000071 0.000073566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617700 RMS 0.000145738 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 = 0.009551526 at pt 143 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21399 # 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 0.901588 0.744016 -0.962722 2 6 0 0.901589 -0.744028 -0.962722 3 6 0 1.945433 -1.416422 -0.169870 4 6 0 2.868294 -0.729160 0.529847 5 6 0 2.868295 0.729151 0.529844 6 6 0 1.945435 1.416412 -0.169874 7 6 0 -0.000605 1.470504 -1.643586 8 6 0 -0.000600 -1.470516 -1.643591 9 1 0 1.934340 -2.506554 -0.180087 10 1 0 3.638953 -1.229001 1.115135 11 1 0 3.638956 1.228993 1.115129 12 1 0 1.934344 2.506544 -0.180095 13 1 0 -0.008881 2.550440 -1.653489 14 1 0 -0.008875 -2.550451 -1.653494 15 16 0 -2.079745 -0.000020 0.815798 16 1 0 -0.787998 1.041078 -2.247395 17 1 0 -0.787990 -1.041090 -2.247403 18 8 0 -1.864568 0.000058 2.204045 19 8 0 -3.154965 0.000017 -0.090408 --------------------------------------------------------------------- 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 3.441810 10 H 3.962758 3.470713 2.134098 1.089183 2.184224 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 2.137587 3.487066 4.664382 4.878613 4.045019 14 H 3.487066 2.137587 2.703051 4.045020 4.878613 15 S 3.550362 3.550357 4.379474 5.009641 5.009647 16 H 2.143206 2.773390 4.222211 4.920903 4.602047 17 H 2.773389 2.143206 3.453784 4.602047 4.920902 18 O 4.270071 4.270093 4.707228 5.072936 5.072920 19 O 4.215458 4.215467 5.294022 6.098857 6.098853 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 2.703051 1.080012 4.020976 5.614286 5.937688 14 H 4.664382 4.020976 1.080012 2.439045 4.766360 15 S 4.379487 3.540316 3.540310 4.836050 5.856919 16 H 3.453784 1.081193 2.700496 4.926518 6.004811 17 H 4.222210 2.700496 1.081193 3.719202 5.562355 18 O 4.707194 4.521155 4.521202 5.137985 5.743261 19 O 5.294012 3.811126 3.811149 5.673796 7.008647 11 12 13 14 15 11 H 0.000000 12 H 2.493079 0.000000 13 H 4.766359 2.439045 0.000000 14 H 5.937689 5.614286 5.100891 0.000000 15 S 5.856929 4.836071 4.109830 4.109818 0.000000 16 H 5.562355 3.719202 1.799422 3.722746 3.483626 17 H 6.004811 4.926518 3.722745 1.799422 3.483627 18 O 5.743239 5.137931 4.982830 4.982901 1.404825 19 O 7.008641 5.673780 4.341166 4.341199 1.406167 16 17 18 19 16 H 0.000000 17 H 2.082169 0.000000 18 O 4.696600 4.696637 0.000000 19 O 3.367333 3.367358 2.632421 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421843 0.5795400 0.5564218 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5390232614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000376 0.000000 -0.000475 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130025343589E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 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 0.000123316 0.000003794 -0.000152217 2 6 0.000123332 -0.000003789 -0.000152255 3 6 0.000063640 0.000005481 -0.000067812 4 6 -0.000003299 -0.000003444 0.000006333 5 6 -0.000003296 0.000003440 0.000006325 6 6 0.000063636 -0.000005485 -0.000067799 7 6 0.000181557 -0.000005036 -0.000220518 8 6 0.000181576 0.000005036 -0.000220531 9 1 0.000005527 0.000000583 -0.000006279 10 1 -0.000006558 0.000000793 0.000004113 11 1 -0.000006560 -0.000000792 0.000004116 12 1 0.000005523 -0.000000583 -0.000006272 13 1 0.000015226 -0.000000351 -0.000019232 14 1 0.000015240 0.000000350 -0.000019234 15 16 -0.000339997 -0.000000158 0.000589256 16 1 0.000020428 0.000000036 -0.000022094 17 1 0.000020422 -0.000000047 -0.000022087 18 8 -0.000524527 0.000000097 0.000297760 19 8 0.000064814 0.000000075 0.000068427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589256 RMS 0.000138684 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 = 0.010347739 at pt 191 Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45829 # 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 0.906924 0.744003 -0.969240 2 6 0 0.906925 -0.744014 -0.969241 3 6 0 1.948098 -1.416413 -0.172880 4 6 0 2.868397 -0.729159 0.530213 5 6 0 2.868398 0.729150 0.530211 6 6 0 1.948099 1.416403 -0.172883 7 6 0 0.007050 1.470453 -1.653187 8 6 0 0.007056 -1.470465 -1.653192 9 1 0 1.937197 -2.506542 -0.183353 10 1 0 3.637009 -1.228995 1.118181 11 1 0 3.637011 1.228987 1.118177 12 1 0 1.937198 2.506532 -0.183358 13 1 0 -0.001180 2.550371 -1.663317 14 1 0 -0.001173 -2.550383 -1.663323 15 16 0 -2.085015 -0.000023 0.825057 16 1 0 -0.778583 1.040845 -2.259153 17 1 0 -0.778575 -1.040858 -2.259160 18 8 0 -1.881376 0.000061 2.215101 19 8 0 -3.153540 0.000020 -0.089070 --------------------------------------------------------------------- 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 3.499303 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 2.137606 3.487029 4.664382 4.878665 4.045107 14 H 3.487029 2.137606 2.703140 4.045107 4.878665 15 S 3.567180 3.567174 4.389538 5.015463 5.015469 16 H 2.143110 2.773181 4.222018 4.920766 4.601975 17 H 2.773180 2.143110 3.453745 4.601975 4.920766 18 O 4.297452 4.297476 4.730087 5.092244 5.092227 19 O 4.220850 4.220861 5.295283 6.097454 6.097449 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 3.393728 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 2.703140 1.079997 4.020857 5.614265 5.937741 14 H 4.664382 4.020857 1.079997 2.439162 4.766467 15 S 4.389551 3.561001 3.560993 4.845381 5.859852 16 H 3.453745 1.081192 2.700203 4.926293 6.004666 17 H 4.222018 2.700202 1.081192 3.719224 5.562303 18 O 4.730050 4.548830 4.548880 5.159180 5.759026 19 O 5.295271 3.820728 3.820755 5.675152 7.005676 11 12 13 14 15 11 H 0.000000 12 H 2.493087 0.000000 13 H 4.766467 2.439162 0.000000 14 H 5.937741 5.614265 5.100754 0.000000 15 S 5.859861 4.845402 4.127818 4.127804 0.000000 16 H 5.562304 3.719224 1.799456 3.722405 3.507495 17 H 6.004666 4.926293 3.722405 1.799456 3.507494 18 O 5.759001 5.159119 5.008128 5.008203 1.404882 19 O 7.005669 5.675131 4.349703 4.349741 1.406191 16 17 18 19 16 H 0.000000 17 H 2.081703 0.000000 18 O 4.724228 4.724267 0.000000 19 O 3.381272 3.381298 2.632035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356713 0.5775730 0.5536344 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2842859742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000375 0.000000 -0.000472 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130618378960E-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=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 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 0.000116130 0.000003618 -0.000142597 2 6 0.000116129 -0.000003633 -0.000142585 3 6 0.000060891 0.000005227 -0.000064849 4 6 -0.000001365 -0.000003290 0.000003164 5 6 -0.000001376 0.000003290 0.000003181 6 6 0.000060882 -0.000005227 -0.000064848 7 6 0.000170135 -0.000004747 -0.000205219 8 6 0.000170167 0.000004738 -0.000205254 9 1 0.000005278 0.000000556 -0.000005982 10 1 -0.000005987 0.000000753 0.000003501 11 1 -0.000005986 -0.000000754 0.000003499 12 1 0.000005278 -0.000000556 -0.000005987 13 1 0.000014271 -0.000000331 -0.000017889 14 1 0.000014263 0.000000331 -0.000017892 15 16 -0.000323336 -0.000000164 0.000560884 16 1 0.000019142 0.000000068 -0.000020483 17 1 0.000019152 -0.000000057 -0.000020494 18 8 -0.000505090 0.000000101 0.000276306 19 8 0.000071423 0.000000077 0.000063545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560884 RMS 0.000131680 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 = 0.011280219 at pt 191 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.70258 # 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 0.912229 0.743989 -0.975686 2 6 0 0.912230 -0.744001 -0.975687 3 6 0 1.950794 -1.416403 -0.175922 4 6 0 2.868587 -0.729159 0.530450 5 6 0 2.868589 0.729149 0.530448 6 6 0 1.950795 1.416393 -0.175925 7 6 0 0.014620 1.470403 -1.662620 8 6 0 0.014627 -1.470415 -1.662627 9 1 0 1.940080 -2.506530 -0.186642 10 1 0 3.635200 -1.228989 1.121017 11 1 0 3.635203 1.228980 1.121012 12 1 0 1.940083 2.506520 -0.186649 13 1 0 0.006432 2.550305 -1.672966 14 1 0 0.006441 -2.550317 -1.672974 15 16 0 -2.090276 -0.000026 0.834340 16 1 0 -0.769294 1.040621 -2.270684 17 1 0 -0.769284 -1.040634 -2.270695 18 8 0 -1.898463 0.000065 2.226123 19 8 0 -3.151852 0.000023 -0.087885 --------------------------------------------------------------------- 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 2.486194 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 2.137625 3.486992 4.664382 4.878714 4.045192 14 H 3.486992 2.137625 2.703227 4.045192 4.878715 15 S 3.583963 3.583956 4.399659 5.021386 5.021393 16 H 2.143018 2.772979 4.221833 4.920635 4.601906 17 H 2.772979 2.143018 3.453708 4.601906 4.920635 18 O 4.324927 4.324953 4.753207 5.111931 5.111914 19 O 4.225923 4.225935 5.296320 6.095878 6.095873 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 2.703226 1.079983 4.020741 5.614244 5.937790 14 H 4.664382 4.020741 1.079982 2.439275 4.766570 15 S 4.399674 3.581558 3.581550 4.854765 5.862901 16 H 3.453708 1.081191 2.699920 4.926076 6.004526 17 H 4.221832 2.699919 1.081191 3.719245 5.562254 18 O 4.753168 4.576473 4.576527 5.180624 5.775228 19 O 5.296306 3.829928 3.829959 5.676296 7.002570 11 12 13 14 15 11 H 0.000000 12 H 2.493094 0.000000 13 H 4.766569 2.439274 0.000000 14 H 5.937791 5.614244 5.100622 0.000000 15 S 5.862913 4.854790 4.145715 4.145700 0.000000 16 H 5.562254 3.719245 1.799489 3.722077 3.531164 17 H 6.004525 4.926075 3.722077 1.799490 3.531165 18 O 5.775202 5.180562 5.033413 5.033494 1.404939 19 O 7.002562 5.676274 4.357887 4.357930 1.406216 16 17 18 19 16 H 0.000000 17 H 2.081255 0.000000 18 O 4.751742 4.751786 0.000000 19 O 3.394708 3.394739 2.631657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293659 0.5755856 0.5508663 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0327553600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000374 0.000000 -0.000468 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131179050862E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 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 0.000108964 0.000003454 -0.000133023 2 6 0.000108978 -0.000003449 -0.000133058 3 6 0.000058155 0.000004947 -0.000061897 4 6 0.000000607 -0.000003109 0.000000157 5 6 0.000000609 0.000003104 0.000000151 6 6 0.000058147 -0.000004950 -0.000061882 7 6 0.000158767 -0.000004435 -0.000190160 8 6 0.000158785 0.000004437 -0.000190175 9 1 0.000005037 0.000000529 -0.000005699 10 1 -0.000005401 0.000000712 0.000002906 11 1 -0.000005404 -0.000000711 0.000002910 12 1 0.000005035 -0.000000529 -0.000005693 13 1 0.000013294 -0.000000311 -0.000016561 14 1 0.000013309 0.000000310 -0.000016564 15 16 -0.000307010 -0.000000174 0.000532676 16 1 0.000017865 0.000000074 -0.000018923 17 1 0.000017861 -0.000000085 -0.000018917 18 8 -0.000485554 0.000000106 0.000254771 19 8 0.000077957 0.000000081 0.000058981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532676 RMS 0.000124754 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 = 0.012375910 at pt 191 Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94688 # 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 0.917498 0.743976 -0.982051 2 6 0 0.917500 -0.743987 -0.982052 3 6 0 1.953524 -1.416394 -0.178996 4 6 0 2.868877 -0.729158 0.530545 5 6 0 2.868878 0.729149 0.530544 6 6 0 1.953524 1.416384 -0.178999 7 6 0 0.022092 1.470355 -1.671871 8 6 0 0.022099 -1.470367 -1.671879 9 1 0 1.942997 -2.506518 -0.189961 10 1 0 3.633546 -1.228982 1.123622 11 1 0 3.633547 1.228974 1.123618 12 1 0 1.942998 2.506508 -0.189965 13 1 0 0.013943 2.550241 -1.682420 14 1 0 0.013954 -2.550254 -1.682430 15 16 0 -2.095527 -0.000030 0.843647 16 1 0 -0.760148 1.040405 -2.281969 17 1 0 -0.760138 -1.040418 -2.281980 18 8 0 -1.915848 0.000069 2.237106 19 8 0 -3.149877 0.000026 -0.086868 --------------------------------------------------------------------- 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 2.832777 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 4.218138 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 2.137644 3.486957 4.664381 4.878762 4.045274 14 H 3.486957 2.137644 2.703309 4.045273 4.878762 15 S 3.600700 3.600692 4.409842 5.027422 5.027430 16 H 2.142931 2.772785 4.221655 4.920509 4.601840 17 H 2.772785 2.142930 3.453673 4.601840 4.920509 18 O 4.352495 4.352523 4.776605 5.132028 5.132008 19 O 4.230645 4.230658 5.297116 6.094121 6.094114 6 7 8 9 10 6 C 0.000000 7 C 2.441723 0.000000 8 C 3.780532 2.940722 0.000000 9 H 3.922931 4.658482 2.638094 0.000000 10 H 3.393708 5.305073 4.573362 2.493101 0.000000 11 H 2.134107 4.573361 5.305073 4.305502 2.457956 12 H 1.090230 2.638094 4.658482 5.013026 4.305502 13 H 2.703309 1.079968 4.020630 5.614223 5.937838 14 H 4.664381 4.020630 1.079968 2.439382 4.766669 15 S 4.409858 3.601968 3.601959 4.864207 5.866088 16 H 3.453673 1.081191 2.699648 4.925866 6.004391 17 H 4.221654 2.699648 1.081191 3.719265 5.562206 18 O 4.776562 4.604069 4.604127 5.202338 5.791906 19 O 5.297099 3.838684 3.838718 5.677215 6.999327 11 12 13 14 15 11 H 0.000000 12 H 2.493101 0.000000 13 H 4.766669 2.439382 0.000000 14 H 5.937838 5.614223 5.100494 0.000000 15 S 5.866100 4.864234 4.163503 4.163486 0.000000 16 H 5.562206 3.719265 1.799522 3.721761 3.554605 17 H 6.004390 4.925865 3.721761 1.799522 3.554605 18 O 5.791877 5.202269 5.058671 5.058759 1.404995 19 O 6.999317 5.677187 4.365678 4.365727 1.406241 16 17 18 19 16 H 0.000000 17 H 2.080823 0.000000 18 O 4.779119 4.779165 0.000000 19 O 3.407589 3.407623 2.631289 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232750 0.5735778 0.5481186 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7845913437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000373 0.000000 -0.000464 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131707763929E-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=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 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 0.000101864 0.000003244 -0.000123618 2 6 0.000101866 -0.000003261 -0.000123609 3 6 0.000055476 0.000004650 -0.000058933 4 6 0.000002627 -0.000002926 -0.000002739 5 6 0.000002619 0.000002927 -0.000002725 6 6 0.000055464 -0.000004650 -0.000058927 7 6 0.000147465 -0.000004128 -0.000175350 8 6 0.000147499 0.000004121 -0.000175388 9 1 0.000004794 0.000000497 -0.000005402 10 1 -0.000004809 0.000000666 0.000002346 11 1 -0.000004808 -0.000000667 0.000002344 12 1 0.000004795 -0.000000497 -0.000005407 13 1 0.000012358 -0.000000288 -0.000015269 14 1 0.000012350 0.000000289 -0.000015272 15 16 -0.000291096 -0.000000184 0.000504669 16 1 0.000016569 0.000000102 -0.000017372 17 1 0.000016578 -0.000000092 -0.000017383 18 8 -0.000465977 0.000000113 0.000233234 19 8 0.000084365 0.000000085 0.000054801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504669 RMS 0.000117931 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 = 0.013656589 at pt 191 Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.19117 # 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 0.922725 0.743962 -0.988325 2 6 0 0.922727 -0.743974 -0.988327 3 6 0 1.956291 -1.416385 -0.182104 4 6 0 2.869279 -0.729157 0.530490 5 6 0 2.869280 0.729148 0.530488 6 6 0 1.956292 1.416374 -0.182107 7 6 0 0.029452 1.470309 -1.680921 8 6 0 0.029461 -1.470322 -1.680931 9 1 0 1.945948 -2.506506 -0.193306 10 1 0 3.632065 -1.228976 1.125979 11 1 0 3.632067 1.228967 1.125974 12 1 0 1.945949 2.506496 -0.193311 13 1 0 0.021340 2.550180 -1.691662 14 1 0 0.021352 -2.550192 -1.691675 15 16 0 -2.100768 -0.000033 0.852977 16 1 0 -0.751170 1.040198 -2.292976 17 1 0 -0.751157 -1.040211 -2.292990 18 8 0 -1.933549 0.000074 2.248042 19 8 0 -3.147594 0.000029 -0.086032 --------------------------------------------------------------------- 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 2.137662 3.486922 4.664380 4.878808 4.045352 14 H 3.486922 2.137662 2.703389 4.045352 4.878809 15 S 3.617378 3.617370 4.420087 5.033586 5.033595 16 H 2.142847 2.772599 4.221483 4.920389 4.601777 17 H 2.772599 2.142846 3.453639 4.601777 4.920389 18 O 4.380154 4.380184 4.800295 5.152565 5.152545 19 O 4.234981 4.234996 5.297651 6.092173 6.092166 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 2.703389 1.079955 4.020524 5.614202 5.937883 14 H 4.664380 4.020524 1.079955 2.439485 4.766764 15 S 4.420106 3.622207 3.622197 4.873707 5.869429 16 H 3.453639 1.081192 2.699387 4.925664 6.004261 17 H 4.221483 2.699387 1.081192 3.719284 5.562160 18 O 4.800250 4.631601 4.631664 5.224330 5.809101 19 O 5.297633 3.846949 3.846988 5.677887 6.995942 11 12 13 14 15 11 H 0.000000 12 H 2.493108 0.000000 13 H 4.766763 2.439485 0.000000 14 H 5.937884 5.614202 5.100372 0.000000 15 S 5.869444 4.873738 4.181162 4.181143 0.000000 16 H 5.562160 3.719284 1.799554 3.721459 3.577780 17 H 6.004261 4.925663 3.721458 1.799554 3.577782 18 O 5.809071 5.224258 5.083887 5.083982 1.405052 19 O 6.995931 5.677857 4.373037 4.373093 1.406266 16 17 18 19 16 H 0.000000 17 H 2.080409 0.000000 18 O 4.806321 4.806373 0.000000 19 O 3.419854 3.419894 2.630933 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174070 0.5715493 0.5453922 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5399715360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000372 0.000000 -0.000459 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132205044777E-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=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 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 0.000094850 0.000003046 -0.000114331 2 6 0.000094860 -0.000003044 -0.000114361 3 6 0.000052836 0.000004331 -0.000055998 4 6 0.000004680 -0.000002735 -0.000005466 5 6 0.000004684 0.000002730 -0.000005474 6 6 0.000052825 -0.000004334 -0.000055980 7 6 0.000136309 -0.000003798 -0.000160869 8 6 0.000136332 0.000003799 -0.000160890 9 1 0.000004562 0.000000463 -0.000005121 10 1 -0.000004204 0.000000620 0.000001811 11 1 -0.000004205 -0.000000619 0.000001812 12 1 0.000004558 -0.000000464 -0.000005113 13 1 0.000011407 -0.000000267 -0.000014000 14 1 0.000011422 0.000000266 -0.000014005 15 16 -0.000275689 -0.000000195 0.000476972 16 1 0.000015289 0.000000102 -0.000015882 17 1 0.000015287 -0.000000112 -0.000015879 18 8 -0.000446430 0.000000120 0.000211699 19 8 0.000090627 0.000000090 0.000051075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476972 RMS 0.000111240 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 = 0.015170008 at pt 191 Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.43547 # 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 0.927902 0.743949 -0.994497 2 6 0 0.927905 -0.743961 -0.994500 3 6 0 1.959103 -1.416375 -0.185249 4 6 0 2.869810 -0.729156 0.530268 5 6 0 2.869810 0.729147 0.530267 6 6 0 1.959102 1.416365 -0.185250 7 6 0 0.036684 1.470266 -1.689750 8 6 0 0.036695 -1.470279 -1.689761 9 1 0 1.948940 -2.506494 -0.196681 10 1 0 3.630785 -1.228969 1.128064 11 1 0 3.630786 1.228961 1.128060 12 1 0 1.948938 2.506483 -0.196683 13 1 0 0.028605 2.550121 -1.700673 14 1 0 0.028621 -2.550135 -1.700688 15 16 0 -2.105997 -0.000038 0.862325 16 1 0 -0.742382 1.039998 -2.303677 17 1 0 -0.742369 -1.040013 -2.303692 18 8 0 -1.951589 0.000079 2.258923 19 8 0 -3.144977 0.000033 -0.085394 --------------------------------------------------------------------- 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 2.875057 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 2.134112 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 2.137681 3.486889 4.664378 4.878853 4.045428 14 H 3.486889 2.137680 2.703466 4.045428 4.878853 15 S 3.633985 3.633976 4.430402 5.039894 5.039903 16 H 2.142766 2.772420 4.221319 4.920273 4.601717 17 H 2.772420 2.142766 3.453607 4.601717 4.920273 18 O 4.407897 4.407930 4.824296 5.173579 5.173556 19 O 4.238895 4.238912 5.297907 6.090027 6.090018 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 2.703466 1.079941 4.020423 5.614181 5.937927 14 H 4.664378 4.020423 1.079941 2.439583 4.766855 15 S 4.430421 3.642247 3.642236 4.883270 5.872951 16 H 3.453607 1.081194 2.699138 4.925470 6.004136 17 H 4.221319 2.699138 1.081194 3.719301 5.562115 18 O 4.824246 4.659045 4.659113 5.246620 5.826860 19 O 5.297885 3.854674 3.854718 5.678297 6.992416 11 12 13 14 15 11 H 0.000000 12 H 2.493115 0.000000 13 H 4.766855 2.439583 0.000000 14 H 5.937927 5.614181 5.100256 0.000000 15 S 5.872966 4.883302 4.198666 4.198645 0.000000 16 H 5.562116 3.719302 1.799585 3.721169 3.600651 17 H 6.004136 4.925469 3.721168 1.799585 3.600652 18 O 5.826827 5.246539 5.109039 5.109143 1.405107 19 O 6.992403 5.678261 4.379920 4.379984 1.406291 16 17 18 19 16 H 0.000000 17 H 2.080011 0.000000 18 O 4.833315 4.833369 0.000000 19 O 3.431438 3.431482 2.630589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117717 0.5694998 0.5426883 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2991002944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000370 0.000000 -0.000453 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132671542545E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 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 0.000087994 0.000002807 -0.000105270 2 6 0.000088000 -0.000002820 -0.000105270 3 6 0.000050249 0.000003989 -0.000053089 4 6 0.000006785 -0.000002509 -0.000008057 5 6 0.000006780 0.000002510 -0.000008045 6 6 0.000050232 -0.000003991 -0.000053079 7 6 0.000125292 -0.000003465 -0.000146719 8 6 0.000125331 0.000003458 -0.000146761 9 1 0.000004332 0.000000429 -0.000004835 10 1 -0.000003593 0.000000568 0.000001310 11 1 -0.000003594 -0.000000569 0.000001310 12 1 0.000004330 -0.000000428 -0.000004836 13 1 0.000010497 -0.000000242 -0.000012770 14 1 0.000010495 0.000000243 -0.000012774 15 16 -0.000260879 -0.000000209 0.000449678 16 1 0.000014003 0.000000114 -0.000014423 17 1 0.000014009 -0.000000109 -0.000014429 18 8 -0.000426971 0.000000127 0.000190200 19 8 0.000096710 0.000000096 0.000047858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449678 RMS 0.000104711 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 = 0.016958004 at pt 191 Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.67976 # 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 0.933024 0.743935 -1.000556 2 6 0 0.933028 -0.743948 -1.000559 3 6 0 1.961963 -1.416366 -0.188429 4 6 0 2.870487 -0.729155 0.529869 5 6 0 2.870487 0.729146 0.529867 6 6 0 1.961961 1.416355 -0.188430 7 6 0 0.043770 1.470225 -1.698332 8 6 0 0.043783 -1.470238 -1.698346 9 1 0 1.951975 -2.506482 -0.200085 10 1 0 3.629732 -1.228962 1.129853 11 1 0 3.629732 1.228954 1.129849 12 1 0 1.951972 2.506471 -0.200087 13 1 0 0.035723 2.550066 -1.709426 14 1 0 0.035741 -2.550079 -1.709446 15 16 0 -2.111214 -0.000043 0.871689 16 1 0 -0.733816 1.039808 -2.314033 17 1 0 -0.733799 -1.039822 -2.314052 18 8 0 -1.969987 0.000085 2.269736 19 8 0 -3.142002 0.000038 -0.084970 --------------------------------------------------------------------- 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 2.137698 3.486857 4.664377 4.878895 4.045500 14 H 3.486857 2.137698 2.703539 4.045500 4.878895 15 S 3.650505 3.650495 4.440787 5.046363 5.046374 16 H 2.142690 2.772249 4.221161 4.920163 4.601660 17 H 2.772249 2.142689 3.453576 4.601660 4.920163 18 O 4.435718 4.435753 4.848623 5.195105 5.195080 19 O 4.242348 4.242368 5.297864 6.087674 6.087663 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 2.703539 1.079928 4.020327 5.614161 5.937967 14 H 4.664377 4.020327 1.079928 2.439676 4.766941 15 S 4.440809 3.662056 3.662044 4.892896 5.876678 16 H 3.453576 1.081197 2.698900 4.925283 6.004016 17 H 4.221161 2.698900 1.081197 3.719318 5.562073 18 O 4.848569 4.686373 4.686448 5.269220 5.845233 19 O 5.297839 3.861805 3.861855 5.678423 6.988749 11 12 13 14 15 11 H 0.000000 12 H 2.493122 0.000000 13 H 4.766941 2.439676 0.000000 14 H 5.937968 5.614161 5.100145 0.000000 15 S 5.876695 4.892933 4.215987 4.215965 0.000000 16 H 5.562073 3.719318 1.799616 3.720892 3.623167 17 H 6.004016 4.925283 3.720891 1.799616 3.623169 18 O 5.845196 5.269133 5.134102 5.134216 1.405162 19 O 6.988735 5.678383 4.386278 4.386351 1.406315 16 17 18 19 16 H 0.000000 17 H 2.079630 0.000000 18 O 4.860050 4.860111 0.000000 19 O 3.442268 3.442318 2.630259 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063808 0.5674289 0.5400081 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0622119991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000369 0.000000 -0.000447 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133108026441E-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= 57 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 0.000081273 0.000002566 -0.000096388 2 6 0.000081282 -0.000002574 -0.000096407 3 6 0.000047748 0.000003629 -0.000050245 4 6 0.000008905 -0.000002287 -0.000010468 5 6 0.000008904 0.000002285 -0.000010467 6 6 0.000047735 -0.000003631 -0.000050230 7 6 0.000114512 -0.000003113 -0.000132999 8 6 0.000114550 0.000003112 -0.000133036 9 1 0.000004111 0.000000391 -0.000004558 10 1 -0.000002977 0.000000513 0.000000843 11 1 -0.000002977 -0.000000513 0.000000844 12 1 0.000004109 -0.000000392 -0.000004556 13 1 0.000009586 -0.000000219 -0.000011567 14 1 0.000009592 0.000000219 -0.000011572 15 16 -0.000246739 -0.000000222 0.000422854 16 1 0.000012737 0.000000112 -0.000013021 17 1 0.000012741 -0.000000114 -0.000013023 18 8 -0.000407668 0.000000135 0.000168765 19 8 0.000102577 0.000000101 0.000045229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422854 RMS 0.000098374 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 = 0.019080483 at pt 287 Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.92405 # 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 0.938081 0.743922 -1.006485 2 6 0 0.938085 -0.743935 -1.006489 3 6 0 1.964878 -1.416356 -0.191649 4 6 0 2.871329 -0.729154 0.529274 5 6 0 2.871329 0.729145 0.529273 6 6 0 1.964875 1.416345 -0.191648 7 6 0 0.050690 1.470186 -1.706640 8 6 0 0.050706 -1.470200 -1.706657 9 1 0 1.955061 -2.506469 -0.203521 10 1 0 3.628936 -1.228956 1.131318 11 1 0 3.628936 1.228947 1.131315 12 1 0 1.955057 2.506458 -0.203521 13 1 0 0.042671 2.550013 -1.717896 14 1 0 0.042693 -2.550027 -1.717920 15 16 0 -2.116418 -0.000049 0.881062 16 1 0 -0.725500 1.039626 -2.324005 17 1 0 -0.725481 -1.039640 -2.324027 18 8 0 -1.988767 0.000092 2.280467 19 8 0 -3.138643 0.000043 -0.084778 --------------------------------------------------------------------- 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 2.832701 2.438146 1.346711 7 C 1.343555 2.485963 3.780402 4.218105 3.674840 8 C 2.485963 1.343555 2.441763 3.674840 4.218105 9 H 3.499149 2.187584 1.090222 2.129644 3.441763 10 H 3.962719 3.470755 2.134115 1.089140 2.184166 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 2.137716 3.486827 4.664375 4.878936 4.045570 14 H 3.486826 2.137716 2.703610 4.045570 4.878936 15 S 3.666918 3.666907 4.451248 5.053016 5.053028 16 H 2.142616 2.772085 4.221010 4.920057 4.601606 17 H 2.772084 2.142616 3.453547 4.601605 4.920057 18 O 4.463605 4.463644 4.873293 5.217184 5.217157 19 O 4.245301 4.245323 5.297503 6.085109 6.085097 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 4.573404 5.305018 4.305460 2.457903 12 H 1.090222 2.638151 4.658303 5.012928 4.305460 13 H 2.703610 1.079915 4.020237 5.614141 5.938006 14 H 4.664375 4.020237 1.079915 2.439764 4.767024 15 S 4.451273 3.681596 3.681584 4.902592 5.880640 16 H 3.453547 1.081200 2.698674 4.925104 6.003901 17 H 4.221010 2.698673 1.081200 3.719333 5.562032 18 O 4.873235 4.713554 4.713636 5.292147 5.864272 19 O 5.297474 3.868282 3.868340 5.678250 6.984945 11 12 13 14 15 11 H 0.000000 12 H 2.493129 0.000000 13 H 4.767024 2.439764 0.000000 14 H 5.938007 5.614141 5.100040 0.000000 15 S 5.880659 4.902633 4.233092 4.233067 0.000000 16 H 5.562032 3.719333 1.799646 3.720627 3.645275 17 H 6.003901 4.925104 3.720627 1.799646 3.645278 18 O 5.864233 5.292052 5.159045 5.159170 1.405215 19 O 6.984928 5.678204 4.392059 4.392142 1.406339 16 17 18 19 16 H 0.000000 17 H 2.079266 0.000000 18 O 4.886475 4.886543 0.000000 19 O 3.452265 3.452322 2.629943 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012477 0.5653362 0.5373532 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8295718728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000367 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133515381509E-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 0.000074753 0.000002302 -0.000087771 2 6 0.000074762 -0.000002311 -0.000087787 3 6 0.000045330 0.000003247 -0.000047450 4 6 0.000011053 -0.000002044 -0.000012725 5 6 0.000011049 0.000002043 -0.000012718 6 6 0.000045316 -0.000003250 -0.000047437 7 6 0.000103975 -0.000002758 -0.000119707 8 6 0.000104018 0.000002756 -0.000119749 9 1 0.000003898 0.000000352 -0.000004284 10 1 -0.000002358 0.000000456 0.000000411 11 1 -0.000002358 -0.000000456 0.000000412 12 1 0.000003896 -0.000000352 -0.000004283 13 1 0.000008707 -0.000000194 -0.000010407 14 1 0.000008712 0.000000194 -0.000010412 15 16 -0.000233355 -0.000000235 0.000396594 16 1 0.000011484 0.000000109 -0.000011668 17 1 0.000011488 -0.000000109 -0.000011672 18 8 -0.000388575 0.000000144 0.000147422 19 8 0.000108204 0.000000106 0.000043232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396594 RMS 0.000092257 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 = 0.021601150 at pt 287 Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.16834 # 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 0.743909 -1.012268 2 6 0 0.943070 -0.743922 -1.012273 3 6 0 1.967856 -1.416347 -0.194908 4 6 0 2.872360 -0.729153 0.528467 5 6 0 2.872359 0.729143 0.528466 6 6 0 1.967853 1.416336 -0.194906 7 6 0 0.057421 1.470150 -1.714641 8 6 0 0.057439 -1.470165 -1.714661 9 1 0 1.958205 -2.506457 -0.206989 10 1 0 3.628433 -1.228949 1.132427 11 1 0 3.628433 1.228940 1.132425 12 1 0 1.958199 2.506446 -0.206987 13 1 0 0.049427 2.549963 -1.726050 14 1 0 0.049453 -2.549977 -1.726078 15 16 0 -2.121609 -0.000055 0.890436 16 1 0 -0.717473 1.039451 -2.333545 17 1 0 -0.717451 -1.039466 -2.333570 18 8 0 -2.007949 0.000100 2.291099 19 8 0 -3.134873 0.000049 -0.084834 --------------------------------------------------------------------- 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 2.137734 3.486797 4.664374 4.878975 4.045637 14 H 3.486797 2.137733 2.703677 4.045637 4.878976 15 S 3.683204 3.683191 4.461791 5.059875 5.059889 16 H 2.142546 2.771928 4.220866 4.919957 4.601554 17 H 2.771927 2.142546 3.453518 4.601553 4.919956 18 O 4.491544 4.491587 4.898324 5.239857 5.239827 19 O 4.247709 4.247735 5.296804 6.082329 6.082315 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 2.703677 1.079903 4.020152 5.614122 5.938043 14 H 4.664374 4.020152 1.079903 2.439848 4.767103 15 S 4.461819 3.700825 3.700812 4.912359 5.884873 16 H 3.453519 1.081205 2.698459 4.924932 6.003791 17 H 4.220865 2.698458 1.081205 3.719347 5.561992 18 O 4.898260 4.740544 4.740636 5.315416 5.884037 19 O 5.296772 3.874043 3.874109 5.677758 6.981008 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 4.767103 2.439848 0.000000 14 H 5.938043 5.614122 5.099941 0.000000 15 S 5.884894 4.912405 4.249940 4.249913 0.000000 16 H 5.561992 3.719347 1.799676 3.720375 3.666910 17 H 6.003791 4.924932 3.720375 1.799676 3.666914 18 O 5.883994 5.315312 5.183829 5.183967 1.405267 19 O 6.980989 5.677705 4.397206 4.397300 1.406363 16 17 18 19 16 H 0.000000 17 H 2.078918 0.000000 18 O 4.912527 4.912602 0.000000 19 O 3.461341 3.461407 2.629642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963882 0.5632213 0.5347253 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6014875587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000364 0.000000 -0.000431 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133894603143E-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 0.000068445 0.000002020 -0.000079423 2 6 0.000068455 -0.000002028 -0.000079443 3 6 0.000043014 0.000002846 -0.000044726 4 6 0.000013216 -0.000001789 -0.000014815 5 6 0.000013212 0.000001786 -0.000014807 6 6 0.000042999 -0.000002848 -0.000044712 7 6 0.000093730 -0.000002393 -0.000106890 8 6 0.000093775 0.000002391 -0.000106935 9 1 0.000003694 0.000000311 -0.000004017 10 1 -0.000001738 0.000000396 0.000000014 11 1 -0.000001739 -0.000000396 0.000000015 12 1 0.000003692 -0.000000311 -0.000004015 13 1 0.000007853 -0.000000168 -0.000009289 14 1 0.000007859 0.000000169 -0.000009294 15 16 -0.000220802 -0.000000250 0.000370963 16 1 0.000010253 0.000000101 -0.000010371 17 1 0.000010258 -0.000000101 -0.000010375 18 8 -0.000369748 0.000000153 0.000126192 19 8 0.000113572 0.000000112 0.000041930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370963 RMS 0.000086390 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 = 0.024599528 at pt 287 Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 14.41262 # 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 -14.41262 2 -0.01735 -14.16834 3 -0.01731 -13.92405 4 -0.01727 -13.67976 5 -0.01722 -13.43547 6 -0.01717 -13.19117 7 -0.01712 -12.94688 8 -0.01706 -12.70258 9 -0.01700 -12.45829 10 -0.01694 -12.21399 11 -0.01688 -11.96969 12 -0.01681 -11.72539 13 -0.01673 -11.48109 14 -0.01666 -11.23679 15 -0.01658 -10.99249 16 -0.01650 -10.74819 17 -0.01641 -10.50389 18 -0.01632 -10.25959 19 -0.01623 -10.01529 20 -0.01614 -9.77099 21 -0.01604 -9.52669 22 -0.01593 -9.28239 23 -0.01583 -9.03809 24 -0.01572 -8.79379 25 -0.01560 -8.54949 26 -0.01549 -8.30519 27 -0.01536 -8.06089 28 -0.01523 -7.81659 29 -0.01510 -7.57230 30 -0.01495 -7.32800 31 -0.01480 -7.08370 32 -0.01464 -6.83940 33 -0.01447 -6.59511 34 -0.01429 -6.35081 35 -0.01409 -6.10651 36 -0.01388 -5.86221 37 -0.01366 -5.61791 38 -0.01341 -5.37361 39 -0.01315 -5.12932 40 -0.01286 -4.88504 41 -0.01255 -4.64076 42 -0.01221 -4.39649 43 -0.01184 -4.15223 44 -0.01143 -3.90798 45 -0.01098 -3.66373 46 -0.01049 -3.41949 47 -0.00995 -3.17525 48 -0.00935 -2.93102 49 -0.00869 -2.68678 50 -0.00797 -2.44254 51 -0.00719 -2.19830 52 -0.00634 -1.95404 53 -0.00543 -1.70978 54 -0.00448 -1.46552 55 -0.00351 -1.22125 56 -0.00254 -0.97698 57 -0.00162 -0.73272 58 -0.00082 -0.48847 59 -0.00024 -0.24425 60 0.00000 0.00000 61 -0.00030 0.24426 62 -0.00136 0.48847 63 -0.00339 0.73273 64 -0.00646 0.97700 65 -0.01051 1.22127 66 -0.01535 1.46554 67 -0.02075 1.70981 68 -0.02653 1.95408 69 -0.03250 2.19835 70 -0.03852 2.44261 71 -0.04446 2.68688 72 -0.05022 2.93115 73 -0.05570 3.17541 74 -0.06081 3.41967 75 -0.06547 3.66390 76 -0.06963 3.90810 77 -0.07324 4.15223 78 -0.07630 4.39625 79 -0.07883 4.64012 80 -0.08092 4.88388 81 -0.08267 5.12771 82 -0.08414 5.37169 83 -0.08540 5.61573 84 -0.08647 5.85977 85 -0.08740 6.10374 86 -0.08822 6.34769 87 -0.08895 6.59165 88 -0.08962 6.83570 89 -0.09026 7.07983 90 -0.09087 7.32403 91 -0.09145 7.56828 92 -0.09202 7.81255 93 -0.09257 8.05684 94 -0.09310 8.30113 95 -0.09362 8.54543 96 -0.09413 8.78972 97 -0.09462 9.03402 98 -0.09510 9.27832 99 -0.09556 9.52262 100 -0.09601 9.76692 101 -0.09645 10.01121 102 -0.09687 10.25551 103 -0.09728 10.49981 104 -0.09768 10.74411 105 -0.09807 10.98841 106 -0.09845 11.23271 107 -0.09881 11.47701 108 -0.09916 11.72131 109 -0.09950 11.96561 110 -0.09983 12.20991 111 -0.10014 12.45421 112 -0.10045 12.69851 113 -0.10074 12.94281 114 -0.10103 13.18711 115 -0.10130 13.43141 116 -0.10157 13.67571 117 -0.10182 13.92001 118 -0.10207 14.16431 119 -0.10230 14.40861 120 -0.10252 14.65291 121 -0.10274 14.89721 122 -0.10295 15.14150 123 -0.10314 15.38580 124 -0.10333 15.63010 125 -0.10351 15.87440 126 -0.10369 16.11870 127 -0.10385 16.36300 128 -0.10400 16.60730 129 -0.10415 16.85160 130 -0.10429 17.09590 131 -0.10442 17.34020 132 -0.10455 17.58450 133 -0.10467 17.82880 134 -0.10478 18.07310 135 -0.10488 18.31740 136 -0.10498 18.56170 137 -0.10507 18.80600 138 -0.10515 19.05030 139 -0.10523 19.29460 140 -0.10529 19.53890 141 -0.10536 19.78320 142 -0.10541 20.02750 143 -0.10546 20.27180 144 -0.10551 20.51610 145 -0.10555 20.76041 -------------------------------------------------------------------------- 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 0.743909 -1.012268 2 6 0 0.943070 -0.743922 -1.012273 3 6 0 1.967856 -1.416347 -0.194908 4 6 0 2.872360 -0.729153 0.528467 5 6 0 2.872359 0.729143 0.528466 6 6 0 1.967853 1.416336 -0.194906 7 6 0 0.057421 1.470150 -1.714641 8 6 0 0.057439 -1.470165 -1.714661 9 1 0 1.958205 -2.506457 -0.206989 10 1 0 3.628433 -1.228949 1.132427 11 1 0 3.628433 1.228940 1.132425 12 1 0 1.958199 2.506446 -0.206987 13 1 0 0.049427 2.549963 -1.726050 14 1 0 0.049453 -2.549977 -1.726078 15 16 0 -2.121609 -0.000055 0.890436 16 1 0 -0.717473 1.039451 -2.333545 17 1 0 -0.717451 -1.039466 -2.333570 18 8 0 -2.007949 0.000100 2.291099 19 8 0 -3.134873 0.000049 -0.084834 --------------------------------------------------------------------- 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 2.137734 3.486797 4.664374 4.878975 4.045637 14 H 3.486797 2.137733 2.703677 4.045637 4.878976 15 S 3.683204 3.683191 4.461791 5.059875 5.059889 16 H 2.142546 2.771928 4.220866 4.919957 4.601554 17 H 2.771927 2.142546 3.453518 4.601553 4.919956 18 O 4.491544 4.491587 4.898324 5.239857 5.239827 19 O 4.247709 4.247735 5.296804 6.082329 6.082315 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 2.703677 1.079903 4.020152 5.614122 5.938043 14 H 4.664374 4.020152 1.079903 2.439848 4.767103 15 S 4.461819 3.700825 3.700812 4.912359 5.884873 16 H 3.453519 1.081205 2.698459 4.924932 6.003791 17 H 4.220865 2.698458 1.081205 3.719347 5.561992 18 O 4.898260 4.740544 4.740636 5.315416 5.884037 19 O 5.296772 3.874043 3.874109 5.677758 6.981008 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 4.767103 2.439848 0.000000 14 H 5.938043 5.614122 5.099941 0.000000 15 S 5.884894 4.912405 4.249940 4.249913 0.000000 16 H 5.561992 3.719347 1.799676 3.720375 3.666910 17 H 6.003791 4.924932 3.720375 1.799676 3.666914 18 O 5.883994 5.315312 5.183829 5.183967 1.405267 19 O 6.980989 5.677705 4.397206 4.397300 1.406363 16 17 18 19 16 H 0.000000 17 H 2.078918 0.000000 18 O 4.912527 4.912602 0.000000 19 O 3.461341 3.461407 2.629642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963882 0.5632213 0.5347253 ********************************************************************** 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 3.946357 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946354 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174330 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133030 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133033 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174327 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 4.369077 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.369080 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 0.851641 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.841571 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841572 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.856726 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.836006 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.836006 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.567730 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 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 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.576386 Mulliken charges: 1 1 C 0.053643 2 C 0.053646 3 C -0.174330 4 C -0.133030 5 C -0.133033 6 C -0.174327 7 C -0.369077 8 C -0.369080 9 H 0.152434 10 H 0.148358 11 H 0.148359 12 H 0.152434 13 H 0.158429 14 H 0.158428 15 S 1.143274 16 H 0.163994 17 H 0.163994 18 O -0.567730 19 O -0.576386 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053643 2 C 0.053646 3 C -0.021896 4 C 0.015328 5 C 0.015326 6 C -0.021893 7 C -0.046654 8 C -0.046658 15 S 1.143274 18 O -0.567730 19 O -0.576386 APT charges: 1 1 C 0.053643 2 C 0.053646 3 C -0.174330 4 C -0.133030 5 C -0.133033 6 C -0.174327 7 C -0.369077 8 C -0.369080 9 H 0.152434 10 H 0.148358 11 H 0.148359 12 H 0.152434 13 H 0.158429 14 H 0.158428 15 S 1.143274 16 H 0.163994 17 H 0.163994 18 O -0.567730 19 O -0.576386 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053643 2 C 0.053646 3 C -0.021896 4 C 0.015328 5 C 0.015326 6 C -0.021893 7 C -0.046654 8 C -0.046658 15 S 1.143274 18 O -0.567730 19 O -0.576386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4965 Y= -0.0006 Z= -0.6505 Tot= 2.5799 N-N= 3.206014875587D+02 E-N=-5.697956956962D+02 KE=-3.403485633862D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.164 -0.001 70.631 51.868 0.001 77.915 This type of calculation cannot be archived. STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW TO HANDLE. Job cpu time: 0 days 0 hours 6 minutes 49.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 12:58:49 2018.