Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4248. 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 14-Feb-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylel ene-SO2_endo_postfrozen_TS_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; --------------------------------------- WLT_xylelene-SO2_endo_postfrozen_TS_IRC --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.67835 -0.62055 1.54628 C -0.48965 -0.33515 0.88074 C -0.76271 0.9986 0.35237 C 0.12928 2.02195 0.52471 H -1.21495 -2.3938 0.93897 H 0.90994 -1.62704 1.87121 C -1.42786 -1.4019 0.54143 C -1.93579 1.17364 -0.49843 H 0.88661 2.04205 1.30076 C -2.77853 0.14903 -0.76696 C -2.51559 -1.17095 -0.23116 H -2.10984 2.1718 -0.9013 H -3.66153 0.27915 -1.38883 H -3.21963 -1.96623 -0.47654 S 2.06547 -0.27963 -0.28941 O 1.76731 1.13223 -0.44907 O 1.81693 -1.38212 -1.15881 H 0.05799 2.94963 -0.03009 H 1.24506 0.12951 2.08545 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678346 -0.620545 1.546282 2 6 0 -0.489651 -0.335149 0.880743 3 6 0 -0.762707 0.998599 0.352369 4 6 0 0.129275 2.021948 0.524711 5 1 0 -1.214952 -2.393797 0.938973 6 1 0 0.909943 -1.627039 1.871214 7 6 0 -1.427864 -1.401901 0.541430 8 6 0 -1.935787 1.173642 -0.498432 9 1 0 0.886613 2.042052 1.300763 10 6 0 -2.778533 0.149026 -0.766957 11 6 0 -2.515585 -1.170954 -0.231159 12 1 0 -2.109841 2.171796 -0.901303 13 1 0 -3.661533 0.279151 -1.388831 14 1 0 -3.219629 -1.966226 -0.476538 15 16 0 2.065465 -0.279627 -0.289410 16 8 0 1.767312 1.132234 -0.449068 17 8 0 1.816931 -1.382116 -1.158808 18 1 0 0.057988 2.949627 -0.030094 19 1 0 1.245061 0.129513 2.085453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374267 0.000000 3 C 2.474609 1.460350 0.000000 4 C 2.885802 2.462871 1.368421 0.000000 5 H 2.664174 2.183457 3.472316 4.634368 0.000000 6 H 1.082704 2.146829 3.463903 3.967067 2.443802 7 C 2.460968 1.460595 2.498115 3.761343 1.089601 8 C 3.772751 2.503974 1.459664 2.455794 3.913101 9 H 2.681991 2.778777 2.169908 1.084538 4.921811 10 C 4.230050 2.861524 2.457279 3.692098 3.438158 11 C 3.696409 2.457500 2.849570 4.214409 2.134526 12 H 4.643471 3.476417 2.182397 2.658874 5.003207 13 H 5.315909 3.948312 3.457250 4.590121 4.306864 14 H 4.593133 3.457659 3.938749 5.303130 2.491028 15 S 2.325960 2.810864 3.169274 3.115906 4.091427 16 O 2.870453 3.002581 2.657284 2.103093 4.822183 17 O 3.032141 3.252111 3.821779 4.155727 3.823153 18 H 3.951700 3.452432 2.150890 1.083272 5.577782 19 H 1.083724 2.162513 2.791061 2.694848 3.705830 6 7 8 9 10 6 H 0.000000 7 C 2.698954 0.000000 8 C 4.642975 2.823601 0.000000 9 H 3.713245 4.218318 3.457916 0.000000 10 C 4.870237 2.437531 1.353575 4.614359 0.000000 11 C 4.045025 1.354019 2.429965 4.923936 1.448644 12 H 5.589015 3.913807 1.090372 3.720842 2.134665 13 H 5.929574 3.397222 2.138019 5.570222 1.087818 14 H 4.762389 2.136620 3.392271 6.007189 2.180183 15 S 2.796256 3.762066 4.262124 3.050989 4.886319 16 O 3.705722 4.196674 3.703659 2.159932 4.661808 17 O 3.172325 3.663318 4.588125 4.317396 4.859654 18 H 5.028585 4.633594 2.710830 1.811489 4.053663 19 H 1.801021 3.445833 4.229002 2.098101 4.932133 11 12 13 14 15 11 C 0.000000 12 H 3.433322 0.000000 13 H 2.180873 2.495503 0.000000 14 H 1.090113 4.305262 2.463590 0.000000 15 S 4.667320 4.880273 5.858282 5.550842 0.000000 16 O 4.867789 4.039495 5.575237 5.871183 1.451805 17 O 4.435743 5.302465 5.729423 5.116015 1.425870 18 H 4.862396 2.462419 4.776238 5.925175 3.811206 19 H 4.604385 4.934268 6.013959 5.557821 2.545669 16 17 18 19 16 O 0.000000 17 O 2.613073 0.000000 18 H 2.529871 4.809561 0.000000 19 H 2.775246 3.624540 3.719909 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6574614 0.8107724 0.6888927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0626543589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540825044021E-02 A.U. after 22 cycles NFock= 21 Conv=0.95D-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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-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 -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21284 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.529589 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.808465 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141847 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.101575 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.838218 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826409 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.243006 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.079301 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848860 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.209038 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.058309 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856479 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 0.846398 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857452 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808476 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645440 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621889 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852575 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826674 Mulliken charges: 1 1 C -0.529589 2 C 0.191535 3 C -0.141847 4 C -0.101575 5 H 0.161782 6 H 0.173591 7 C -0.243006 8 C -0.079301 9 H 0.151140 10 C -0.209038 11 C -0.058309 12 H 0.143521 13 H 0.153602 14 H 0.142548 15 S 1.191524 16 O -0.645440 17 O -0.621889 18 H 0.147425 19 H 0.173326 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.182672 2 C 0.191535 3 C -0.141847 4 C 0.196990 7 C -0.081223 8 C 0.064220 10 C -0.055436 11 C 0.084239 15 S 1.191524 16 O -0.645440 17 O -0.621889 APT charges: 1 1 C -0.529589 2 C 0.191535 3 C -0.141847 4 C -0.101575 5 H 0.161782 6 H 0.173591 7 C -0.243006 8 C -0.079301 9 H 0.151140 10 C -0.209038 11 C -0.058309 12 H 0.143521 13 H 0.153602 14 H 0.142548 15 S 1.191524 16 O -0.645440 17 O -0.621889 18 H 0.147425 19 H 0.173326 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.182672 2 C 0.191535 3 C -0.141847 4 C 0.196990 7 C -0.081223 8 C 0.064220 10 C -0.055436 11 C 0.084239 15 S 1.191524 16 O -0.645440 17 O -0.621889 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4334 Y= 1.3975 Z= 2.4954 Tot= 2.8928 N-N= 3.410626543589D+02 E-N=-6.107054500722D+02 KE=-3.438854546487D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.464 5.281 124.266 19.032 1.583 50.908 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001507 0.000004576 0.000005409 2 6 -0.000007273 -0.000000122 -0.000003910 3 6 -0.000008625 -0.000009157 0.000003023 4 6 0.000009562 0.000005265 0.000000689 5 1 -0.000000218 0.000000002 0.000000692 6 1 0.000000026 -0.000000221 -0.000000562 7 6 0.000002296 -0.000000080 0.000000440 8 6 0.000001024 0.000000441 0.000001576 9 1 0.000000125 -0.000001509 0.000000517 10 6 -0.000000425 -0.000001664 0.000000298 11 6 -0.000001192 0.000001372 -0.000001598 12 1 0.000000044 0.000000032 0.000000201 13 1 0.000000406 -0.000000138 -0.000000042 14 1 0.000000038 0.000000206 0.000000126 15 16 0.000004011 -0.000006498 -0.000002783 16 8 0.000004984 0.000004124 -0.000002480 17 8 0.000001411 -0.000000083 -0.000001316 18 1 -0.000004567 0.000003493 -0.000000326 19 1 -0.000000120 -0.000000038 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009562 RMS 0.000003191 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 0.2658 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 0.648371 -0.611637 1.552483 2 6 0 -0.531065 -0.325665 0.897381 3 6 0 -0.802510 1.003965 0.369991 4 6 0 0.104701 2.022348 0.532979 5 1 0 -1.256472 -2.383466 0.959934 6 1 0 0.876557 -1.618925 1.878139 7 6 0 -1.468688 -1.391548 0.562288 8 6 0 -1.974601 1.182673 -0.477706 9 1 0 0.842552 2.051458 1.328384 10 6 0 -2.819824 0.158155 -0.745916 11 6 0 -2.557572 -1.160373 -0.210900 12 1 0 -2.148693 2.180909 -0.880190 13 1 0 -3.703125 0.290382 -1.366801 14 1 0 -3.261346 -1.956266 -0.455264 15 16 0 2.019329 -0.269599 -0.262607 16 8 0 1.709948 1.146711 -0.421396 17 8 0 1.773597 -1.370174 -1.137869 18 1 0 0.039705 2.945308 -0.031177 19 1 0 1.201927 0.136627 2.108444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379133 0.000000 3 C 2.472552 1.455932 0.000000 4 C 2.876256 2.459706 1.373572 0.000000 5 H 2.668130 2.182813 3.468256 4.631013 0.000000 6 H 1.082935 2.148443 3.460250 3.957788 2.444880 7 C 2.463876 1.458605 2.493843 3.759135 1.089523 8 C 3.771100 2.499949 1.457506 2.459682 3.911504 9 H 2.679553 2.779083 2.173013 1.085330 4.920387 10 C 4.231264 2.858833 2.455647 3.696435 3.437125 11 C 3.699825 2.455963 2.846408 4.215539 2.135338 12 H 4.641097 3.472664 2.181825 2.664577 5.001563 13 H 5.317083 3.945630 3.455317 4.594389 4.306886 14 H 4.596190 3.455856 3.935719 5.304363 2.490944 15 S 2.300232 2.802361 3.159892 3.090595 4.085818 16 O 2.848672 2.988178 2.638013 2.062617 4.813509 17 O 3.013222 3.247263 3.813988 4.133541 3.822154 18 H 3.940852 3.447791 2.153851 1.083675 5.572989 19 H 1.084166 2.164174 2.791462 2.691086 3.703198 6 7 8 9 10 6 H 0.000000 7 C 2.698766 0.000000 8 C 4.639834 2.822082 0.000000 9 H 3.711482 4.216992 3.457325 0.000000 10 C 4.868974 2.436913 1.354982 4.615226 0.000000 11 C 4.045688 1.355334 2.429177 4.924032 1.446905 12 H 5.585629 3.912237 1.090311 3.720498 2.135411 13 H 5.928623 3.397496 2.138800 5.570331 1.087751 14 H 4.762437 2.137274 3.392514 6.007098 2.179494 15 S 2.776581 3.755726 4.255213 3.050141 4.882004 16 O 3.692038 4.184987 3.685155 2.152364 4.647730 17 O 3.156400 3.661066 4.582776 4.319354 4.856844 18 H 5.017772 4.629878 2.713614 1.814370 4.056597 19 H 1.800241 3.443560 4.227613 2.098624 4.931766 11 12 13 14 15 11 C 0.000000 12 H 3.432098 0.000000 13 H 2.180158 2.495424 0.000000 14 H 1.090164 4.305203 2.464446 0.000000 15 S 4.663065 4.874300 5.854853 5.546845 0.000000 16 O 4.855788 4.021090 5.561335 5.860322 1.458377 17 O 4.434221 5.297259 5.727508 5.114695 1.427493 18 H 4.861560 2.468647 4.779257 5.924712 3.782605 19 H 4.603846 4.933323 6.013361 5.556402 2.540678 16 17 18 19 16 O 0.000000 17 O 2.617651 0.000000 18 H 2.485344 4.780643 0.000000 19 H 2.771000 3.624335 3.717180 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6662763 0.8141375 0.6909966 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4284788572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.078132 0.017442 0.037564 Rot= 1.000000 0.000027 -0.000017 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557861542194E-02 A.U. after 15 cycles NFock= 14 Conv=0.68D-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=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.95D-09 Max=4.97D-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 0.001595074 0.000017700 -0.001410186 2 6 -0.000358047 0.000147002 -0.000566624 3 6 -0.000167461 -0.000781042 -0.000282520 4 6 0.002412886 -0.000863099 -0.001278809 5 1 0.000001784 0.000008232 0.000005665 6 1 0.000040598 -0.000008739 -0.000073302 7 6 0.000203122 0.000172280 0.000189893 8 6 0.000408202 0.000043876 0.000200449 9 1 -0.000187131 0.000062271 0.000007265 10 6 -0.000026591 -0.000191765 0.000126464 11 6 -0.000148430 0.000236865 -0.000063157 12 1 0.000022987 -0.000003715 0.000007429 13 1 0.000003680 0.000014270 0.000013747 14 1 0.000001649 0.000005747 0.000007747 15 16 -0.001195623 -0.000232793 0.001936051 16 8 -0.002402473 0.001277639 0.001132710 17 8 -0.000259262 0.000300878 0.000123298 18 1 0.000152182 -0.000116413 -0.000119388 19 1 -0.000097147 -0.000089195 0.000043270 ------------------------------------------------------------------- Cartesian Forces: Max 0.002412886 RMS 0.000708164 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 = 0.000003063 at pt 43 Maximum DWI gradient std dev = 0.072129677 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 0.26568 # 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 0.660071 -0.611410 1.539082 2 6 0 -0.531902 -0.325087 0.893826 3 6 0 -0.801703 0.999551 0.367831 4 6 0 0.122707 2.013193 0.521224 5 1 0 -1.256262 -2.382324 0.960654 6 1 0 0.882732 -1.619306 1.867531 7 6 0 -1.467938 -1.390269 0.563324 8 6 0 -1.972128 1.182481 -0.476430 9 1 0 0.837556 2.053416 1.337669 10 6 0 -2.819786 0.157530 -0.744930 11 6 0 -2.558227 -1.159014 -0.210954 12 1 0 -2.146462 2.180621 -0.878833 13 1 0 -3.702964 0.292042 -1.365378 14 1 0 -3.261189 -1.955948 -0.454493 15 16 0 2.015237 -0.269427 -0.256209 16 8 0 1.694319 1.153333 -0.413525 17 8 0 1.771872 -1.368270 -1.137146 18 1 0 0.060406 2.932625 -0.049748 19 1 0 1.198153 0.134434 2.113669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385328 0.000000 3 C 2.470588 1.450562 0.000000 4 C 2.865891 2.456604 1.380411 0.000000 5 H 2.672648 2.182060 3.463401 4.627659 0.000000 6 H 1.083195 2.150416 3.456129 3.947813 2.445387 7 C 2.467214 1.456024 2.488639 3.757057 1.089427 8 C 3.769457 2.494918 1.454694 2.464495 3.909669 9 H 2.678313 2.780232 2.176784 1.085914 4.919554 10 C 4.232893 2.855321 2.453548 3.702013 3.435766 11 C 3.704043 2.453970 2.842494 4.217392 2.136414 12 H 4.638790 3.468097 2.181163 2.671576 4.999664 13 H 5.318663 3.942142 3.452810 4.599716 4.306856 14 H 4.599826 3.453502 3.931954 5.306304 2.490817 15 S 2.275191 2.795281 3.151965 3.065359 4.080171 16 O 2.827837 2.975055 2.619979 2.020663 4.805744 17 O 2.995185 3.243524 3.807206 4.111475 3.820821 18 H 3.929906 3.442942 2.157401 1.084087 5.568053 19 H 1.084420 2.166164 2.792096 2.687415 3.699685 6 7 8 9 10 6 H 0.000000 7 C 2.697973 0.000000 8 C 4.636204 2.820343 0.000000 9 H 3.711021 4.215908 3.455982 0.000000 10 C 4.867313 2.436125 1.356886 4.616033 0.000000 11 C 4.046253 1.357098 2.428289 4.924356 1.444587 12 H 5.581932 3.910430 1.090231 3.719332 2.136398 13 H 5.927356 3.397852 2.139836 5.570029 1.087682 14 H 4.762058 2.138152 3.392918 6.007209 2.178527 15 S 2.759531 3.749724 4.249190 3.053355 4.878380 16 O 3.680953 4.174209 3.667103 2.147294 4.634501 17 O 3.143512 3.659023 4.578254 4.324995 4.854402 18 H 5.007220 4.625917 2.715927 1.817113 4.059549 19 H 1.798800 3.440397 4.225837 2.101118 4.931121 11 12 13 14 15 11 C 0.000000 12 H 3.430565 0.000000 13 H 2.179147 2.495226 0.000000 14 H 1.090216 4.305100 2.465428 0.000000 15 S 4.659398 4.869305 5.851779 5.542954 0.000000 16 O 4.844805 4.002928 5.547838 5.850331 1.466965 17 O 4.432988 5.292890 5.725605 5.113031 1.429241 18 H 4.860528 2.474501 4.781894 5.924100 3.757277 19 H 4.602963 4.932382 6.012450 5.554357 2.539105 16 17 18 19 16 O 0.000000 17 O 2.624523 0.000000 18 H 2.442926 4.754918 0.000000 19 H 2.769666 3.626992 3.715470 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6745348 0.8172452 0.6928897 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7617614182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= 0.000219 -0.000118 -0.000108 Rot= 1.000000 0.000021 -0.000001 0.000034 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) = -0.620108163480E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-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=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.09D-05 Max=9.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-09 Max=5.64D-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 0.003633575 0.000088243 -0.003607972 2 6 -0.000605692 0.000239614 -0.001195967 3 6 -0.000143241 -0.001572157 -0.000674012 4 6 0.005641474 -0.002416954 -0.003246374 5 1 0.000005695 0.000023695 0.000013639 6 1 0.000120996 -0.000008249 -0.000213167 7 6 0.000357854 0.000407247 0.000396127 8 6 0.000830952 0.000042824 0.000467936 9 1 -0.000305605 0.000101040 0.000106348 10 6 -0.000044798 -0.000357368 0.000291637 11 6 -0.000291846 0.000483958 -0.000111309 12 1 0.000051486 -0.000007563 0.000027478 13 1 0.000005697 0.000036228 0.000029581 14 1 0.000006898 0.000008670 0.000014689 15 16 -0.002921284 -0.000324652 0.004736822 16 8 -0.005964914 0.002993633 0.002948666 17 8 -0.000641812 0.000668643 0.000280152 18 1 0.000435139 -0.000272033 -0.000373576 19 1 -0.000170575 -0.000134819 0.000109302 ------------------------------------------------------------------- Cartesian Forces: Max 0.005964914 RMS 0.001711876 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 = 0.000004396 at pt 68 Maximum DWI gradient std dev = 0.039795469 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 0.53129 # 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 0.671869 -0.611008 1.526137 2 6 0 -0.533338 -0.324382 0.890113 3 6 0 -0.801484 0.994833 0.365676 4 6 0 0.141327 2.004133 0.509527 5 1 0 -1.255956 -2.381207 0.961178 6 1 0 0.887739 -1.619423 1.858447 7 6 0 -1.467094 -1.388896 0.564486 8 6 0 -1.969699 1.182396 -0.474902 9 1 0 0.830826 2.056770 1.347596 10 6 0 -2.819855 0.156600 -0.743960 11 6 0 -2.559026 -1.157556 -0.211191 12 1 0 -2.144412 2.180277 -0.877536 13 1 0 -3.702677 0.293556 -1.364277 14 1 0 -3.260854 -1.955786 -0.453976 15 16 0 2.011496 -0.269660 -0.250074 16 8 0 1.678824 1.160974 -0.405682 17 8 0 1.770186 -1.366776 -1.136546 18 1 0 0.079133 2.921036 -0.066469 19 1 0 1.193184 0.131952 2.120035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392553 0.000000 3 C 2.469041 1.444737 0.000000 4 C 2.855509 2.453976 1.388623 0.000000 5 H 2.677554 2.181229 3.458152 4.624672 0.000000 6 H 1.083481 2.152733 3.451981 3.937877 2.445575 7 C 2.470840 1.452971 2.482886 3.755354 1.089324 8 C 3.768068 2.489333 1.451371 2.469977 3.907816 9 H 2.678466 2.782106 2.180898 1.086526 4.919311 10 C 4.234938 2.851264 2.451071 3.708532 3.434202 11 C 3.708869 2.451625 2.838047 4.219908 2.137701 12 H 4.636847 3.463158 2.180438 2.679473 4.997736 13 H 5.320656 3.938126 3.449848 4.605821 4.306802 14 H 4.603867 3.450711 3.927656 5.308873 2.490635 15 S 2.250787 2.789122 3.144988 3.040503 4.074556 16 O 2.808167 2.962942 2.602791 1.977984 4.798780 17 O 2.977812 3.240394 3.800967 4.089714 3.819300 18 H 3.919574 3.438446 2.161596 1.084597 5.563480 19 H 1.084654 2.168369 2.793034 2.684250 3.695566 6 7 8 9 10 6 H 0.000000 7 C 2.696798 0.000000 8 C 4.632458 2.818595 0.000000 9 H 3.711954 4.215010 3.453835 0.000000 10 C 4.865495 2.435272 1.359196 4.616571 0.000000 11 C 4.046840 1.359231 2.427390 4.924714 1.441833 12 H 5.578285 3.908603 1.090140 3.717326 2.137599 13 H 5.925990 3.398323 2.141083 5.569186 1.087623 14 H 4.761436 2.139206 3.393479 6.007338 2.177326 15 S 2.744185 3.743900 4.243693 3.059217 4.875200 16 O 3.671881 4.164116 3.649242 2.143720 4.621830 17 O 3.132495 3.657045 4.574143 4.332900 4.852142 18 H 4.997491 4.622168 2.717978 1.819775 4.062663 19 H 1.796953 3.436538 4.223856 2.105443 4.930270 11 12 13 14 15 11 C 0.000000 12 H 3.428855 0.000000 13 H 2.177905 2.494959 0.000000 14 H 1.090265 4.304981 2.466453 0.000000 15 S 4.656130 4.864923 5.848969 5.539159 0.000000 16 O 4.834541 3.984816 5.534607 5.840971 1.477024 17 O 4.431945 5.288927 5.723705 5.111184 1.430988 18 H 4.859603 2.480062 4.784355 5.923603 3.734739 19 H 4.601796 4.931594 6.011323 5.551814 2.539360 16 17 18 19 16 O 0.000000 17 O 2.632875 0.000000 18 H 2.402476 4.731813 0.000000 19 H 2.770196 3.631038 3.714956 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6822536 0.8201738 0.6946205 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0691873307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= 0.000158 -0.000094 -0.000061 Rot= 1.000000 0.000016 0.000008 0.000027 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) = -0.745919996541E-02 A.U. after 16 cycles NFock= 15 Conv=0.57D-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=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.75D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=7.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.55D-09 Max=7.81D-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 0.006359728 0.000263170 -0.006490968 2 6 -0.001079123 0.000370289 -0.002069706 3 6 -0.000247200 -0.002675553 -0.001195633 4 6 0.010203373 -0.004567660 -0.005958398 5 1 0.000013892 0.000044977 0.000019379 6 1 0.000196455 -0.000001890 -0.000363477 7 6 0.000575491 0.000758042 0.000704829 8 6 0.001367268 0.000058048 0.000915459 9 1 -0.000486535 0.000188744 0.000277906 10 6 -0.000096515 -0.000663065 0.000510443 11 6 -0.000528153 0.000840324 -0.000224392 12 1 0.000086845 -0.000015522 0.000053514 13 1 0.000013969 0.000062174 0.000040298 14 1 0.000019371 0.000007992 0.000017379 15 16 -0.004940996 -0.000773631 0.008336225 16 8 -0.010770779 0.005796724 0.005425306 17 8 -0.001153122 0.000963642 0.000419937 18 1 0.000758507 -0.000467611 -0.000660558 19 1 -0.000292477 -0.000189193 0.000242458 ------------------------------------------------------------------- Cartesian Forces: Max 0.010770779 RMS 0.003081214 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 = 0.000004738 at pt 68 Maximum DWI gradient std dev = 0.017443265 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 0.79695 # 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 0.683660 -0.610476 1.513689 2 6 0 -0.535274 -0.323679 0.886294 3 6 0 -0.801780 0.989935 0.363478 4 6 0 0.160472 1.995175 0.497890 5 1 0 -1.255609 -2.380150 0.961541 6 1 0 0.891877 -1.619355 1.850541 7 6 0 -1.466162 -1.387464 0.565762 8 6 0 -1.967307 1.182431 -0.473149 9 1 0 0.822679 2.061241 1.357627 10 6 0 -2.820019 0.155399 -0.743001 11 6 0 -2.559971 -1.156013 -0.211587 12 1 0 -2.142529 2.179901 -0.876308 13 1 0 -3.702273 0.294945 -1.363477 14 1 0 -3.260378 -1.955754 -0.453673 15 16 0 2.008084 -0.270247 -0.244181 16 8 0 1.663458 1.169507 -0.397880 17 8 0 1.768534 -1.365607 -1.136039 18 1 0 0.096046 2.910522 -0.081468 19 1 0 1.187344 0.129229 2.127049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400599 0.000000 3 C 2.467961 1.438729 0.000000 4 C 2.845170 2.451938 1.398035 0.000000 5 H 2.682792 2.180279 3.452696 4.622090 0.000000 6 H 1.083818 2.155298 3.447931 3.928033 2.445573 7 C 2.474673 1.449459 2.476761 3.754036 1.089219 8 C 3.766918 2.483379 1.447568 2.476068 3.906000 9 H 2.679880 2.784607 2.185154 1.087212 4.919565 10 C 4.237331 2.846783 2.448271 3.715899 3.432470 11 C 3.714206 2.448983 2.833201 4.223050 2.139182 12 H 4.635259 3.458026 2.179609 2.688188 4.995836 13 H 5.322995 3.933707 3.446483 4.612621 4.306739 14 H 4.608222 3.447516 3.922948 5.312016 2.490389 15 S 2.227098 2.783793 3.138892 3.016037 4.069048 16 O 2.789703 2.951801 2.586370 1.934710 4.792603 17 O 2.961120 3.237743 3.795213 4.068224 3.817667 18 H 3.909891 3.434412 2.166270 1.085204 5.559321 19 H 1.084930 2.170717 2.794211 2.681489 3.690991 6 7 8 9 10 6 H 0.000000 7 C 2.695325 0.000000 8 C 4.628659 2.816886 0.000000 9 H 3.714101 4.214191 3.450807 0.000000 10 C 4.863577 2.434382 1.361885 4.616721 0.000000 11 C 4.047507 1.361712 2.426517 4.924985 1.438689 12 H 5.574735 3.906805 1.090039 3.714431 2.139011 13 H 5.924582 3.398920 2.142527 5.567711 1.087583 14 H 4.760650 2.140423 3.394203 6.007363 2.175913 15 S 2.730178 3.738258 4.238684 3.067053 4.872430 16 O 3.664490 4.154663 3.631569 2.141006 4.609673 17 O 3.122912 3.655115 4.570387 4.342385 4.850026 18 H 4.988567 4.618667 2.719768 1.822161 4.065926 19 H 1.794799 3.432065 4.221622 2.111318 4.929181 11 12 13 14 15 11 C 0.000000 12 H 3.427015 0.000000 13 H 2.176461 2.494634 0.000000 14 H 1.090303 4.304863 2.467521 0.000000 15 S 4.653254 4.861111 5.846405 5.535478 0.000000 16 O 4.824945 3.966778 5.521622 5.832197 1.488382 17 O 4.431083 5.285310 5.721791 5.109193 1.432693 18 H 4.858813 2.485316 4.786650 5.923239 3.714789 19 H 4.600373 4.930868 6.009958 5.548830 2.540852 16 17 18 19 16 O 0.000000 17 O 2.642484 0.000000 18 H 2.363902 4.711116 0.000000 19 H 2.772027 3.635941 3.715384 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6894539 0.8229337 0.6961960 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3539408085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= 0.000107 -0.000074 -0.000029 Rot= 1.000000 0.000013 0.000016 0.000021 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) = -0.954216996058E-02 A.U. after 16 cycles NFock= 15 Conv=0.78D-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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.28D-06 Max=8.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.70D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.69D-09 Max=9.92D-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 0.009677522 0.000504724 -0.009869733 2 6 -0.001799265 0.000460881 -0.003163935 3 6 -0.000519583 -0.004028326 -0.001888137 4 6 0.016030273 -0.007225487 -0.009329080 5 1 0.000024306 0.000068158 0.000020621 6 1 0.000262945 0.000007600 -0.000513177 7 6 0.000865073 0.001199550 0.001128526 8 6 0.002005560 0.000126501 0.001544276 9 1 -0.000748900 0.000339223 0.000496268 10 6 -0.000189459 -0.001134169 0.000785352 11 6 -0.000877085 0.001311769 -0.000409864 12 1 0.000126646 -0.000026836 0.000081153 13 1 0.000028988 0.000091031 0.000043632 14 1 0.000039205 0.000002956 0.000014749 15 16 -0.007087761 -0.001730106 0.012586539 16 8 -0.016681599 0.009805483 0.008452944 17 8 -0.001782832 0.001165038 0.000539987 18 1 0.001090370 -0.000676273 -0.000949108 19 1 -0.000464405 -0.000261717 0.000428987 ------------------------------------------------------------------- Cartesian Forces: Max 0.016681599 RMS 0.004779706 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 = 0.000003866 at pt 69 Maximum DWI gradient std dev = 0.009338056 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 1.06263 # 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 0.695333 -0.609875 1.501699 2 6 0 -0.537530 -0.323121 0.882440 3 6 0 -0.802435 0.985035 0.361175 4 6 0 0.180014 1.986266 0.486293 5 1 0 -1.255266 -2.379179 0.961772 6 1 0 0.895437 -1.619204 1.843432 7 6 0 -1.465162 -1.386007 0.567137 8 6 0 -1.964953 1.182587 -0.471220 9 1 0 0.813377 2.066592 1.367297 10 6 0 -2.820257 0.153988 -0.742040 11 6 0 -2.561045 -1.154410 -0.212097 12 1 0 -2.140775 2.179512 -0.875167 13 1 0 -3.701769 0.296242 -1.362932 14 1 0 -3.259790 -1.955824 -0.453534 15 16 0 2.004952 -0.271130 -0.238474 16 8 0 1.648186 1.178809 -0.390126 17 8 0 1.766896 -1.364680 -1.135599 18 1 0 0.111383 2.900962 -0.094946 19 1 0 1.180971 0.126280 2.134256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409135 0.000000 3 C 2.467356 1.432886 0.000000 4 C 2.834882 2.450525 1.408306 0.000000 5 H 2.688270 2.179177 3.447275 4.619873 0.000000 6 H 1.084235 2.157946 3.444113 3.918299 2.445488 7 C 2.478614 1.445560 2.470520 3.753048 1.089120 8 C 3.765960 2.477315 1.443383 2.482663 3.904267 9 H 2.682438 2.787609 2.189269 1.088011 4.920225 10 C 4.239956 2.842078 2.445266 3.723932 3.430613 11 C 3.719894 2.446153 2.828175 4.226701 2.140814 12 H 4.633971 3.452933 2.178640 2.697588 4.994010 13 H 5.325567 3.929085 3.442835 4.619963 4.306681 14 H 4.612756 3.444016 3.918034 5.315600 2.490068 15 S 2.204099 2.779094 3.133520 2.991909 4.063679 16 O 2.772422 2.941525 2.570514 1.890932 4.787164 17 O 2.945051 3.235384 3.789849 4.046921 3.815972 18 H 3.900802 3.430901 2.171149 1.085918 5.555562 19 H 1.085310 2.173074 2.795564 2.679038 3.686094 6 7 8 9 10 6 H 0.000000 7 C 2.693647 0.000000 8 C 4.624876 2.815254 0.000000 9 H 3.717328 4.213364 3.446843 0.000000 10 C 4.861610 2.433478 1.364882 4.616346 0.000000 11 C 4.048271 1.364479 2.425701 4.925044 1.435248 12 H 5.571320 3.905077 1.089930 3.710581 2.140599 13 H 5.923175 3.399638 2.144128 5.565503 1.087569 14 H 4.759756 2.141764 3.395076 6.007158 2.174335 15 S 2.717106 3.732781 4.234100 3.076246 4.870004 16 O 3.658454 4.145789 3.614051 2.138598 4.597943 17 O 3.114299 3.653213 4.566910 4.352851 4.848011 18 H 4.980356 4.615404 2.721317 1.824041 4.069288 19 H 1.792434 3.427082 4.219138 2.118528 4.927846 11 12 13 14 15 11 C 0.000000 12 H 3.425102 0.000000 13 H 2.174871 2.494258 0.000000 14 H 1.090322 4.304762 2.468633 0.000000 15 S 4.650721 4.857785 5.844055 5.531904 0.000000 16 O 4.815935 3.948784 5.508837 5.823931 1.500867 17 O 4.430367 5.281952 5.719846 5.107078 1.434349 18 H 4.858152 2.490271 4.788787 5.922986 3.697076 19 H 4.598719 4.930151 6.008357 5.545464 2.542976 16 17 18 19 16 O 0.000000 17 O 2.653141 0.000000 18 H 2.326952 4.692482 0.000000 19 H 2.774638 3.641185 3.716480 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6961863 0.8255531 0.6976349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6209450220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= 0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 0.000020 0.000016 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) = -0.125894748616E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.52D-07 Max=7.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.90D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.94D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.97D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013207093 0.000757485 -0.013399348 2 6 -0.002620957 0.000382490 -0.004345562 3 6 -0.000877855 -0.005393695 -0.002758504 4 6 0.022580236 -0.010185954 -0.013067969 5 1 0.000032353 0.000088177 0.000017952 6 1 0.000328424 0.000014962 -0.000664401 7 6 0.001195822 0.001666354 0.001633034 8 6 0.002680375 0.000264880 0.002290769 9 1 -0.001067309 0.000534048 0.000704004 10 6 -0.000315228 -0.001713583 0.001101416 11 6 -0.001316189 0.001844916 -0.000635993 12 1 0.000166654 -0.000038716 0.000106618 13 1 0.000049779 0.000121276 0.000039688 14 1 0.000063816 -0.000006121 0.000007776 15 16 -0.009172524 -0.003108353 0.017149839 16 8 -0.023185057 0.014684212 0.011752634 17 8 -0.002490961 0.001309281 0.000655870 18 1 0.001397295 -0.000872078 -0.001208506 19 1 -0.000655769 -0.000349582 0.000620681 ------------------------------------------------------------------- Cartesian Forces: Max 0.023185057 RMS 0.006657915 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 = 0.000001580 at pt 71 Maximum DWI gradient std dev = 0.005952522 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 1.32833 # 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 0.706793 -0.609251 1.490070 2 6 0 -0.539886 -0.322836 0.878621 3 6 0 -0.803248 0.980319 0.358711 4 6 0 0.199823 1.977304 0.474690 5 1 0 -1.254970 -2.378313 0.961910 6 1 0 0.898732 -1.619054 1.836713 7 6 0 -1.464131 -1.384564 0.568585 8 6 0 -1.962651 1.182851 -0.469169 9 1 0 0.803232 2.072548 1.376172 10 6 0 -2.820547 0.152448 -0.741066 11 6 0 -2.562223 -1.152783 -0.212666 12 1 0 -2.139119 2.179132 -0.874109 13 1 0 -3.701183 0.297488 -1.362582 14 1 0 -3.259124 -1.955971 -0.453508 15 16 0 2.002028 -0.272236 -0.232877 16 8 0 1.632953 1.188739 -0.382409 17 8 0 1.765250 -1.363899 -1.135195 18 1 0 0.125448 2.892161 -0.107166 19 1 0 1.174415 0.123134 2.141214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417783 0.000000 3 C 2.467170 1.427543 0.000000 4 C 2.824585 2.449688 1.419007 0.000000 5 H 2.693890 2.177904 3.442138 4.617922 0.000000 6 H 1.084759 2.160496 3.440635 3.908627 2.445442 7 C 2.482570 1.441395 2.464444 3.752294 1.089032 8 C 3.765126 2.471415 1.438965 2.489642 3.902652 9 H 2.685949 2.790947 2.192936 1.088965 4.921176 10 C 4.242673 2.837374 2.442207 3.732398 3.428689 11 C 3.725748 2.443270 2.823223 4.230697 2.142537 12 H 4.632887 3.448109 2.177510 2.707516 4.992293 13 H 5.328231 3.924486 3.439060 4.627656 4.306638 14 H 4.617320 3.440342 3.913161 5.319447 2.489662 15 S 2.181687 2.774764 3.128649 2.968000 4.058462 16 O 2.756215 2.931943 2.554951 1.846704 4.782380 17 O 2.929477 3.233097 3.784745 4.025658 3.814265 18 H 3.892173 3.427923 2.175927 1.086762 5.552151 19 H 1.085840 2.175283 2.797004 2.676766 3.681019 6 7 8 9 10 6 H 0.000000 7 C 2.691888 0.000000 8 C 4.621177 2.813730 0.000000 9 H 3.721443 4.212453 3.441941 0.000000 10 C 4.859650 2.432581 1.368080 4.615328 0.000000 11 C 4.049145 1.367436 2.424967 4.924779 1.431630 12 H 5.568062 3.903448 1.089813 3.705747 2.142310 13 H 5.921810 3.400456 2.145821 5.562497 1.087584 14 H 4.758823 2.143170 3.396070 6.006616 2.172664 15 S 2.704511 3.727449 4.229869 3.086124 4.867837 16 O 3.653393 4.137416 3.596656 2.135922 4.586523 17 O 3.106154 3.651328 4.563636 4.363669 4.846047 18 H 4.972695 4.612351 2.722673 1.825226 4.072683 19 H 1.789955 3.421731 4.216430 2.126800 4.926268 11 12 13 14 15 11 C 0.000000 12 H 3.423183 0.000000 13 H 2.173205 2.493839 0.000000 14 H 1.090315 4.304695 2.469799 0.000000 15 S 4.648458 4.854841 5.841869 5.528414 0.000000 16 O 4.807395 3.930799 5.496188 5.816071 1.514273 17 O 4.429746 5.278762 5.717849 5.104858 1.435956 18 H 4.857600 2.494971 4.790773 5.922809 3.681136 19 H 4.596866 4.929382 6.006533 5.541798 2.545106 16 17 18 19 16 O 0.000000 17 O 2.664611 0.000000 18 H 2.291283 4.675451 0.000000 19 H 2.777488 3.646259 3.717937 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7025485 0.8280722 0.6989650 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8768932743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= 0.000041 -0.000048 -0.000010 Rot= 1.000000 0.000008 0.000023 0.000012 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) = -0.166331968983E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-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=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=9.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.61D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.23D-07 Max=5.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016413297 0.000963684 -0.016686036 2 6 -0.003278164 0.000037137 -0.005419979 3 6 -0.001125282 -0.006453646 -0.003757004 4 6 0.028948520 -0.013174407 -0.016738163 5 1 0.000032980 0.000100366 0.000013845 6 1 0.000403502 0.000015641 -0.000821947 7 6 0.001495603 0.002067001 0.002143032 8 6 0.003283062 0.000459339 0.003037634 9 1 -0.001388012 0.000733135 0.000834398 10 6 -0.000449580 -0.002272664 0.001429385 11 6 -0.001780139 0.002341902 -0.000837996 12 1 0.000201702 -0.000047448 0.000127498 13 1 0.000073520 0.000151129 0.000031244 14 1 0.000088444 -0.000017691 -0.000000982 15 16 -0.011033132 -0.004638741 0.021596187 16 8 -0.029494254 0.019749528 0.014918487 17 8 -0.003217753 0.001462837 0.000785198 18 1 0.001647480 -0.001034101 -0.001413018 19 1 -0.000821794 -0.000443000 0.000758218 ------------------------------------------------------------------- Cartesian Forces: Max 0.029494254 RMS 0.008483564 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 = 0.000003290 at pt 27 Maximum DWI gradient std dev = 0.004627391 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.59404 # 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 0.717974 -0.608640 1.478671 2 6 0 -0.542138 -0.322906 0.874887 3 6 0 -0.804016 0.975931 0.356045 4 6 0 0.219765 1.968180 0.463033 5 1 0 -1.254763 -2.377559 0.961999 6 1 0 0.902044 -1.618967 1.830020 7 6 0 -1.463113 -1.383169 0.570078 8 6 0 -1.960422 1.183208 -0.467045 9 1 0 0.792565 2.078839 1.383902 10 6 0 -2.820868 0.150864 -0.740066 11 6 0 -2.563475 -1.151168 -0.213242 12 1 0 -2.137538 2.178782 -0.873111 13 1 0 -3.700532 0.298720 -1.362366 14 1 0 -3.258409 -1.956175 -0.453552 15 16 0 1.999237 -0.273495 -0.227305 16 8 0 1.617719 1.199157 -0.374715 17 8 0 1.763569 -1.363169 -1.134795 18 1 0 0.138516 2.883926 -0.118393 19 1 0 1.167983 0.119820 2.147555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426212 0.000000 3 C 2.467307 1.422938 0.000000 4 C 2.814201 2.449325 1.429731 0.000000 5 H 2.699577 2.176470 3.437477 4.616129 0.000000 6 H 1.085399 2.162803 3.437548 3.898946 2.445555 7 C 2.486479 1.437102 2.458774 3.751676 1.088955 8 C 3.764350 2.465905 1.434474 2.496886 3.901177 9 H 2.690183 2.794442 2.195897 1.090113 4.922300 10 C 4.245355 2.832868 2.439240 3.741061 3.426752 11 C 3.731597 2.440460 2.818570 4.234867 2.144284 12 H 4.631906 3.443725 2.176226 2.717814 4.990708 13 H 5.330853 3.920099 3.435311 4.635506 4.306615 14 H 4.621792 3.436633 3.908547 5.323381 2.489166 15 S 2.159702 2.770533 3.124034 2.944179 4.053399 16 O 2.740933 2.922869 2.539417 1.802080 4.778165 17 O 2.914239 3.230673 3.779747 4.004281 3.812592 18 H 3.883864 3.425444 2.180345 1.087772 5.549027 19 H 1.086540 2.177201 2.798430 2.674540 3.675887 6 7 8 9 10 6 H 0.000000 7 C 2.690172 0.000000 8 C 4.617619 2.812335 0.000000 9 H 3.726228 4.211400 3.436145 0.000000 10 C 4.857748 2.431714 1.371365 4.613592 0.000000 11 C 4.050133 1.370479 2.424335 4.924106 1.427964 12 H 5.564969 3.901941 1.089692 3.699947 2.144084 13 H 5.920521 3.401343 2.147535 5.558663 1.087625 14 H 4.757918 2.144585 3.397157 6.005661 2.170977 15 S 2.691972 3.722239 4.225915 3.096049 4.865842 16 O 3.648955 4.129476 3.579368 2.132476 4.575309 17 O 3.098029 3.649448 4.560486 4.374255 4.844086 18 H 4.965414 4.609480 2.723883 1.825606 4.076035 19 H 1.787438 3.416149 4.213531 2.135851 4.924454 11 12 13 14 15 11 C 0.000000 12 H 3.421318 0.000000 13 H 2.171534 2.493382 0.000000 14 H 1.090284 4.304678 2.471025 0.000000 15 S 4.646380 4.852179 5.839791 5.524984 0.000000 16 O 4.799217 3.912802 5.483616 5.808525 1.528395 17 O 4.429166 5.275655 5.715773 5.102549 1.437521 18 H 4.857132 2.499450 4.792604 5.922669 3.666531 19 H 4.594840 4.928511 6.004498 5.537911 2.546693 16 17 18 19 16 O 0.000000 17 O 2.676660 0.000000 18 H 2.256588 4.659580 0.000000 19 H 2.780123 3.650727 3.719490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7086584 0.8305323 0.7002158 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1286809225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= 0.000026 -0.000042 -0.000022 Rot= 1.000000 0.000007 0.000023 0.000010 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) = -0.215756743245E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.53D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018855853 0.001078384 -0.019422301 2 6 -0.003543262 -0.000569980 -0.006239868 3 6 -0.001073708 -0.006999059 -0.004791719 4 6 0.034215754 -0.015889540 -0.019899860 5 1 0.000022936 0.000102348 0.000011661 6 1 0.000494066 0.000007079 -0.000985727 7 6 0.001690363 0.002322448 0.002577955 8 6 0.003717107 0.000675557 0.003665616 9 1 -0.001652745 0.000894161 0.000844493 10 6 -0.000565217 -0.002677700 0.001739030 11 6 -0.002193077 0.002710840 -0.000951470 12 1 0.000227535 -0.000050052 0.000143598 13 1 0.000096505 0.000178946 0.000022642 14 1 0.000107941 -0.000029391 -0.000008360 15 16 -0.012578340 -0.006015166 0.025553706 16 8 -0.034808301 0.024245714 0.017543222 17 8 -0.003904853 0.001694396 0.000943147 18 1 0.001816231 -0.001148992 -0.001547485 19 1 -0.000924787 -0.000529994 0.000801722 ------------------------------------------------------------------- Cartesian Forces: Max 0.034808301 RMS 0.010028257 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 = 0.000005434 at pt 28 Maximum DWI gradient std dev = 0.003866280 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.85976 # 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 0.728861 -0.608069 1.467367 2 6 0 -0.544129 -0.323364 0.871245 3 6 0 -0.804565 0.971939 0.353145 4 6 0 0.239713 1.958822 0.451289 5 1 0 -1.254684 -2.376923 0.962078 6 1 0 0.905593 -1.618988 1.823068 7 6 0 -1.462146 -1.381852 0.571597 8 6 0 -1.958280 1.183641 -0.464884 9 1 0 0.781666 2.085228 1.390241 10 6 0 -2.821205 0.149309 -0.739028 11 6 0 -2.564778 -1.149594 -0.213778 12 1 0 -2.136017 2.178482 -0.872143 13 1 0 -3.699830 0.299972 -1.362229 14 1 0 -3.257680 -1.956418 -0.453627 15 16 0 1.996507 -0.274851 -0.221674 16 8 0 1.602472 1.209936 -0.367049 17 8 0 1.761826 -1.362409 -1.134371 18 1 0 0.150767 2.876113 -0.128848 19 1 0 1.161904 0.116354 2.153024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434197 0.000000 3 C 2.467653 1.419177 0.000000 4 C 2.803678 2.449315 1.440169 0.000000 5 H 2.705293 2.174913 3.433407 4.614413 0.000000 6 H 1.086146 2.164787 3.434853 3.889202 2.445929 7 C 2.490312 1.432809 2.453664 3.751120 1.088890 8 C 3.763582 2.460920 1.430052 2.504287 3.899857 9 H 2.694918 2.797928 2.197979 1.091478 4.923498 10 C 4.247913 2.828688 2.436473 3.749722 3.424850 11 C 3.737319 2.437818 2.814365 4.239072 2.146001 12 H 4.630951 3.439876 2.174820 2.728336 4.989272 13 H 5.333334 3.916044 3.431706 4.643343 4.306612 14 H 4.626096 3.433003 3.904347 5.327263 2.488582 15 S 2.137948 2.766162 3.119440 2.920359 4.048483 16 O 2.726430 2.914151 2.523717 1.757162 4.774460 17 O 2.899152 3.227931 3.774685 3.982677 3.810993 18 H 3.875773 3.423407 2.184229 1.088987 5.546151 19 H 1.087401 2.178728 2.799748 2.672270 3.670787 6 7 8 9 10 6 H 0.000000 7 C 2.688606 0.000000 8 C 4.614242 2.811085 0.000000 9 H 3.731476 4.210168 3.429527 0.000000 10 C 4.855948 2.430892 1.374641 4.611101 0.000000 11 C 4.051241 1.373520 2.423815 4.922970 1.424356 12 H 5.562044 3.900573 1.089568 3.693231 2.145868 13 H 5.919328 3.402271 2.149208 5.554011 1.087685 14 H 4.757104 2.145962 3.398314 6.004254 2.169342 15 S 2.679135 3.717124 4.222167 3.105492 4.863940 16 O 3.644868 4.121930 3.562193 2.127893 4.564233 17 O 3.089565 3.647561 4.557387 4.384128 4.842083 18 H 4.958394 4.606775 2.724970 1.825148 4.079265 19 H 1.784930 3.410450 4.210474 2.145433 4.922419 11 12 13 14 15 11 C 0.000000 12 H 3.419557 0.000000 13 H 2.169913 2.492889 0.000000 14 H 1.090232 4.304727 2.472316 0.000000 15 S 4.644411 4.849712 5.837768 5.521589 0.000000 16 O 4.791330 3.894805 5.471090 5.801238 1.543046 17 O 4.428576 5.272557 5.713591 5.100167 1.439052 18 H 4.856718 2.503709 4.794249 5.922528 3.652937 19 H 4.592661 4.927504 6.002264 5.533871 2.547311 16 17 18 19 16 O 0.000000 17 O 2.689077 0.000000 18 H 2.222686 4.644530 0.000000 19 H 2.782228 3.654259 3.720969 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146303 0.8329701 0.7014129 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3822412959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= 0.000019 -0.000039 -0.000042 Rot= 1.000000 0.000007 0.000021 0.000008 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) = -0.272131163256E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-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=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.05D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.23D-09 Max=7.32D-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 0.020339833 0.001075543 -0.021450675 2 6 -0.003335896 -0.001336359 -0.006765093 3 6 -0.000647059 -0.007021121 -0.005765655 4 6 0.037724852 -0.018038168 -0.022219104 5 1 0.000001680 0.000094419 0.000014272 6 1 0.000597705 -0.000011542 -0.001148533 7 6 0.001740942 0.002394506 0.002885548 8 6 0.003939551 0.000878168 0.004099071 9 1 -0.001820826 0.000989724 0.000731836 10 6 -0.000644109 -0.002849645 0.002010750 11 6 -0.002502039 0.002904796 -0.000940332 12 1 0.000241997 -0.000045473 0.000156452 13 1 0.000115332 0.000203561 0.000017988 14 1 0.000118505 -0.000038682 -0.000011739 15 16 -0.013778533 -0.007027613 0.028797929 16 8 -0.038518707 0.027591675 0.019314489 17 8 -0.004513175 0.002046647 0.001136962 18 1 0.001888329 -0.001209126 -0.001608838 19 1 -0.000948383 -0.000601312 0.000744672 ------------------------------------------------------------------- Cartesian Forces: Max 0.038518707 RMS 0.011133764 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 = 0.000006596 at pt 28 Maximum DWI gradient std dev = 0.003247223 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.12547 # 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 0.739487 -0.607570 1.456014 2 6 0 -0.545752 -0.324207 0.867665 3 6 0 -0.804766 0.968341 0.349978 4 6 0 0.259533 1.949214 0.439446 5 1 0 -1.254768 -2.376406 0.962188 6 1 0 0.909547 -1.619153 1.815636 7 6 0 -1.461257 -1.380638 0.573130 8 6 0 -1.956229 1.184139 -0.462710 9 1 0 0.770768 2.091534 1.395049 10 6 0 -2.821548 0.147839 -0.737936 11 6 0 -2.566116 -1.148079 -0.214238 12 1 0 -2.134548 2.178250 -0.871168 13 1 0 -3.699087 0.301274 -1.362113 14 1 0 -3.256967 -1.956682 -0.453700 15 16 0 1.993772 -0.276264 -0.215894 16 8 0 1.587239 1.220966 -0.359438 17 8 0 1.759991 -1.361540 -1.133894 18 1 0 0.162281 2.868643 -0.138702 19 1 0 1.156337 0.112732 2.157460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441628 0.000000 3 C 2.468102 1.416251 0.000000 4 C 2.793011 2.449551 1.450120 0.000000 5 H 2.711033 2.173283 3.429961 4.612738 0.000000 6 H 1.086991 2.166433 3.432514 3.879390 2.446643 7 C 2.494072 1.428617 2.449180 3.750588 1.088833 8 C 3.762793 2.456512 1.425798 2.511738 3.898700 9 H 2.699973 2.801279 2.199100 1.093066 4.924698 10 C 4.250298 2.824894 2.433966 3.758223 3.423015 11 C 3.742847 2.435395 2.810682 4.243209 2.147649 12 H 4.629973 3.436583 2.173338 2.738940 4.987995 13 H 5.335615 3.912373 3.428313 4.651021 4.306627 14 H 4.630201 3.429529 3.900635 5.330995 2.487912 15 S 2.116192 2.761446 3.114654 2.896517 4.043697 16 O 2.712580 2.905683 2.507743 1.712123 4.771245 17 O 2.884012 3.224710 3.769377 3.960792 3.809500 18 H 3.867860 3.421750 2.187495 1.090441 5.543511 19 H 1.088404 2.179815 2.800889 2.669924 3.665775 6 7 8 9 10 6 H 0.000000 7 C 2.687271 0.000000 8 C 4.611072 2.809990 0.000000 9 H 3.737025 4.208737 3.422155 0.000000 10 C 4.854283 2.430129 1.377840 4.607853 0.000000 11 C 4.052472 1.376497 2.423416 4.921351 1.420884 12 H 5.559290 3.899359 1.089446 3.685664 2.147624 13 H 5.918246 3.403216 2.150798 5.548566 1.087757 14 H 4.756432 2.147273 3.399523 6.002381 2.167808 15 S 2.665710 3.712065 4.218555 3.114056 4.862068 16 O 3.640946 4.114773 3.545164 2.121966 4.553270 17 O 3.080479 3.645646 4.554258 4.392931 4.839991 18 H 4.951581 4.604234 2.725916 1.823882 4.082289 19 H 1.782463 3.404710 4.207288 2.155363 4.920174 11 12 13 14 15 11 C 0.000000 12 H 3.417934 0.000000 13 H 2.168379 2.492358 0.000000 14 H 1.090163 4.304854 2.473671 0.000000 15 S 4.642483 4.847376 5.835753 5.518208 0.000000 16 O 4.783703 3.876849 5.458611 5.794192 1.558066 17 O 4.427927 5.269400 5.711267 5.097718 1.440557 18 H 4.856327 2.507703 4.795652 5.922351 3.640159 19 H 4.590343 4.926345 5.999840 5.529727 2.546649 16 17 18 19 16 O 0.000000 17 O 2.701659 0.000000 18 H 2.189536 4.630068 0.000000 19 H 2.783636 3.656622 3.722304 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7205680 0.8354164 0.7025759 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6422515955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= 0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 0.000017 0.000007 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) = -0.332788151372E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-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=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.05D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.65D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.51D-09 Max=6.45D-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 0.020884179 0.000945203 -0.022735729 2 6 -0.002710216 -0.002127399 -0.007040794 3 6 0.000107328 -0.006655428 -0.006604735 4 6 0.039120149 -0.019351794 -0.023482403 5 1 -0.000029095 0.000078807 0.000023411 6 1 0.000705454 -0.000039521 -0.001299147 7 6 0.001648908 0.002286126 0.003048624 8 6 0.003960179 0.001041653 0.004313812 9 1 -0.001876754 0.001011965 0.000526558 10 6 -0.000680823 -0.002774618 0.002237474 11 6 -0.002686104 0.002924192 -0.000799935 12 1 0.000244850 -0.000034322 0.000168251 13 1 0.000127665 0.000224154 0.000020264 14 1 0.000118073 -0.000043426 -0.000009469 15 16 -0.014624930 -0.007597299 0.031237947 16 8 -0.040243392 0.029445690 0.020027487 17 8 -0.005026455 0.002529037 0.001364412 18 1 0.001857197 -0.001210292 -0.001602087 19 1 -0.000896214 -0.000652727 0.000606056 ------------------------------------------------------------------- Cartesian Forces: Max 0.040243392 RMS 0.011717963 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 = 0.000007097 at pt 19 Maximum DWI gradient std dev = 0.002860452 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.39119 # 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 0.749939 -0.607175 1.444445 2 6 0 -0.546937 -0.325421 0.864079 3 6 0 -0.804519 0.965082 0.346501 4 6 0 0.279069 1.939402 0.427517 5 1 0 -1.255054 -2.376009 0.962374 6 1 0 0.914045 -1.619510 1.807523 7 6 0 -1.460466 -1.379544 0.574674 8 6 0 -1.954259 1.184695 -0.460530 9 1 0 0.760034 2.097635 1.398275 10 6 0 -2.821891 0.146499 -0.736765 11 6 0 -2.567486 -1.146628 -0.214586 12 1 0 -2.133123 2.178104 -0.870139 13 1 0 -3.698314 0.302658 -1.361965 14 1 0 -3.256305 -1.956948 -0.453737 15 16 0 1.990972 -0.277712 -0.209856 16 8 0 1.572089 1.232151 -0.351938 17 8 0 1.758021 -1.360486 -1.133337 18 1 0 0.173053 2.861488 -0.148097 19 1 0 1.151384 0.108922 2.160772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448480 0.000000 3 C 2.468565 1.414084 0.000000 4 C 2.782249 2.449958 1.459461 0.000000 5 H 2.716829 2.171636 3.427123 4.611114 0.000000 6 H 1.087924 2.167768 3.430476 3.869555 2.447766 7 C 2.497787 1.424593 2.445323 3.750072 1.088782 8 C 3.761969 2.452671 1.421770 2.519120 3.897711 9 H 2.705223 2.804414 2.199257 1.094868 4.925858 10 C 4.252489 2.821494 2.431735 3.766431 3.421271 11 C 3.748159 2.433212 2.807524 4.247205 2.149207 12 H 4.628944 3.433823 2.171825 2.749466 4.986888 13 H 5.337667 3.909084 3.425159 4.658407 4.306661 14 H 4.634109 3.426251 3.897422 5.334512 2.487165 15 S 2.094140 2.756192 3.109476 2.872708 4.039017 16 O 2.699267 2.897413 2.491468 1.667229 4.768540 17 O 2.868566 3.220848 3.763616 3.938632 3.808138 18 H 3.860131 3.420420 2.190121 1.092160 5.541119 19 H 1.089531 2.180450 2.801811 2.667538 3.660872 6 7 8 9 10 6 H 0.000000 7 C 2.686224 0.000000 8 C 4.608122 2.809057 0.000000 9 H 3.742775 4.207103 3.414089 0.000000 10 C 4.852773 2.429436 1.380921 4.603859 0.000000 11 C 4.053838 1.379375 2.423138 4.919243 1.417592 12 H 5.556706 3.898310 1.089328 3.677300 2.149328 13 H 5.917284 3.404166 2.152279 5.542359 1.087832 14 H 4.755942 2.148503 3.400778 6.000048 2.166404 15 S 2.651416 3.707013 4.215011 3.121469 4.860168 16 O 3.637068 4.108035 3.528339 2.114649 4.542444 17 O 3.070512 3.643669 4.551004 4.400414 4.837754 18 H 4.944983 4.601862 2.726665 1.821891 4.085019 19 H 1.780054 3.398970 4.203989 2.165533 4.917728 11 12 13 14 15 11 C 0.000000 12 H 3.416469 0.000000 13 H 2.166952 2.491789 0.000000 14 H 1.090084 4.305065 2.475090 0.000000 15 S 4.640536 4.845118 5.833709 5.514819 0.000000 16 O 4.776352 3.859010 5.446216 5.787409 1.573321 17 O 4.427172 5.266108 5.708758 5.095203 1.442041 18 H 4.855921 2.511335 4.796725 5.922097 3.628115 19 H 4.587889 4.925030 5.997231 5.525505 2.544459 16 17 18 19 16 O 0.000000 17 O 2.714207 0.000000 18 H 2.157218 4.616046 0.000000 19 H 2.784303 3.657639 3.723523 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7265689 0.8378992 0.7037191 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9123538817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= 0.000022 -0.000042 -0.000098 Rot= 1.000000 0.000006 0.000013 0.000006 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) = -0.394781221220E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.17D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.26D-08 Max=3.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.74D-09 Max=6.36D-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 0.020610887 0.000688574 -0.023301115 2 6 -0.001784800 -0.002831436 -0.007145509 3 6 0.001065985 -0.006081081 -0.007262369 4 6 0.038248734 -0.019592786 -0.023558609 5 1 -0.000066453 0.000058341 0.000039948 6 1 0.000805458 -0.000076067 -0.001425700 7 6 0.001440928 0.002025119 0.003072388 8 6 0.003814990 0.001149781 0.004318543 9 1 -0.001825589 0.000967840 0.000274003 10 6 -0.000678147 -0.002481439 0.002420282 11 6 -0.002747219 0.002797693 -0.000544605 12 1 0.000236933 -0.000018045 0.000181074 13 1 0.000131943 0.000240199 0.000031259 14 1 0.000105872 -0.000042029 -0.000000548 15 16 -0.015094091 -0.007742191 0.032854283 16 8 -0.039759617 0.029646243 0.019551427 17 8 -0.005445169 0.003126257 0.001615292 18 1 0.001722940 -0.001150382 -0.001535401 19 1 -0.000783586 -0.000684590 0.000415355 ------------------------------------------------------------------- Cartesian Forces: Max 0.039759617 RMS 0.011748686 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= -0.0024100304 Current lowest Hessian eigenvalue = 0.0002576228 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007311 at pt 19 Maximum DWI gradient std dev = 0.002621467 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.65691 # 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 0.760351 -0.606931 1.432441 2 6 0 -0.547617 -0.327003 0.860373 3 6 0 -0.803744 0.962064 0.342641 4 6 0 0.298115 1.929498 0.415538 5 1 0 -1.255588 -2.375733 0.962690 6 1 0 0.919230 -1.620122 1.798501 7 6 0 -1.459784 -1.378587 0.576240 8 6 0 -1.952346 1.185303 -0.458339 9 1 0 0.749552 2.103467 1.399936 10 6 0 -2.822233 0.145321 -0.735478 11 6 0 -2.568896 -1.145233 -0.214787 12 1 0 -2.131734 2.178064 -0.868994 13 1 0 -3.697525 0.304165 -1.361717 14 1 0 -3.255734 -1.957188 -0.453697 15 16 0 1.988043 -0.279192 -0.203417 16 8 0 1.557146 1.243400 -0.344652 17 8 0 1.755851 -1.359153 -1.132666 18 1 0 0.182998 2.854669 -0.157162 19 1 0 1.147118 0.104850 2.162900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454786 0.000000 3 C 2.468968 1.412566 0.000000 4 C 2.771502 2.450498 1.468106 0.000000 5 H 2.722745 2.170020 3.424838 4.609597 0.000000 6 H 1.088944 2.168844 3.428681 3.859815 2.449359 7 C 2.501506 1.420777 2.442049 3.749595 1.088733 8 C 3.761101 2.449354 1.417989 2.526274 3.896893 9 H 2.710614 2.807305 2.198500 1.096860 4.926967 10 C 4.254487 2.818458 2.429754 3.774214 3.419630 11 C 3.753267 2.431262 2.804851 4.251003 2.150665 12 H 4.627845 3.431544 2.170316 2.759705 4.985957 13 H 5.339483 3.906146 3.422227 4.665349 4.306714 14 H 4.637850 3.423183 3.894669 5.337765 2.486347 15 S 2.071394 2.750184 3.103703 2.849084 4.034406 16 O 2.686385 2.889339 2.474938 1.622892 4.766418 17 O 2.852477 3.216132 3.757140 3.916268 3.806930 18 H 3.852641 3.419388 2.192126 1.094156 5.539016 19 H 1.090776 2.180643 2.802503 2.665225 3.656063 6 7 8 9 10 6 H 0.000000 7 C 2.685511 0.000000 8 C 4.605398 2.808292 0.000000 9 H 3.748701 4.205276 3.405358 0.000000 10 C 4.851431 2.428820 1.383861 4.599128 0.000000 11 C 4.055350 1.382138 2.422984 4.916653 1.414507 12 H 5.554289 3.897433 1.089216 3.668163 2.150967 13 H 5.916442 3.405117 2.153636 5.535406 1.087908 14 H 4.755664 2.149648 3.402072 5.997266 2.165148 15 S 2.635931 3.701897 4.211461 3.127566 4.858194 16 O 3.633153 4.101795 3.511813 2.106065 4.531829 17 O 3.059375 3.641571 4.547494 4.406410 4.835292 18 H 4.938665 4.599681 2.727120 1.819297 4.087349 19 H 1.777709 3.393231 4.200590 2.175923 4.915077 11 12 13 14 15 11 C 0.000000 12 H 3.415172 0.000000 13 H 2.165643 2.491179 0.000000 14 H 1.089998 4.305363 2.476569 0.000000 15 S 4.638518 4.842898 5.831608 5.511399 0.000000 16 O 4.769345 3.841401 5.433981 5.780957 1.588681 17 O 4.426251 5.262579 5.705997 5.092606 1.443513 18 H 4.855456 2.514455 4.797341 5.921721 3.616824 19 H 4.585288 4.923563 5.994433 5.521204 2.540493 16 17 18 19 16 O 0.000000 17 O 2.726487 0.000000 18 H 2.125941 4.602366 0.000000 19 H 2.784284 3.657132 3.724744 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327340 0.8404480 0.7048521 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1954788798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= 0.000026 -0.000045 -0.000130 Rot= 1.000000 0.000005 0.000007 0.000005 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) = -0.455084945559E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-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=1.36D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.82D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.12D-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 0.019651851 0.000312123 -0.023175082 2 6 -0.000685830 -0.003380184 -0.007153507 3 6 0.002077510 -0.005452418 -0.007709042 4 6 0.035070186 -0.018563961 -0.022366536 5 1 -0.000107091 0.000035875 0.000064082 6 1 0.000885153 -0.000120392 -0.001517315 7 6 0.001152908 0.001647559 0.002970013 8 6 0.003541696 0.001191687 0.004133115 9 1 -0.001684405 0.000872471 0.000021340 10 6 -0.000643975 -0.002017174 0.002562399 11 6 -0.002698126 0.002563057 -0.000195110 12 1 0.000219269 0.000001787 0.000196525 13 1 0.000126968 0.000251189 0.000052044 14 1 0.000081703 -0.000033277 0.000015982 15 16 -0.015128288 -0.007528255 0.033640093 16 8 -0.036941850 0.028140851 0.017802994 17 8 -0.005778669 0.003808456 0.001872725 18 1 0.001490805 -0.001029299 -0.001417282 19 1 -0.000629816 -0.000700097 0.000202562 ------------------------------------------------------------------- Cartesian Forces: Max 0.036941850 RMS 0.011222498 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007436 at pt 29 Maximum DWI gradient std dev = 0.002560152 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 2.92261 # 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 0.770924 -0.606907 1.419696 2 6 0 -0.547710 -0.328980 0.856372 3 6 0 -0.802351 0.959148 0.338273 4 6 0 0.316349 1.919718 0.403583 5 1 0 -1.256437 -2.375584 0.963220 6 1 0 0.925276 -1.621100 1.788254 7 6 0 -1.459221 -1.377787 0.577845 8 6 0 -1.950460 1.185964 -0.456121 9 1 0 0.739331 2.109028 1.400092 10 6 0 -2.822577 0.144343 -0.734015 11 6 0 -2.570367 -1.143877 -0.214785 12 1 0 -2.130376 2.178159 -0.867636 13 1 0 -3.696741 0.305853 -1.361276 14 1 0 -3.255317 -1.957360 -0.453513 15 16 0 1.984916 -0.280719 -0.196365 16 8 0 1.542624 1.254606 -0.337759 17 8 0 1.753375 -1.357411 -1.131833 18 1 0 0.191930 2.848262 -0.166025 19 1 0 1.143600 0.100370 2.163779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460608 0.000000 3 C 2.469251 1.411574 0.000000 4 C 2.760970 2.451175 1.475957 0.000000 5 H 2.728879 2.168478 3.423038 4.608304 0.000000 6 H 1.090067 2.169716 3.427071 3.850389 2.451489 7 C 2.505298 1.417189 2.439290 3.749207 1.088685 8 C 3.760187 2.446508 1.414448 2.532965 3.896257 9 H 2.716190 2.809981 2.196923 1.098991 4.928052 10 C 4.256301 2.815738 2.427967 3.781394 3.418104 11 C 3.758204 2.429522 2.802582 4.254542 2.152025 12 H 4.626664 3.429691 2.168837 2.769342 4.985215 13 H 5.341064 3.903507 3.419467 4.671636 4.306793 14 H 4.641471 3.420315 3.892298 5.340707 2.485471 15 S 2.047396 2.743134 3.097090 2.825947 4.029822 16 O 2.673836 2.881526 2.458297 1.579782 4.765036 17 O 2.835272 3.210237 3.749586 3.893856 3.805902 18 H 3.845509 3.418659 2.193551 1.096416 5.537285 19 H 1.092148 2.180410 2.802980 2.663205 3.651282 6 7 8 9 10 6 H 0.000000 7 C 2.685167 0.000000 8 C 4.602900 2.807707 0.000000 9 H 3.754877 4.203285 3.395961 0.000000 10 C 4.850261 2.428290 1.386646 4.593647 0.000000 11 C 4.057022 1.384782 2.422950 4.913586 1.411637 12 H 5.552038 3.896743 1.089112 3.658222 2.152534 13 H 5.915719 3.406072 2.154855 5.527688 1.087982 14 H 4.755623 2.150712 3.403402 5.994046 2.164047 15 S 2.618811 3.696626 4.207828 3.132260 4.856103 16 O 3.629151 4.096205 3.495763 2.096531 4.521580 17 O 3.046667 3.639256 4.543538 4.410797 4.832480 18 H 4.932768 4.597731 2.727128 1.816270 4.089137 19 H 1.775427 3.387449 4.197094 2.186632 4.912200 11 12 13 14 15 11 C 0.000000 12 H 3.414048 0.000000 13 H 2.164457 2.490524 0.000000 14 H 1.089909 4.305753 2.478108 0.000000 15 S 4.636377 4.840693 5.829435 5.507930 0.000000 16 O 4.762829 3.824219 5.422054 5.774978 1.604007 17 O 4.425079 5.258666 5.702881 5.089897 1.444983 18 H 4.854878 2.516824 4.797315 5.921163 3.606417 19 H 4.582496 4.921951 5.991422 5.516787 2.534427 16 17 18 19 16 O 0.000000 17 O 2.738175 0.000000 18 H 2.096093 4.588963 0.000000 19 H 2.783734 3.654860 3.726201 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7391807 0.8430974 0.7059802 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4939693279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= 0.000029 -0.000049 -0.000163 Rot= 1.000000 0.000003 0.000000 0.000005 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) = -0.510732666423E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-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=1.35D-02 Max=8.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.37D-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 0.018097386 -0.000176783 -0.022350675 2 6 0.000475905 -0.003744337 -0.007118314 3 6 0.002988979 -0.004871575 -0.007917760 4 6 0.029650382 -0.016140823 -0.019882737 5 1 -0.000147624 0.000013909 0.000095487 6 1 0.000931347 -0.000172150 -0.001563278 7 6 0.000821398 0.001188121 0.002752289 8 6 0.003165437 0.001157834 0.003774123 9 1 -0.001475263 0.000744396 -0.000190219 10 6 -0.000590215 -0.001433854 0.002664567 11 6 -0.002554604 0.002256712 0.000228355 12 1 0.000192469 0.000023677 0.000215546 13 1 0.000111217 0.000256287 0.000083390 14 1 0.000045292 -0.000016197 0.000041643 15 16 -0.014623257 -0.007031940 0.033555870 16 8 -0.031766969 0.024964952 0.014759912 17 8 -0.006038715 0.004536019 0.002112276 18 1 0.001171569 -0.000850373 -0.001255243 19 1 -0.000454736 -0.000703874 -0.000005232 ------------------------------------------------------------------- Cartesian Forces: Max 0.033555870 RMS 0.010165754 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 = 0.000007435 at pt 29 Maximum DWI gradient std dev = 0.002785977 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 3.18826 # 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 0.781918 -0.607229 1.405785 2 6 0 -0.547068 -0.331436 0.851795 3 6 0 -0.800224 0.956145 0.333195 4 6 0 0.333215 1.910452 0.391805 5 1 0 -1.257713 -2.375571 0.964097 6 1 0 0.932419 -1.622642 1.776301 7 6 0 -1.458794 -1.377180 0.579515 8 6 0 -1.948565 1.186675 -0.453855 9 1 0 0.729310 2.114384 1.398824 10 6 0 -2.822937 0.143618 -0.732279 11 6 0 -2.571944 -1.142528 -0.214490 12 1 0 -2.129051 2.178438 -0.865911 13 1 0 -3.696010 0.307809 -1.360485 14 1 0 -3.255166 -1.957390 -0.453058 15 16 0 1.981517 -0.282329 -0.188376 16 8 0 1.528930 1.265610 -0.331579 17 8 0 1.750412 -1.355051 -1.130768 18 1 0 0.199494 2.842431 -0.174823 19 1 0 1.140909 0.095209 2.163297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466005 0.000000 3 C 2.469365 1.410992 0.000000 4 C 2.751037 2.452050 1.482842 0.000000 5 H 2.735364 2.167052 3.421647 4.607446 0.000000 6 H 1.091328 2.170439 3.425602 3.841696 2.454232 7 C 2.509250 1.413846 2.436964 3.749006 1.088633 8 C 3.759241 2.444090 1.411127 2.538802 3.895826 9 H 2.722131 2.812547 2.194666 1.101166 4.929194 10 C 4.257941 2.813280 2.426273 3.787685 3.416714 11 C 3.763007 2.427952 2.800603 4.257725 2.153291 12 H 4.625396 3.428214 2.167403 2.777845 4.984692 13 H 5.342414 3.901109 3.416792 4.676927 4.306913 14 H 4.645027 3.417625 3.890196 5.343264 2.484556 15 S 2.021372 2.734613 3.089326 2.803889 4.025228 16 O 2.661576 2.874143 2.441854 1.539103 4.764699 17 O 2.816260 3.202618 3.740396 3.871716 3.805094 18 H 3.838971 3.418294 2.194446 1.098879 5.536076 19 H 1.093672 2.179755 2.803299 2.661890 3.646398 6 7 8 9 10 6 H 0.000000 7 C 2.685227 0.000000 8 C 4.600644 2.807326 0.000000 9 H 3.761530 4.201201 3.385865 0.000000 10 C 4.849262 2.427862 1.389249 4.587371 0.000000 11 C 4.058856 1.387302 2.423032 4.910045 1.408998 12 H 5.549963 3.896269 1.089017 3.647377 2.154025 13 H 5.915101 3.407040 2.155910 5.519145 1.088053 14 H 4.755834 2.151698 3.404755 5.990398 2.163105 15 S 2.599423 3.691082 4.204045 3.135516 4.853868 16 O 3.625049 4.091567 3.480540 2.086649 4.512003 17 O 3.031793 3.636559 4.538834 4.413442 4.829112 18 H 4.927570 4.596091 2.726452 1.813042 4.090163 19 H 1.773202 3.381530 4.193523 2.197932 4.909050 11 12 13 14 15 11 C 0.000000 12 H 3.413110 0.000000 13 H 2.163402 2.489822 0.000000 14 H 1.089820 4.306234 2.479696 0.000000 15 S 4.634072 4.838512 5.827213 5.504428 0.000000 16 O 4.757100 3.807833 5.410733 5.769754 1.619091 17 O 4.423516 5.254134 5.699245 5.087034 1.446460 18 H 4.854105 2.518057 4.796359 5.920335 3.597210 19 H 4.579425 4.920222 5.988157 5.512164 2.525771 16 17 18 19 16 O 0.000000 17 O 2.748749 0.000000 18 H 2.068415 4.575810 0.000000 19 H 2.782949 3.650426 3.728310 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7460530 0.8458882 0.7070998 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8089825915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= 0.000028 -0.000053 -0.000197 Rot= 1.000000 -0.000002 -0.000009 0.000004 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) = -0.559049281931E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-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=1.34D-02 Max=9.14D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-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 0.015974254 -0.000772495 -0.020752437 2 6 0.001598810 -0.003919176 -0.007067476 3 6 0.003654068 -0.004383051 -0.007850347 4 6 0.022291985 -0.012365392 -0.016220231 5 1 -0.000184321 -0.000005453 0.000132870 6 1 0.000928384 -0.000231589 -0.001550463 7 6 0.000483346 0.000677934 0.002421926 8 6 0.002694753 0.001038484 0.003249479 9 1 -0.001220928 0.000603468 -0.000330013 10 6 -0.000535719 -0.000788540 0.002721155 11 6 -0.002333892 0.001910836 0.000706690 12 1 0.000156378 0.000046010 0.000237820 13 1 0.000082209 0.000253816 0.000125941 14 1 -0.000004086 0.000009932 0.000079100 15 16 -0.013415049 -0.006313013 0.032488152 16 8 -0.024443634 0.020307176 0.010549029 17 8 -0.006233657 0.005256032 0.002297080 18 1 0.000786224 -0.000624210 -0.001056829 19 1 -0.000279127 -0.000700769 -0.000181448 ------------------------------------------------------------------- Cartesian Forces: Max 0.032488152 RMS 0.008666578 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 = 0.000007039 at pt 29 Maximum DWI gradient std dev = 0.003416541 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26552 NET REACTION COORDINATE UP TO THIS POINT = 3.45378 # 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 0.793582 -0.608145 1.390215 2 6 0 -0.545428 -0.334542 0.846186 3 6 0 -0.797201 0.952800 0.327101 4 6 0 0.347680 1.902428 0.380516 5 1 0 -1.259601 -2.375722 0.965553 6 1 0 0.940903 -1.625127 1.761981 7 6 0 -1.458526 -1.376848 0.581266 8 6 0 -1.946642 1.187421 -0.451541 9 1 0 0.719412 2.119676 1.396220 10 6 0 -2.823349 0.143240 -0.730110 11 6 0 -2.573693 -1.141144 -0.213728 12 1 0 -2.127804 2.178986 -0.863561 13 1 0 -3.695466 0.310157 -1.359046 14 1 0 -3.255515 -1.957133 -0.452062 15 16 0 1.977809 -0.284074 -0.178988 16 8 0 1.516860 1.276096 -0.326702 17 8 0 1.746650 -1.351724 -1.129374 18 1 0 0.205020 2.837501 -0.183670 19 1 0 1.139154 0.088885 2.161314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470977 0.000000 3 C 2.469282 1.410705 0.000000 4 C 2.742498 2.453268 1.488422 0.000000 5 H 2.742304 2.165805 3.420599 4.607406 0.000000 6 H 1.092779 2.171052 3.424265 3.834579 2.457622 7 C 2.513422 1.410791 2.434997 3.749177 1.088576 8 C 3.758317 2.442103 1.408029 2.543122 3.895660 9 H 2.728836 2.815234 2.191969 1.103194 4.930575 10 C 4.259407 2.811034 2.424532 3.792579 3.415516 11 C 3.767660 2.426496 2.798753 4.260384 2.154466 12 H 4.624078 3.427094 2.166036 2.784284 4.984456 13 H 5.343525 3.898900 3.414091 4.680644 4.307104 14 H 4.648542 3.415088 3.888202 5.345317 2.483652 15 S 1.992438 2.724013 3.080043 2.784089 4.020670 16 O 2.649773 2.867552 2.426285 1.503141 4.765967 17 O 2.794561 3.192352 3.728717 3.850505 3.804580 18 H 3.833535 3.418425 2.194865 1.101371 5.535659 19 H 1.095383 2.178684 2.803597 2.662069 3.641175 6 7 8 9 10 6 H 0.000000 7 C 2.685700 0.000000 8 C 4.598697 2.807209 0.000000 9 H 3.769136 4.199195 3.375080 0.000000 10 C 4.848425 2.427574 1.391592 4.580255 0.000000 11 C 4.060794 1.389665 2.423213 4.906059 1.406634 12 H 5.548126 3.896076 1.088936 3.635487 2.155424 13 H 5.914562 3.408034 2.156743 5.509718 1.088122 14 H 4.756274 2.152596 3.406077 5.986365 2.162323 15 S 2.577005 3.685177 4.200107 3.137333 4.851541 16 O 3.620969 4.088452 3.466886 2.077502 4.503722 17 O 3.013952 3.633190 4.532893 4.414121 4.824854 18 H 4.923629 4.594915 2.724733 1.809951 4.090068 19 H 1.771047 3.375331 4.189980 2.210354 4.905580 11 12 13 14 15 11 C 0.000000 12 H 3.412383 0.000000 13 H 2.162499 2.489094 0.000000 14 H 1.089735 4.306801 2.481285 0.000000 15 S 4.631624 4.836462 5.825091 5.501034 0.000000 16 O 4.752729 3.793021 5.400658 5.765852 1.633531 17 O 4.421324 5.248615 5.694841 5.083987 1.447945 18 H 4.853016 2.517531 4.794034 5.919109 3.589850 19 H 4.575918 4.918476 5.984600 5.507181 2.513852 16 17 18 19 16 O 0.000000 17 O 2.757267 0.000000 18 H 2.044350 4.562957 0.000000 19 H 2.782509 3.643217 3.731815 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7534974 0.8488501 0.7081855 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1373942323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= 0.000017 -0.000058 -0.000230 Rot= 1.000000 -0.000010 -0.000022 0.000004 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) = -0.598181546032E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-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 0.013255554 -0.001465710 -0.018217107 2 6 0.002557338 -0.003909100 -0.006993960 3 6 0.003939263 -0.003969727 -0.007453995 4 6 0.013888653 -0.007674212 -0.011830450 5 1 -0.000212049 -0.000020433 0.000172039 6 1 0.000855832 -0.000298827 -0.001460442 7 6 0.000182612 0.000151388 0.001973105 8 6 0.002129919 0.000827317 0.002566786 9 1 -0.000944361 0.000470554 -0.000384095 10 6 -0.000513464 -0.000158025 0.002717030 11 6 -0.002061894 0.001556245 0.001213339 12 1 0.000110543 0.000065962 0.000260208 13 1 0.000036273 0.000240744 0.000179531 14 1 -0.000067183 0.000044722 0.000132329 15 16 -0.011279765 -0.005390205 0.030218825 16 8 -0.015766715 0.014714484 0.005669543 17 8 -0.006360043 0.005888092 0.002367214 18 1 0.000379237 -0.000378074 -0.000835299 19 1 -0.000129750 -0.000695195 -0.000294600 ------------------------------------------------------------------- Cartesian Forces: Max 0.030218825 RMS 0.006938474 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 = 0.000005859 at pt 33 Maximum DWI gradient std dev = 0.004430148 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26516 NET REACTION COORDINATE UP TO THIS POINT = 3.71895 # 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 0.805780 -0.610114 1.372939 2 6 0 -0.542427 -0.338523 0.838927 3 6 0 -0.793157 0.948839 0.319693 4 6 0 0.358115 1.896823 0.370262 5 1 0 -1.262334 -2.376082 0.967915 6 1 0 0.950596 -1.629213 1.744831 7 6 0 -1.458448 -1.376953 0.583031 8 6 0 -1.944752 1.188135 -0.449285 9 1 0 0.709743 2.125098 1.392381 10 6 0 -2.823910 0.143344 -0.727302 11 6 0 -2.575706 -1.139685 -0.212201 12 1 0 -2.126793 2.179914 -0.860239 13 1 0 -3.695448 0.312997 -1.356426 14 1 0 -3.256844 -1.956319 -0.449964 15 16 0 1.973985 -0.285960 -0.167800 16 8 0 1.507797 1.285468 -0.324047 17 8 0 1.741632 -1.346925 -1.127560 18 1 0 0.207477 2.834006 -0.192565 19 1 0 1.138345 0.080662 2.157930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475328 0.000000 3 C 2.469061 1.410592 0.000000 4 C 2.736877 2.455075 1.492200 0.000000 5 H 2.749506 2.164844 3.419856 4.608770 0.000000 6 H 1.094458 2.171557 3.423163 3.830588 2.461396 7 C 2.517683 1.408160 2.433365 3.750037 1.088511 8 C 3.757609 2.440634 1.405262 2.545014 3.895869 9 H 2.736966 2.818451 2.189281 1.104753 4.932532 10 C 4.260677 2.808992 2.422598 3.795342 3.414644 11 C 3.771944 2.425068 2.796842 4.262271 2.155527 12 H 4.622913 3.426355 2.164802 2.787300 4.984630 13 H 5.344401 3.896870 3.411299 4.682023 4.307407 14 H 4.651898 3.412706 3.886138 5.346719 2.482872 15 S 1.960525 2.710828 3.069113 2.768589 4.016493 16 O 2.639284 2.862390 2.412905 1.475665 4.769669 17 O 2.769694 3.178186 3.713520 3.831382 3.804469 18 H 3.830239 3.419250 2.194888 1.103530 5.536432 19 H 1.097261 2.177264 2.804202 2.665137 3.635243 6 7 8 9 10 6 H 0.000000 7 C 2.686431 0.000000 8 C 4.597243 2.807463 0.000000 9 H 3.778502 4.197673 3.363923 0.000000 10 C 4.847711 2.427502 1.393485 4.572429 0.000000 11 C 4.062563 1.391745 2.423440 4.901802 1.404670 12 H 5.546725 3.896282 1.088874 3.622601 2.156678 13 H 5.914026 3.409046 2.157246 5.499578 1.088190 14 H 4.756751 2.153363 3.407224 5.982141 2.161697 15 S 2.551433 3.679077 4.196271 3.137782 4.849448 16 O 3.617471 4.087773 3.456191 2.070747 4.497861 17 O 2.992667 3.628710 4.525043 4.412464 4.819262 18 H 4.921997 4.594457 2.721560 1.807450 4.088388 19 H 1.769060 3.368721 4.186831 2.224743 4.901833 11 12 13 14 15 11 C 0.000000 12 H 3.411923 0.000000 13 H 2.161795 2.488426 0.000000 14 H 1.089666 4.307408 2.482709 0.000000 15 S 4.629310 4.834913 5.823578 5.498298 0.000000 16 O 4.750671 3.781240 5.393076 5.764273 1.646552 17 O 4.418171 5.241637 5.689425 5.080871 1.449405 18 H 4.851465 2.514447 4.789874 5.917347 3.585436 19 H 4.571755 4.917045 5.980822 5.501644 2.498345 16 17 18 19 16 O 0.000000 17 O 2.762211 0.000000 18 H 2.026348 4.550608 0.000000 19 H 2.783570 3.632686 3.737946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7614991 0.8519189 0.7091559 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4631377076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000019 -0.000064 -0.000247 Rot= 1.000000 -0.000023 -0.000039 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627979413407E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-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=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.74D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.70D-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 0.009973541 -0.002211145 -0.014599002 2 6 0.003152030 -0.003717218 -0.006830260 3 6 0.003770169 -0.003552586 -0.006706314 4 6 0.006381445 -0.003226203 -0.007761620 5 1 -0.000222833 -0.000029759 0.000201180 6 1 0.000694296 -0.000369422 -0.001274960 7 6 -0.000024751 -0.000334037 0.001406801 8 6 0.001501650 0.000539070 0.001775844 9 1 -0.000675103 0.000366080 -0.000367134 10 6 -0.000575799 0.000337345 0.002632688 11 6 -0.001795456 0.001227676 0.001690055 12 1 0.000057159 0.000077688 0.000272835 13 1 -0.000028673 0.000213733 0.000240171 14 1 -0.000141505 0.000083613 0.000203715 15 16 -0.008058823 -0.004230970 0.026521151 16 8 -0.007612296 0.009370683 0.001288281 17 8 -0.006386914 0.006311546 0.002235376 18 1 0.000037036 -0.000167533 -0.000623436 19 1 -0.000045171 -0.000688561 -0.000305369 ------------------------------------------------------------------- Cartesian Forces: Max 0.026521151 RMS 0.005326855 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 = 0.000003902 at pt 33 Maximum DWI gradient std dev = 0.004972938 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26452 NET REACTION COORDINATE UP TO THIS POINT = 3.98347 # 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 0.817318 -0.613751 1.355495 2 6 0 -0.537955 -0.343460 0.829600 3 6 0 -0.788240 0.944188 0.311007 4 6 0 0.363489 1.894501 0.361349 5 1 0 -1.265969 -2.376701 0.971331 6 1 0 0.960153 -1.635693 1.725705 7 6 0 -1.458554 -1.377704 0.584537 8 6 0 -1.943089 1.188668 -0.447373 9 1 0 0.700773 2.130817 1.387385 10 6 0 -2.824843 0.144000 -0.723718 11 6 0 -2.578097 -1.138159 -0.209572 12 1 0 -2.126327 2.181230 -0.855793 13 1 0 -3.696619 0.316241 -1.351920 14 1 0 -3.259880 -1.954628 -0.445857 15 16 0 1.970792 -0.287808 -0.155106 16 8 0 1.502975 1.293131 -0.324230 17 8 0 1.734964 -1.340219 -1.125414 18 1 0 0.206287 2.832265 -0.201498 19 1 0 1.137844 0.069823 2.154272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478644 0.000000 3 C 2.468997 1.410539 0.000000 4 C 2.735985 2.457708 1.494024 0.000000 5 H 2.756022 2.164292 3.419438 4.611981 0.000000 6 H 1.096277 2.171912 3.422578 3.831415 2.464507 7 C 2.521427 1.406136 2.432143 3.751930 1.088436 8 C 3.757512 2.439770 1.403064 2.544118 3.896546 9 H 2.747226 2.822697 2.187198 1.105602 4.935473 10 C 4.261765 2.807181 2.420476 3.795666 3.414265 11 C 3.775352 2.423552 2.794773 4.263320 2.156432 12 H 4.622419 3.426008 2.163832 2.786186 4.985311 13 H 5.345148 3.895047 3.408564 4.680883 4.307840 14 H 4.654714 3.410503 3.883939 5.347539 2.482388 15 S 1.928382 2.695656 3.057341 2.759098 4.013596 16 O 2.632072 2.859223 2.403114 1.459484 4.776316 17 O 2.743126 3.159394 3.694371 3.815078 3.804764 18 H 3.830485 3.420861 2.194671 1.104949 5.538627 19 H 1.099115 2.175744 2.805698 2.672760 3.628105 6 7 8 9 10 6 H 0.000000 7 C 2.686814 0.000000 8 C 4.596532 2.808180 0.000000 9 H 3.790559 4.197258 3.353206 0.000000 10 C 4.846976 2.427726 1.394700 4.564445 0.000000 11 C 4.063503 1.393329 2.423614 4.897699 1.403267 12 H 5.546115 3.896983 1.088835 3.609277 2.157701 13 H 5.913320 3.410021 2.157359 5.489401 1.088255 14 H 4.756689 2.153910 3.407969 5.978161 2.161180 15 S 2.525002 3.673603 4.193312 3.137193 4.848493 16 O 3.615923 4.090217 3.449846 2.067576 4.495565 17 O 2.969262 3.622692 4.514763 4.408151 4.812078 18 H 4.923929 4.594931 2.716926 1.805850 4.085001 19 H 1.767492 3.361649 4.184797 2.242062 4.898083 11 12 13 14 15 11 C 0.000000 12 H 3.411750 0.000000 13 H 2.161326 2.488000 0.000000 14 H 1.089624 4.307936 2.483654 0.000000 15 S 4.628007 4.834614 5.823812 5.497523 0.000000 16 O 4.751786 3.774005 5.389456 5.766067 1.657355 17 O 4.413852 5.232864 5.683067 5.078165 1.450751 18 H 4.849446 2.508593 4.783986 5.915097 3.584758 19 H 4.566749 4.916639 5.977134 5.495367 2.480913 16 17 18 19 16 O 0.000000 17 O 2.762290 0.000000 18 H 2.016283 4.538733 0.000000 19 H 2.787969 3.619545 3.748138 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7696312 0.8548131 0.7098646 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7529311283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000096 -0.000080 -0.000222 Rot= 1.000000 -0.000036 -0.000058 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650213536229E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-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=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-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 0.006491287 -0.002862500 -0.010194764 2 6 0.003168775 -0.003355073 -0.006429385 3 6 0.003249782 -0.003051287 -0.005739011 4 6 0.001910298 -0.000483405 -0.005186780 5 1 -0.000208490 -0.000034097 0.000198979 6 1 0.000457636 -0.000424258 -0.001007874 7 6 -0.000108235 -0.000692195 0.000769135 8 6 0.000922818 0.000230520 0.001019757 9 1 -0.000454100 0.000297015 -0.000327246 10 6 -0.000761929 0.000574500 0.002477345 11 6 -0.001633745 0.000951360 0.002034553 12 1 0.000007275 0.000072585 0.000259242 13 1 -0.000104009 0.000175595 0.000296561 14 1 -0.000214993 0.000114928 0.000284055 15 16 -0.004080477 -0.002828696 0.021620581 16 8 -0.002194590 0.005612456 -0.001248125 17 8 -0.006244213 0.006429988 0.001846677 18 1 -0.000145020 -0.000051907 -0.000475590 19 1 -0.000058070 -0.000675527 -0.000198108 ------------------------------------------------------------------- Cartesian Forces: Max 0.021620581 RMS 0.004050087 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 = 0.000002040 at pt 33 Maximum DWI gradient std dev = 0.004030355 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26431 NET REACTION COORDINATE UP TO THIS POINT = 4.24777 # 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 0.826413 -0.619470 1.340657 2 6 0 -0.532550 -0.349164 0.818412 3 6 0 -0.782834 0.939052 0.301347 4 6 0 0.365247 1.894629 0.352953 5 1 0 -1.270165 -2.377645 0.975284 6 1 0 0.967298 -1.645011 1.706753 7 6 0 -1.458786 -1.379201 0.585348 8 6 0 -1.941820 1.188837 -0.446097 9 1 0 0.692823 2.136943 1.381067 10 6 0 -2.826515 0.145054 -0.719303 11 6 0 -2.581117 -1.136615 -0.205667 12 1 0 -2.126619 2.182663 -0.850653 13 1 0 -3.699750 0.319673 -1.344918 14 1 0 -3.265336 -1.951935 -0.438822 15 16 0 1.969334 -0.289227 -0.141929 16 8 0 1.502024 1.299239 -0.326595 17 8 0 1.726544 -1.331418 -1.123280 18 1 0 0.202598 2.831567 -0.211127 19 1 0 1.135951 0.056007 2.152638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480738 0.000000 3 C 2.469581 1.410496 0.000000 4 C 2.740242 2.461158 1.494618 0.000000 5 H 2.760492 2.164121 3.419380 4.616730 0.000000 6 H 1.098003 2.172075 3.422792 3.837224 2.465369 7 C 2.523850 1.404710 2.431433 3.754873 1.088356 8 C 3.758401 2.439359 1.401540 2.541492 3.897594 9 H 2.759944 2.828224 2.185932 1.105911 4.939584 10 C 4.262841 2.805548 2.418428 3.794482 3.414361 11 C 3.777541 2.421868 2.792719 4.263984 2.157173 12 H 4.623222 3.425928 2.163199 2.782270 4.986378 13 H 5.346069 3.893392 3.406203 4.678403 4.308334 14 H 4.656653 3.408465 3.881813 5.348280 2.482263 15 S 1.900892 2.680535 3.046242 2.754492 4.012980 16 O 2.630138 2.857931 2.396794 1.452080 4.785332 17 O 2.718104 3.136637 3.671726 3.799969 3.805105 18 H 3.834949 3.423075 2.194383 1.105664 5.541885 19 H 1.100635 2.174447 2.808698 2.685774 3.619147 6 7 8 9 10 6 H 0.000000 7 C 2.685906 0.000000 8 C 4.596567 2.809274 0.000000 9 H 3.805862 4.198317 3.343467 0.000000 10 C 4.845936 2.428199 1.395281 4.556854 0.000000 11 C 4.062889 1.394338 2.423682 4.894138 1.402397 12 H 5.546507 3.898074 1.088810 3.596097 2.158462 13 H 5.912192 3.410868 2.157230 5.479795 1.088313 14 H 4.755301 2.154198 3.408254 5.974775 2.160694 15 S 2.501970 3.670012 4.192173 3.136128 4.849962 16 O 3.617879 4.095374 3.447685 2.067042 4.496956 17 O 2.946843 3.614972 4.501905 4.401120 4.803490 18 H 4.929785 4.596209 2.711512 1.804966 4.080578 19 H 1.766556 3.353936 4.184424 2.263179 4.894601 11 12 13 14 15 11 C 0.000000 12 H 3.411771 0.000000 13 H 2.161020 2.487925 0.000000 14 H 1.089616 4.308269 2.483934 0.000000 15 S 4.629118 4.836255 5.827216 5.500410 0.000000 16 O 4.756054 3.771223 5.390267 5.771521 1.666045 17 O 4.408617 5.222064 5.676256 5.076651 1.451949 18 H 4.847222 2.501064 4.777385 5.912723 3.586851 19 H 4.560762 4.918007 5.973812 5.488063 2.465513 16 17 18 19 16 O 0.000000 17 O 2.757802 0.000000 18 H 2.012429 4.526022 0.000000 19 H 2.797541 3.606298 3.763278 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7774147 0.8571386 0.7101938 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9810827234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000214 -0.000117 -0.000151 Rot= 1.000000 -0.000039 -0.000072 0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667063178038E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-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=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-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 0.003477405 -0.003193639 -0.005961181 2 6 0.002644014 -0.002868711 -0.005661627 3 6 0.002624186 -0.002506712 -0.004802284 4 6 0.000376804 0.000367407 -0.004065251 5 1 -0.000170161 -0.000037608 0.000151451 6 1 0.000215654 -0.000433865 -0.000724965 7 6 -0.000131802 -0.000872536 0.000151984 8 6 0.000509120 -0.000043379 0.000434113 9 1 -0.000305884 0.000246111 -0.000302473 10 6 -0.001037013 0.000571573 0.002309868 11 6 -0.001640847 0.000715399 0.002174046 12 1 -0.000022940 0.000048381 0.000210285 13 1 -0.000169633 0.000139293 0.000337001 14 1 -0.000269587 0.000128461 0.000348533 15 16 -0.000319116 -0.001361931 0.016480149 16 8 0.000384819 0.003479195 -0.001913045 17 8 -0.005852399 0.006298432 0.001281443 18 1 -0.000168468 -0.000030314 -0.000412759 19 1 -0.000144150 -0.000645556 -0.000035289 ------------------------------------------------------------------- Cartesian Forces: Max 0.016480149 RMS 0.003081356 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 = 0.000001045 at pt 33 Maximum DWI gradient std dev = 0.003710350 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26449 NET REACTION COORDINATE UP TO THIS POINT = 4.51226 # 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 0.832009 -0.627025 1.330393 2 6 0 -0.527174 -0.355269 0.806285 3 6 0 -0.777304 0.933675 0.290979 4 6 0 0.365784 1.895426 0.343944 5 1 0 -1.274288 -2.379046 0.978501 6 1 0 0.970577 -1.656705 1.689877 7 6 0 -1.459168 -1.381362 0.585070 8 6 0 -1.940954 1.188469 -0.445618 9 1 0 0.685761 2.143341 1.373213 10 6 0 -2.829338 0.146249 -0.713994 11 6 0 -2.585176 -1.135157 -0.200572 12 1 0 -2.127472 2.183691 -0.845871 13 1 0 -3.705347 0.323230 -1.335134 14 1 0 -3.273539 -1.948463 -0.428561 15 16 0 1.970331 -0.289840 -0.129276 16 8 0 1.503890 1.304155 -0.329816 17 8 0 1.716691 -1.320504 -1.121599 18 1 0 0.198503 2.830530 -0.222564 19 1 0 1.131020 0.039617 2.154815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481864 0.000000 3 C 2.471044 1.410490 0.000000 4 C 2.748310 2.465109 1.494799 0.000000 5 H 2.762227 2.164143 3.419620 4.622079 0.000000 6 H 1.099395 2.172033 3.423751 3.846420 2.463179 7 C 2.524683 1.403715 2.431219 3.758448 1.088275 8 C 3.760261 2.439091 1.400563 2.538551 3.898683 9 H 2.774554 2.834726 2.185196 1.106003 4.944651 10 C 4.264145 2.804056 2.416785 3.793107 3.414651 11 C 3.778784 2.420198 2.791072 4.264868 2.157754 12 H 4.625450 3.425915 2.162850 2.777604 4.987468 13 H 5.347487 3.891891 3.404455 4.676025 4.308741 14 H 4.657859 3.406704 3.880161 5.349479 2.482384 15 S 1.881516 2.667787 3.036957 2.752071 4.014910 16 O 2.633851 2.858257 2.393009 1.448737 4.795408 17 O 2.697377 3.111807 3.646466 3.783513 3.804850 18 H 3.842876 3.425559 2.194080 1.106044 5.545391 19 H 1.101585 2.173494 2.813348 2.703492 3.608206 6 7 8 9 10 6 H 0.000000 7 C 2.683295 0.000000 8 C 4.596995 2.810421 0.000000 9 H 3.823839 4.200645 3.334600 0.000000 10 C 4.844439 2.428689 1.395519 4.549805 0.000000 11 C 4.060688 1.394899 2.423697 4.891255 1.401863 12 H 5.547663 3.899209 1.088788 3.583329 2.158976 13 H 5.910591 3.411471 2.157072 5.470811 1.088360 14 H 4.752412 2.154296 3.408287 5.972044 2.160233 15 S 2.485386 3.669220 4.193283 3.134959 4.854780 16 O 3.623571 4.102284 3.448731 2.067336 4.501689 17 O 2.928158 3.605899 4.486677 4.391484 4.794151 18 H 4.938502 4.597845 2.706177 1.804482 4.076111 19 H 1.766187 3.345498 4.185587 2.287971 4.891408 11 12 13 14 15 11 C 0.000000 12 H 3.411840 0.000000 13 H 2.160765 2.488048 0.000000 14 H 1.089629 4.308401 2.483731 0.000000 15 S 4.633820 4.839820 5.834661 5.508065 0.000000 16 O 4.763130 3.771829 5.395278 5.780407 1.672903 17 O 4.403260 5.208935 5.669740 5.077108 1.453033 18 H 4.845206 2.493405 4.771206 5.910693 3.589539 19 H 4.553905 4.921275 5.970814 5.479638 2.455617 16 17 18 19 16 O 0.000000 17 O 2.749734 0.000000 18 H 2.011309 4.510460 0.000000 19 H 2.812735 3.595529 3.782951 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7848208 0.8585695 0.7100991 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1424968909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000343 -0.000173 -0.000073 Rot= 1.000000 -0.000029 -0.000078 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680206895319E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-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=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-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 0.001443365 -0.003070440 -0.002902659 2 6 0.001895832 -0.002351350 -0.004607526 3 6 0.002055501 -0.002047490 -0.004029655 4 6 0.000180396 0.000248535 -0.003586021 5 1 -0.000122140 -0.000045196 0.000072609 6 1 0.000046108 -0.000387506 -0.000496293 7 6 -0.000189207 -0.000899241 -0.000340805 8 6 0.000264234 -0.000273679 0.000025792 9 1 -0.000219098 0.000198434 -0.000287713 10 6 -0.001318647 0.000469610 0.002179949 11 6 -0.001763095 0.000507069 0.002130105 12 1 -0.000027269 0.000014610 0.000135905 13 1 -0.000211675 0.000115877 0.000358327 14 1 -0.000294040 0.000125690 0.000374915 15 16 0.002254153 -0.000194307 0.012207228 16 8 0.001539903 0.002183729 -0.001632235 17 8 -0.005191092 0.006048584 0.000709203 18 1 -0.000116077 -0.000057696 -0.000396331 19 1 -0.000227152 -0.000585234 0.000085204 ------------------------------------------------------------------- Cartesian Forces: Max 0.012207228 RMS 0.002417803 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 = 0.000000394 at pt 33 Maximum DWI gradient std dev = 0.003715185 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26452 NET REACTION COORDINATE UP TO THIS POINT = 4.77678 # 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 0.834415 -0.635315 1.324554 2 6 0 -0.522688 -0.361321 0.794580 3 6 0 -0.772023 0.928234 0.280302 4 6 0 0.366434 1.895626 0.334050 5 1 0 -1.277774 -2.381027 0.979671 6 1 0 0.970498 -1.669161 1.675908 7 6 0 -1.459851 -1.383932 0.583621 8 6 0 -1.940422 1.187439 -0.446004 9 1 0 0.679326 2.149570 1.364084 10 6 0 -2.833514 0.147413 -0.707835 11 6 0 -2.590498 -1.133904 -0.194647 12 1 0 -2.128314 2.183807 -0.842700 13 1 0 -3.713346 0.326992 -1.322860 14 1 0 -3.284051 -1.944670 -0.415899 15 16 0 1.973547 -0.289611 -0.117730 16 8 0 1.507987 1.307863 -0.332754 17 8 0 1.706320 -1.307819 -1.120709 18 1 0 0.195507 2.828153 -0.236159 19 1 0 1.123121 0.022350 2.160302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482456 0.000000 3 C 2.473013 1.410532 0.000000 4 C 2.757855 2.469096 1.494931 0.000000 5 H 2.761847 2.164168 3.419957 4.627094 0.000000 6 H 1.100367 2.171817 3.424990 3.856577 2.458907 7 C 2.524493 1.403036 2.431300 3.762060 1.088212 8 C 3.762583 2.438786 1.399951 2.536059 3.899436 9 H 2.789480 2.841434 2.184642 1.106056 4.950183 10 C 4.265792 2.802852 2.415749 3.792287 3.414822 11 C 3.779761 2.418944 2.790132 4.266264 2.158143 12 H 4.628412 3.425842 2.162665 2.773365 4.988202 13 H 5.349483 3.890710 3.403380 4.674458 4.308947 14 H 4.658900 3.405492 3.879247 5.351293 2.482573 15 S 1.870112 2.658692 3.029807 2.749942 4.018631 16 O 2.641271 2.860192 2.391318 1.446802 4.805292 17 O 2.681752 3.087502 3.620076 3.764795 3.803706 18 H 3.852225 3.427969 2.193750 1.106328 5.548364 19 H 1.101974 2.172806 2.818971 2.723405 3.596443 6 7 8 9 10 6 H 0.000000 7 C 2.679746 0.000000 8 C 4.597405 2.811232 0.000000 9 H 3.842489 4.203669 3.326438 0.000000 10 C 4.842797 2.428956 1.395645 4.543295 0.000000 11 C 4.057852 1.395198 2.423719 4.889027 1.401496 12 H 5.548998 3.899999 1.088770 3.571261 2.159258 13 H 5.908945 3.411769 2.156967 5.462328 1.088397 14 H 4.748973 2.154338 3.408277 5.969882 2.159866 15 S 2.475158 3.671192 4.196260 3.133750 4.862824 16 O 3.631294 4.110178 3.452369 2.067465 4.509542 17 O 2.914287 3.596550 4.469929 4.379778 4.785213 18 H 4.947974 4.599338 2.701512 1.804255 4.072323 19 H 1.766109 3.336959 4.187548 2.314299 4.888437 11 12 13 14 15 11 C 0.000000 12 H 3.411860 0.000000 13 H 2.160525 2.488100 0.000000 14 H 1.089638 4.308389 2.483409 0.000000 15 S 4.642117 4.844444 5.845793 5.520006 0.000000 16 O 4.772722 3.774918 5.404141 5.792195 1.677768 17 O 4.398918 5.193569 5.664473 5.079974 1.454003 18 H 4.843701 2.486607 4.766115 5.909270 3.591087 19 H 4.546831 4.925621 5.967967 5.470753 2.451525 16 17 18 19 16 O 0.000000 17 O 2.738979 0.000000 18 H 2.010775 4.491242 0.000000 19 H 2.831253 3.588106 3.804737 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7921697 0.8589781 0.7096067 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2467323180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000435 -0.000219 -0.000030 Rot= 1.000000 -0.000010 -0.000078 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.690965141861E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-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=1.30D-02 Max=9.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.71D-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 0.000389649 -0.002608311 -0.001275036 2 6 0.001234046 -0.001904026 -0.003561098 3 6 0.001593671 -0.001727866 -0.003422843 4 6 0.000275164 -0.000081879 -0.003264293 5 1 -0.000082654 -0.000055646 -0.000002960 6 1 -0.000030726 -0.000309696 -0.000342273 7 6 -0.000290760 -0.000840083 -0.000633285 8 6 0.000128638 -0.000455542 -0.000253853 9 1 -0.000172666 0.000156495 -0.000272189 10 6 -0.001538831 0.000376792 0.002083807 11 6 -0.001878054 0.000348611 0.001990061 12 1 -0.000014844 -0.000015900 0.000058238 13 1 -0.000230722 0.000104327 0.000364060 14 1 -0.000291124 0.000114156 0.000364821 15 16 0.003413605 0.000420720 0.009259127 16 8 0.002160656 0.001322251 -0.001071191 17 8 -0.004350150 0.005740042 0.000238511 18 1 -0.000057376 -0.000092674 -0.000386081 19 1 -0.000257521 -0.000491772 0.000126476 ------------------------------------------------------------------- Cartesian Forces: Max 0.009259127 RMS 0.002002865 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 = 0.000000084 at pt 32 Maximum DWI gradient std dev = 0.003855121 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26491 NET REACTION COORDINATE UP TO THIS POINT = 5.04168 # 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 0.834797 -0.643207 1.321452 2 6 0 -0.519366 -0.367086 0.784039 3 6 0 -0.767208 0.922769 0.269616 4 6 0 0.367482 1.894855 0.323505 5 1 0 -1.280566 -2.383578 0.978493 6 1 0 0.968687 -1.680762 1.664633 7 6 0 -1.460970 -1.386671 0.581305 8 6 0 -1.940138 1.185745 -0.447225 9 1 0 0.673102 2.155425 1.354151 10 6 0 -2.838983 0.148520 -0.700941 11 6 0 -2.596976 -1.132865 -0.188229 12 1 0 -2.128662 2.182828 -0.841807 13 1 0 -3.723315 0.331047 -1.308645 14 1 0 -3.296037 -1.940900 -0.401984 15 16 0 1.978119 -0.288884 -0.107249 16 8 0 1.513964 1.310461 -0.334713 17 8 0 1.696403 -1.293868 -1.120746 18 1 0 0.193953 2.824218 -0.251558 19 1 0 1.113592 0.006147 2.167082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482840 0.000000 3 C 2.474886 1.410597 0.000000 4 C 2.766955 2.472846 1.495118 0.000000 5 H 2.760666 2.164134 3.420230 4.631421 0.000000 6 H 1.101009 2.171519 3.426045 3.865891 2.454359 7 C 2.524105 1.402595 2.431454 3.765383 1.088176 8 C 3.764777 2.438419 1.399564 2.534161 3.899714 9 H 2.803490 2.847819 2.184068 1.106134 4.955854 10 C 4.267735 2.802078 2.415304 3.792175 3.414774 11 C 3.781002 2.418303 2.789857 4.268134 2.158347 12 H 4.631225 3.425678 2.162536 2.769768 4.988469 13 H 5.351913 3.889988 3.402883 4.673760 4.308969 14 H 4.660261 3.404915 3.878998 5.353571 2.482701 15 S 1.863844 2.652912 3.024393 2.747438 4.023134 16 O 2.649711 2.863599 2.391499 1.445403 4.814544 17 O 2.670217 3.065414 3.593880 3.744309 3.802185 18 H 3.861097 3.430117 2.193390 1.106582 5.550529 19 H 1.102033 2.172248 2.824532 2.742749 3.585460 6 7 8 9 10 6 H 0.000000 7 C 2.676438 0.000000 8 C 4.597616 2.811548 0.000000 9 H 3.860065 4.206899 3.318774 0.000000 10 C 4.841546 2.428968 1.395754 4.537159 0.000000 11 C 4.055521 1.395389 2.423730 4.887249 1.401209 12 H 5.550058 3.900305 1.088765 3.559896 2.159354 13 H 5.907846 3.411843 2.156913 5.454111 1.088423 14 H 4.746204 2.154414 3.408286 5.968078 2.159618 15 S 2.468976 3.675129 4.200340 3.132636 4.873219 16 O 3.638973 4.118719 3.458184 2.067190 4.520219 17 O 2.904754 3.588119 4.452701 4.366908 4.777703 18 H 4.956495 4.600436 2.697633 1.804208 4.069399 19 H 1.766102 3.329114 4.189429 2.339718 4.885558 11 12 13 14 15 11 C 0.000000 12 H 3.411788 0.000000 13 H 2.160326 2.487961 0.000000 14 H 1.089632 4.308287 2.483212 0.000000 15 S 4.652995 4.849184 5.859524 5.534686 0.000000 16 O 4.784467 3.779801 5.416354 5.806202 1.680799 17 O 4.396432 5.176519 5.661183 5.085246 1.454831 18 H 4.842706 2.480789 4.762176 5.908384 3.591027 19 H 4.540171 4.929864 5.965057 5.462227 2.450924 16 17 18 19 16 O 0.000000 17 O 2.726474 0.000000 18 H 2.010175 4.468946 0.000000 19 H 2.849651 3.583228 3.825843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7998211 0.8584909 0.7087897 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3116067021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000477 -0.000236 -0.000029 Rot= 1.000000 0.000015 -0.000076 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700164930312E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-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=1.30D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-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 -0.000061906 -0.002050757 -0.000592342 2 6 0.000760104 -0.001561850 -0.002743051 3 6 0.001236950 -0.001504974 -0.002953716 4 6 0.000342795 -0.000331108 -0.002971571 5 1 -0.000058974 -0.000061912 -0.000051714 6 1 -0.000050455 -0.000232831 -0.000239919 7 6 -0.000391906 -0.000751048 -0.000733468 8 6 0.000046505 -0.000575281 -0.000440449 9 1 -0.000151525 0.000126682 -0.000255101 10 6 -0.001662527 0.000318154 0.001993250 11 6 -0.001912142 0.000251137 0.001835900 12 1 0.000000196 -0.000037799 -0.000005002 13 1 -0.000233295 0.000097569 0.000358976 14 1 -0.000273082 0.000100143 0.000337529 15 16 0.003636650 0.000556437 0.007326501 16 8 0.002495799 0.000793495 -0.000482281 17 8 -0.003460492 0.005366033 -0.000130122 18 1 -0.000016719 -0.000117771 -0.000369969 19 1 -0.000245978 -0.000384317 0.000116550 ------------------------------------------------------------------- Cartesian Forces: Max 0.007326501 RMS 0.001719207 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 = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004224084 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 5.30696 # 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 0.834106 -0.650169 1.319595 2 6 0 -0.517068 -0.372547 0.774614 3 6 0 -0.762899 0.917277 0.258968 4 6 0 0.368790 1.893265 0.312544 5 1 0 -1.282960 -2.386537 0.975597 6 1 0 0.966306 -1.690739 1.655637 7 6 0 -1.462569 -1.389440 0.578562 8 6 0 -1.940061 1.183494 -0.449189 9 1 0 0.666570 2.161101 1.343747 10 6 0 -2.845527 0.149598 -0.693428 11 6 0 -2.604357 -1.131962 -0.181438 12 1 0 -2.128428 2.180858 -0.843170 13 1 0 -3.734779 0.335382 -1.292941 14 1 0 -3.308866 -1.937254 -0.387428 15 16 0 1.983311 -0.288069 -0.097584 16 8 0 1.521464 1.312270 -0.335313 17 8 0 1.687583 -1.279101 -1.121753 18 1 0 0.193550 2.818946 -0.268366 19 1 0 1.103533 -0.007873 2.173542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483155 0.000000 3 C 2.476336 1.410663 0.000000 4 C 2.774838 2.476319 1.495374 0.000000 5 H 2.759580 2.164057 3.420410 4.635151 0.000000 6 H 1.101448 2.171228 3.426745 3.873759 2.450671 7 C 2.523959 1.402313 2.431589 3.768395 1.088162 8 C 3.766553 2.438004 1.399310 2.532747 3.899605 9 H 2.816360 2.853819 2.183397 1.106250 4.961573 10 C 4.269846 2.801697 2.415311 3.792649 3.414563 11 C 3.782625 2.418165 2.790037 4.270318 2.158420 12 H 4.633451 3.425432 2.162409 2.766673 4.988369 13 H 5.354565 3.889680 3.402807 4.673741 4.308888 14 H 4.662052 3.404818 3.879191 5.356117 2.482737 15 S 1.860158 2.649483 3.020209 2.744650 4.027880 16 O 2.657508 2.868128 2.393220 1.444275 4.823324 17 O 2.661609 3.046069 3.568660 3.722947 3.801239 18 H 3.868681 3.431969 2.192993 1.106820 5.551989 19 H 1.101980 2.171713 2.829322 2.759980 3.576096 6 7 8 9 10 6 H 0.000000 7 C 2.674006 0.000000 8 C 4.597660 2.811452 0.000000 9 H 3.876053 4.210117 3.311323 0.000000 10 C 4.840973 2.428821 1.395873 4.531120 0.000000 11 C 4.054222 1.395555 2.423699 4.885633 1.400961 12 H 5.550737 3.900221 1.088778 3.548945 2.159322 13 H 5.907578 3.411814 2.156901 5.445846 1.088439 14 H 4.744679 2.154541 3.408300 5.966370 2.159461 15 S 2.464867 3.680256 4.204994 3.132040 4.885106 16 O 3.645565 4.127815 3.465791 2.066543 4.533284 17 O 2.898893 3.581439 4.435823 4.353866 4.772183 18 H 4.963487 4.601145 2.694382 1.804278 4.067196 19 H 1.766096 3.322284 4.190649 2.363037 4.882560 11 12 13 14 15 11 C 0.000000 12 H 3.411623 0.000000 13 H 2.160183 2.487657 0.000000 14 H 1.089615 4.308130 2.483190 0.000000 15 S 4.665393 4.853648 5.874872 5.550762 0.000000 16 O 4.797952 3.786036 5.431339 5.821873 1.682529 17 O 4.396202 5.158572 5.660201 5.092828 1.455514 18 H 4.842056 2.475709 4.759160 5.907836 3.589701 19 H 4.534088 4.933221 5.961844 5.454387 2.451639 16 17 18 19 16 O 0.000000 17 O 2.713170 0.000000 18 H 2.009455 4.444592 0.000000 19 H 2.865624 3.579959 3.844723 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8078728 0.8573108 0.7077101 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3500656019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000493 -0.000227 -0.000047 Rot= 1.000000 0.000042 -0.000074 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708212069189E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-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=1.29D-02 Max=9.12D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-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 -0.000239766 -0.001558070 -0.000346590 2 6 0.000449159 -0.001303714 -0.002179228 3 6 0.000966218 -0.001328826 -0.002597282 4 6 0.000343486 -0.000454407 -0.002691654 5 1 -0.000048050 -0.000060810 -0.000071444 6 1 -0.000049685 -0.000170970 -0.000167282 7 6 -0.000466770 -0.000654662 -0.000702330 8 6 -0.000015146 -0.000631540 -0.000556557 9 1 -0.000145672 0.000109134 -0.000238546 10 6 -0.001687071 0.000281125 0.001889008 11 6 -0.001866400 0.000199405 0.001705038 12 1 0.000009668 -0.000051421 -0.000047772 13 1 -0.000224345 0.000090816 0.000346008 14 1 -0.000249787 0.000087712 0.000308830 15 16 0.003427289 0.000429126 0.005966397 16 8 0.002621547 0.000506351 0.000063093 17 8 -0.002613063 0.004927522 -0.000419134 18 1 0.000007101 -0.000131638 -0.000349395 19 1 -0.000218714 -0.000285133 0.000088841 ------------------------------------------------------------------- Cartesian Forces: Max 0.005966397 RMS 0.001497216 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 = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004553398 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26545 NET REACTION COORDINATE UP TO THIS POINT = 5.57241 # 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 0.832833 -0.656145 1.318167 2 6 0 -0.515554 -0.377733 0.765960 3 6 0 -0.759056 0.911779 0.248271 4 6 0 0.370138 1.891155 0.301324 5 1 0 -1.285292 -2.389652 0.971897 6 1 0 0.963784 -1.699003 1.648583 7 6 0 -1.464632 -1.392148 0.575775 8 6 0 -1.940198 1.180839 -0.451789 9 1 0 0.659257 2.166934 1.333060 10 6 0 -2.852874 0.150663 -0.685423 11 6 0 -2.612392 -1.131109 -0.174254 12 1 0 -2.127807 2.178118 -0.846417 13 1 0 -3.747292 0.339897 -1.276126 14 1 0 -3.322201 -1.933697 -0.372339 15 16 0 1.988696 -0.287442 -0.088591 16 8 0 1.530130 1.313625 -0.334320 17 8 0 1.680235 -1.263902 -1.123730 18 1 0 0.193934 2.812645 -0.286347 19 1 0 1.093471 -0.019431 2.178929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483440 0.000000 3 C 2.477332 1.410721 0.000000 4 C 2.781509 2.479554 1.495684 0.000000 5 H 2.758877 2.163961 3.420527 4.638472 0.000000 6 H 1.101760 2.170995 3.427132 3.880304 2.448110 7 C 2.524122 1.402126 2.431702 3.771177 1.088159 8 C 3.767885 2.437554 1.399133 2.531675 3.899255 9 H 2.828450 2.859565 2.182612 1.106401 4.967312 10 C 4.271973 2.801568 2.415607 3.793519 3.414268 11 C 3.784507 2.418328 2.790479 4.272673 2.158423 12 H 4.635068 3.425126 2.162276 2.763943 4.988047 13 H 5.357238 3.889632 3.402997 4.674181 4.308768 14 H 4.664146 3.404999 3.879639 5.358794 2.482713 15 S 1.857667 2.647580 3.016910 2.741906 4.032731 16 O 2.664006 2.873348 2.396094 1.443317 4.831880 17 O 2.655243 3.029474 3.544871 3.701556 3.801751 18 H 3.874940 3.433546 2.192556 1.107045 5.552944 19 H 1.101929 2.171134 2.833099 2.774698 3.568387 6 7 8 9 10 6 H 0.000000 7 C 2.672504 0.000000 8 C 4.597626 2.811105 0.000000 9 H 3.890728 4.213247 3.303822 0.000000 10 C 4.841047 2.428602 1.396003 4.524897 0.000000 11 C 4.053921 1.395722 2.423628 4.883930 1.400737 12 H 5.551128 3.899901 1.088804 3.538075 2.159216 13 H 5.908068 3.411752 2.156919 5.437241 1.088449 14 H 4.744352 2.154706 3.408310 5.964526 2.159363 15 S 2.461854 3.686086 4.209984 3.132485 4.897851 16 O 3.650833 4.137400 3.474854 2.065601 4.548239 17 O 2.896262 3.577003 4.419932 4.341526 4.768877 18 H 4.969064 4.601563 2.691595 1.804424 4.065520 19 H 1.766082 3.316375 4.190999 2.384162 4.879251 11 12 13 14 15 11 C 0.000000 12 H 3.411394 0.000000 13 H 2.160087 2.487255 0.000000 14 H 1.089593 4.307940 2.483297 0.000000 15 S 4.678582 4.857868 5.891124 5.567431 0.000000 16 O 4.812778 3.793427 5.448516 5.838807 1.683473 17 O 4.398384 5.140582 5.661576 5.102703 1.456068 18 H 4.841615 2.471191 4.756828 5.907484 3.587592 19 H 4.528435 4.935440 5.958146 5.447159 2.452530 16 17 18 19 16 O 0.000000 17 O 2.699879 0.000000 18 H 2.008676 4.419111 0.000000 19 H 2.878216 3.577786 3.861011 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8162065 0.8556059 0.7064069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3678861847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000506 -0.000203 -0.000064 Rot= 1.000000 0.000072 -0.000074 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715322024921E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-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=1.29D-02 Max=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.95D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.10D-09 Max=5.75D-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 -0.000308215 -0.001181573 -0.000273974 2 6 0.000252459 -0.001099411 -0.001802922 3 6 0.000759729 -0.001174369 -0.002323656 4 6 0.000298133 -0.000482612 -0.002427833 5 1 -0.000044505 -0.000054102 -0.000070261 6 1 -0.000045339 -0.000125588 -0.000115300 7 6 -0.000513824 -0.000555916 -0.000599845 8 6 -0.000069349 -0.000638821 -0.000620558 9 1 -0.000147693 0.000099928 -0.000224225 10 6 -0.001633672 0.000252077 0.001764546 11 6 -0.001769866 0.000174464 0.001602606 12 1 0.000012253 -0.000058529 -0.000072477 13 1 -0.000207769 0.000082623 0.000326603 14 1 -0.000225907 0.000078373 0.000284873 15 16 0.003066159 0.000215682 0.004911123 16 8 0.002600887 0.000363842 0.000543226 17 8 -0.001854499 0.004447327 -0.000635007 18 1 0.000020647 -0.000137671 -0.000326958 19 1 -0.000189627 -0.000205723 0.000060040 ------------------------------------------------------------------- Cartesian Forces: Max 0.004911123 RMS 0.001311115 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 = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005019150 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26551 NET REACTION COORDINATE UP TO THIS POINT = 5.83792 # 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 0.831203 -0.661303 1.316758 2 6 0 -0.514615 -0.382652 0.757761 3 6 0 -0.755631 0.906317 0.237432 4 6 0 0.371341 1.888793 0.289943 5 1 0 -1.287810 -2.392674 0.968204 6 1 0 0.961177 -1.705807 1.643087 7 6 0 -1.467127 -1.394710 0.573236 8 6 0 -1.940577 1.177917 -0.454926 9 1 0 0.650832 2.173225 1.322176 10 6 0 -2.860762 0.151707 -0.677077 11 6 0 -2.620894 -1.130240 -0.166616 12 1 0 -2.127069 2.174823 -0.851112 13 1 0 -3.760446 0.344452 -1.258582 14 1 0 -3.335878 -1.930155 -0.356613 15 16 0 1.994052 -0.287129 -0.080234 16 8 0 1.539652 1.314763 -0.331583 17 8 0 1.674564 -1.248601 -1.126622 18 1 0 0.194855 2.805569 -0.305370 19 1 0 1.083629 -0.028765 2.183021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483695 0.000000 3 C 2.477987 1.410770 0.000000 4 C 2.787259 2.482586 1.496022 0.000000 5 H 2.758505 2.163864 3.420612 4.641528 0.000000 6 H 1.101986 2.170831 3.427315 3.885879 2.446466 7 C 2.524486 1.401995 2.431813 3.773806 1.088158 8 C 3.768867 2.437078 1.399007 2.530837 3.898785 9 H 2.840267 2.865195 2.181712 1.106581 4.973034 10 C 4.273987 2.801554 2.416059 3.794612 3.413943 11 C 3.786459 2.418630 2.791062 4.275099 2.158395 12 H 4.636231 3.424785 2.162146 2.761498 4.987614 13 H 5.359772 3.889696 3.403331 4.674888 4.308639 14 H 4.666339 3.405307 3.880224 5.361517 2.482670 15 S 1.855750 2.646653 3.014297 2.739500 4.037717 16 O 2.669038 2.878871 2.399777 1.442483 4.840359 17 O 2.650713 3.015505 3.522806 3.680800 3.804321 18 H 3.880134 3.434872 2.192080 1.107259 5.553559 19 H 1.101923 2.170481 2.835943 2.787136 3.561962 6 7 8 9 10 6 H 0.000000 7 C 2.671708 0.000000 8 C 4.597576 2.810637 0.000000 9 H 3.904637 4.216257 3.296078 0.000000 10 C 4.841564 2.428355 1.396137 4.518279 0.000000 11 C 4.054323 1.395888 2.423540 4.881965 1.400534 12 H 5.551359 3.899469 1.088836 3.527027 2.159072 13 H 5.909059 3.411679 2.156954 5.428084 1.088453 14 H 4.744873 2.154890 3.408320 5.962375 2.159301 15 S 2.459535 3.692359 4.215218 3.134380 4.911010 16 O 3.654832 4.147368 3.485102 2.064431 4.564615 17 O 2.896420 3.575064 4.405498 4.330535 4.767823 18 H 4.973555 4.601790 2.689179 1.804627 4.064227 19 H 1.766067 3.311128 4.190545 2.403566 4.875546 11 12 13 14 15 11 C 0.000000 12 H 3.411135 0.000000 13 H 2.160020 2.486807 0.000000 14 H 1.089571 4.307736 2.483474 0.000000 15 S 4.692124 4.862006 5.907762 5.584271 0.000000 16 O 4.828602 3.801902 5.467346 5.856698 1.683958 17 O 4.403020 5.123295 5.665206 5.114877 1.456513 18 H 4.841310 2.467186 4.755009 5.907265 3.585049 19 H 4.523000 4.936633 5.953905 5.440319 2.453150 16 17 18 19 16 O 0.000000 17 O 2.687214 0.000000 18 H 2.007902 4.393209 0.000000 19 H 2.887258 3.576442 3.874979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8246460 0.8534984 0.7049058 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3672767893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000101 -0.000075 0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721639517280E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-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=1.29D-02 Max=8.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.04D-09 Max=5.81D-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 -0.000331332 -0.000916407 -0.000270637 2 6 0.000128440 -0.000929657 -0.001542140 3 6 0.000599301 -0.001033507 -0.002101966 4 6 0.000232564 -0.000455863 -0.002184579 5 1 -0.000044423 -0.000044577 -0.000057312 6 1 -0.000041990 -0.000094088 -0.000080560 7 6 -0.000540417 -0.000456959 -0.000466734 8 6 -0.000117468 -0.000616315 -0.000648257 9 1 -0.000152286 0.000095006 -0.000213043 10 6 -0.001530948 0.000224830 0.001622041 11 6 -0.001649133 0.000164028 0.001520716 12 1 0.000010110 -0.000061067 -0.000084542 13 1 -0.000187084 0.000073340 0.000302056 14 1 -0.000203079 0.000071932 0.000265880 15 16 0.002679147 0.000015732 0.004039386 16 8 0.002487360 0.000297691 0.000947871 17 8 -0.001204826 0.003953511 -0.000779731 18 1 0.000028894 -0.000139423 -0.000304027 19 1 -0.000162829 -0.000148206 0.000035577 ------------------------------------------------------------------- Cartesian Forces: Max 0.004039386 RMS 0.001152125 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005770859 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 6.10346 # 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 0.829328 -0.665878 1.315134 2 6 0 -0.514104 -0.387296 0.749815 3 6 0 -0.752589 0.900941 0.226416 4 6 0 0.372276 1.886373 0.278471 5 1 0 -1.290679 -2.395402 0.965114 6 1 0 0.958438 -1.711532 1.638664 7 6 0 -1.470032 -1.397048 0.571152 8 6 0 -1.941217 1.174832 -0.458514 9 1 0 0.641125 2.180175 1.311123 10 6 0 -2.868969 0.152712 -0.668550 11 6 0 -2.629728 -1.129306 -0.158472 12 1 0 -2.126429 2.171140 -0.856890 13 1 0 -3.773886 0.348917 -1.240704 14 1 0 -3.349805 -1.926557 -0.340127 15 16 0 1.999273 -0.287143 -0.072531 16 8 0 1.549767 1.315828 -0.327035 17 8 0 1.670662 -1.233479 -1.130319 18 1 0 0.196164 2.797890 -0.325345 19 1 0 1.074132 -0.036369 2.185841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483915 0.000000 3 C 2.478445 1.410807 0.000000 4 C 2.792409 2.485438 1.496364 0.000000 5 H 2.758297 2.163773 3.420687 4.644405 0.000000 6 H 1.102150 2.170722 3.427401 3.890839 2.445378 7 C 2.524911 1.401898 2.431938 3.776323 1.088156 8 C 3.769611 2.436587 1.398922 2.530155 3.898268 9 H 2.852272 2.870806 2.180703 1.106783 4.978704 10 C 4.275803 2.801563 2.416584 3.795800 3.413611 11 C 3.788318 2.418973 2.791719 4.277530 2.158356 12 H 4.637118 3.424426 2.162035 2.759287 4.987133 13 H 5.362061 3.889775 3.403734 4.675716 4.308507 14 H 4.668442 3.405656 3.880882 5.364231 2.482633 15 S 1.854138 2.646384 3.012252 2.737607 4.042926 16 O 2.672623 2.884407 2.404014 1.441750 4.848816 17 O 2.647689 3.004020 3.502660 3.661143 3.809259 18 H 3.884554 3.435966 2.191572 1.107463 5.553942 19 H 1.101971 2.169749 2.838099 2.797784 3.556339 6 7 8 9 10 6 H 0.000000 7 C 2.671319 0.000000 8 C 4.597527 2.810124 0.000000 9 H 3.918336 4.219131 3.287981 0.000000 10 C 4.842281 2.428094 1.396270 4.511150 0.000000 11 C 4.055074 1.396042 2.423454 4.879637 1.400352 12 H 5.551517 3.898991 1.088869 3.515639 2.158910 13 H 5.910254 3.411592 2.156996 5.418270 1.088453 14 H 4.745819 2.155076 3.408335 5.959815 2.159264 15 S 2.457724 3.698958 4.220642 3.137949 4.924276 16 O 3.657671 4.157599 3.496304 2.063077 4.581998 17 O 2.898804 3.575712 4.392830 4.321298 4.768962 18 H 4.977277 4.601893 2.687089 1.804879 4.063225 19 H 1.766058 3.306272 4.189505 2.421919 4.871483 11 12 13 14 15 11 C 0.000000 12 H 3.410872 0.000000 13 H 2.159969 2.486348 0.000000 14 H 1.089549 4.307530 2.483680 0.000000 15 S 4.705771 4.866189 5.924404 5.601064 0.000000 16 O 4.845129 3.811394 5.487348 5.875290 1.684146 17 O 4.410068 5.107259 5.670914 5.129313 1.456864 18 H 4.841114 2.463695 4.753593 5.907157 3.582255 19 H 4.517621 4.937094 5.949196 5.433648 2.453368 16 17 18 19 16 O 0.000000 17 O 2.675602 0.000000 18 H 2.007175 4.367386 0.000000 19 H 2.892959 3.575729 3.887146 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8330372 0.8510775 0.7032282 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3493830042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000540 -0.000146 -0.000082 Rot= 1.000000 0.000127 -0.000075 0.000034 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) = -0.727278309591E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-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=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-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 -0.000332235 -0.000739979 -0.000297070 2 6 0.000048163 -0.000785978 -0.001346773 3 6 0.000472578 -0.000905615 -0.001908898 4 6 0.000165007 -0.000404297 -0.001964007 5 1 -0.000045711 -0.000034271 -0.000039404 6 1 -0.000039798 -0.000073291 -0.000060098 7 6 -0.000554143 -0.000361322 -0.000327098 8 6 -0.000156511 -0.000579340 -0.000652098 9 1 -0.000156128 0.000091569 -0.000205123 10 6 -0.001403042 0.000198566 0.001468265 11 6 -0.001521555 0.000161576 0.001449486 12 1 0.000005983 -0.000060771 -0.000088958 13 1 -0.000165125 0.000063880 0.000274014 14 1 -0.000181815 0.000067680 0.000250118 15 16 0.002319306 -0.000129664 0.003302274 16 8 0.002318583 0.000269765 0.001270173 17 8 -0.000669127 0.003470690 -0.000860247 18 1 0.000034495 -0.000139330 -0.000281053 19 1 -0.000138925 -0.000109866 0.000016496 ------------------------------------------------------------------- Cartesian Forces: Max 0.003470690 RMS 0.001016423 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 = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006830765 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 6.36901 # 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 0.827285 -0.670106 1.313144 2 6 0 -0.513926 -0.391656 0.742035 3 6 0 -0.749904 0.895689 0.215257 4 6 0 0.372876 1.884013 0.266965 5 1 0 -1.294010 -2.397695 0.963019 6 1 0 0.955527 -1.716577 1.634779 7 6 0 -1.473338 -1.399098 0.569668 8 6 0 -1.942114 1.171652 -0.462485 9 1 0 0.630117 2.187882 1.299894 10 6 0 -2.877317 0.153665 -0.660004 11 6 0 -2.638800 -1.128267 -0.149812 12 1 0 -2.125996 2.167186 -0.863493 13 1 0 -3.787313 0.353199 -1.222870 14 1 0 -3.363908 -1.922845 -0.322826 15 16 0 2.004315 -0.287430 -0.065510 16 8 0 1.560244 1.316909 -0.320700 17 8 0 1.668527 -1.218761 -1.134676 18 1 0 0.197777 2.789718 -0.346174 19 1 0 1.065077 -0.042820 2.187510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484098 0.000000 3 C 2.478830 1.410829 0.000000 4 C 2.797232 2.488128 1.496694 0.000000 5 H 2.758087 2.163691 3.420757 4.647152 0.000000 6 H 1.102269 2.170645 3.427459 3.895465 2.444505 7 C 2.525282 1.401828 2.432079 3.778750 1.088154 8 C 3.770212 2.436087 1.398876 2.529572 3.897735 9 H 2.864812 2.876466 2.179600 1.107001 4.984302 10 C 4.277381 2.801554 2.417141 3.796990 3.413283 11 C 3.789973 2.419313 2.792419 4.279921 2.158309 12 H 4.637871 3.424057 2.161952 2.757260 4.986631 13 H 5.364051 3.889823 3.404168 4.676556 4.308374 14 H 4.670316 3.406005 3.881583 5.366897 2.482611 15 S 1.852708 2.646607 3.010702 2.736292 4.048461 16 O 2.674865 2.889772 2.408623 1.441111 4.857261 17 O 2.645853 2.994871 3.484542 3.642872 3.816653 18 H 3.888445 3.436839 2.191038 1.107655 5.554158 19 H 1.102066 2.168948 2.839848 2.807191 3.551072 6 7 8 9 10 6 H 0.000000 7 C 2.671075 0.000000 8 C 4.597467 2.809598 0.000000 9 H 3.932282 4.221868 3.279493 0.000000 10 C 4.842988 2.427822 1.396394 4.503480 0.000000 11 C 4.055868 1.396174 2.423378 4.876916 1.400191 12 H 5.551646 3.898499 1.088903 3.503831 2.158740 13 H 5.911402 3.411483 2.157038 5.407780 1.088451 14 H 4.746819 2.155252 3.408360 5.956806 2.159248 15 S 2.456298 3.705850 4.226205 3.143233 4.937441 16 O 3.659456 4.167981 3.508235 2.061566 4.600024 17 O 2.902770 3.578914 4.382082 4.314005 4.772166 18 H 4.980468 4.601909 2.685293 1.805177 4.062446 19 H 1.766062 3.301584 4.188152 2.439894 4.867177 11 12 13 14 15 11 C 0.000000 12 H 3.410619 0.000000 13 H 2.159925 2.485895 0.000000 14 H 1.089528 4.307331 2.483894 0.000000 15 S 4.719389 4.870461 5.940778 5.617705 0.000000 16 O 4.862105 3.821775 5.508087 5.894344 1.684109 17 O 4.419413 5.092798 5.678471 5.145896 1.457137 18 H 4.841005 2.460709 4.752490 5.907148 3.579273 19 H 4.512203 4.937175 5.944175 5.426988 2.453181 16 17 18 19 16 O 0.000000 17 O 2.665315 0.000000 18 H 2.006523 4.341975 0.000000 19 H 2.895715 3.575459 3.898081 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8412658 0.8484118 0.7013952 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3152745960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000151 -0.000076 0.000032 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) = -0.732333641798E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-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=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-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 -0.000320325 -0.000628116 -0.000334593 2 6 -0.000006017 -0.000665414 -0.001188005 3 6 0.000372090 -0.000792369 -0.001731202 4 6 0.000105588 -0.000346436 -0.001765967 5 1 -0.000047398 -0.000024377 -0.000020726 6 1 -0.000038022 -0.000060353 -0.000050373 7 6 -0.000560083 -0.000273070 -0.000194606 8 6 -0.000183583 -0.000537381 -0.000640847 9 1 -0.000157472 0.000088005 -0.000199943 10 6 -0.001266202 0.000174637 0.001311120 11 6 -0.001396686 0.000163757 0.001381420 12 1 0.000001887 -0.000058944 -0.000089135 13 1 -0.000143803 0.000055081 0.000244284 14 1 -0.000162308 0.000064990 0.000235905 15 16 0.002006192 -0.000213273 0.002679959 16 8 0.002118444 0.000259986 0.001507006 17 8 -0.000243106 0.003018209 -0.000888705 18 1 0.000038613 -0.000138656 -0.000258100 19 1 -0.000117810 -0.000086275 0.000002508 ------------------------------------------------------------------- Cartesian Forces: Max 0.003018209 RMS 0.000901119 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 = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008180089 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 6.63458 # 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 0.825135 -0.674198 1.310691 2 6 0 -0.514020 -0.395740 0.734403 3 6 0 -0.747551 0.890579 0.204032 4 6 0 0.373122 1.881773 0.255469 5 1 0 -1.297879 -2.399472 0.962143 6 1 0 0.952444 -1.721302 1.630934 7 6 0 -1.477044 -1.400815 0.568873 8 6 0 -1.943232 1.168416 -0.466780 9 1 0 0.617907 2.196357 1.288461 10 6 0 -2.885667 0.154566 -0.651581 11 6 0 -2.648040 -1.127089 -0.140658 12 1 0 -2.125783 2.163034 -0.870746 13 1 0 -3.800490 0.357252 -1.205416 14 1 0 -3.378129 -1.918969 -0.304736 15 16 0 2.009170 -0.287902 -0.059180 16 8 0 1.570872 1.318051 -0.312698 17 8 0 1.668084 -1.204605 -1.139538 18 1 0 0.199635 2.781121 -0.367731 19 1 0 1.056540 -0.048674 2.188194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484245 0.000000 3 C 2.479226 1.410832 0.000000 4 C 2.801927 2.490675 1.497003 0.000000 5 H 2.757761 2.163618 3.420823 4.649805 0.000000 6 H 1.102357 2.170576 3.427529 3.899957 2.443593 7 C 2.525529 1.401782 2.432233 3.781100 1.088153 8 C 3.770741 2.435584 1.398870 2.529035 3.897195 9 H 2.878111 2.882223 2.178420 1.107228 4.989826 10 C 4.278717 2.801518 2.417712 3.798117 3.412959 11 C 3.791368 2.419638 2.793145 4.282241 2.158255 12 H 4.638585 3.423683 2.161900 2.755357 4.986118 13 H 5.365734 3.889831 3.404618 4.677327 4.308237 14 H 4.671883 3.406341 3.882312 5.369483 2.482601 15 S 1.851408 2.647242 3.009586 2.735535 4.054430 16 O 2.675924 2.894870 2.413467 1.440556 4.865688 17 O 2.644904 2.987891 3.468468 3.626114 3.826449 18 H 3.891989 3.437506 2.190485 1.107837 5.554247 19 H 1.102198 2.168092 2.841450 2.815868 3.545806 6 7 8 9 10 6 H 0.000000 7 C 2.670786 0.000000 8 C 4.597370 2.809067 0.000000 9 H 3.946804 4.224485 3.270621 0.000000 10 C 4.843538 2.427538 1.396506 4.495298 0.000000 11 C 4.056490 1.396278 2.423315 4.873816 1.400053 12 H 5.551752 3.897998 1.088934 3.491578 2.158565 13 H 5.912330 3.411349 2.157077 5.396662 1.088446 14 H 4.747605 2.155412 3.408391 5.953359 2.159251 15 S 2.455156 3.713047 4.231842 3.150126 4.950369 16 O 3.660304 4.178419 3.520661 2.059921 4.618363 17 O 2.907685 3.584550 4.373264 4.308665 4.777248 18 H 4.983292 4.601855 2.683749 1.805512 4.061829 19 H 1.766086 3.296898 4.186744 2.458065 4.862780 11 12 13 14 15 11 C 0.000000 12 H 3.410380 0.000000 13 H 2.159888 2.485457 0.000000 14 H 1.089507 4.307143 2.484108 0.000000 15 S 4.732915 4.874789 5.956697 5.634152 0.000000 16 O 4.879295 3.832840 5.529160 5.913625 1.683883 17 O 4.430880 5.080026 5.687622 5.164444 1.457346 18 H 4.840963 2.458175 4.751617 5.907217 3.576105 19 H 4.506711 4.937200 5.939033 5.420239 2.452636 16 17 18 19 16 O 0.000000 17 O 2.656484 0.000000 18 H 2.005964 4.317179 0.000000 19 H 2.896020 3.575467 3.908296 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8492562 0.8455570 0.6994306 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2662916216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000569 -0.000109 -0.000098 Rot= 1.000000 0.000171 -0.000076 0.000031 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) = -0.736885477369E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-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=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=6.01D-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 -0.000300689 -0.000560191 -0.000372075 2 6 -0.000044037 -0.000566638 -0.001051097 3 6 0.000293137 -0.000694805 -0.001563386 4 6 0.000058560 -0.000292275 -0.001588928 5 1 -0.000049026 -0.000015488 -0.000003589 6 1 -0.000036076 -0.000052877 -0.000047684 7 6 -0.000560424 -0.000195319 -0.000076665 8 6 -0.000197565 -0.000495395 -0.000620105 9 1 -0.000155656 0.000083517 -0.000196596 10 6 -0.001130172 0.000154329 0.001157536 11 6 -0.001278901 0.000168873 0.001312189 12 1 -0.000001122 -0.000056389 -0.000087053 13 1 -0.000124146 0.000047452 0.000214538 14 1 -0.000144621 0.000063383 0.000222179 15 16 0.001742519 -0.000244149 0.002161963 16 8 0.001902266 0.000257089 0.001660195 17 8 0.000083626 0.002609709 -0.000879114 18 1 0.000041703 -0.000137818 -0.000235203 19 1 -0.000099378 -0.000073008 -0.000007106 ------------------------------------------------------------------- Cartesian Forces: Max 0.002609709 RMS 0.000803188 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 = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009790060 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 6.90017 # 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 0.822932 -0.678323 1.307732 2 6 0 -0.514345 -0.399579 0.726939 3 6 0 -0.745495 0.885606 0.192836 4 6 0 0.373027 1.879665 0.244021 5 1 0 -1.302335 -2.400704 0.962587 6 1 0 0.949219 -1.726006 1.626725 7 6 0 -1.481148 -1.402184 0.568810 8 6 0 -1.944514 1.165148 -0.471348 9 1 0 0.604675 2.205542 1.276790 10 6 0 -2.893912 0.155427 -0.643397 11 6 0 -2.657398 -1.125742 -0.131057 12 1 0 -2.125731 2.158731 -0.878531 13 1 0 -3.813240 0.361072 -1.188603 14 1 0 -3.392420 -1.914878 -0.285935 15 16 0 2.013854 -0.288469 -0.053518 16 8 0 1.581455 1.319272 -0.303229 17 8 0 1.669204 -1.191088 -1.144762 18 1 0 0.201698 2.772137 -0.389874 19 1 0 1.048561 -0.054404 2.188077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484361 0.000000 3 C 2.479684 1.410814 0.000000 4 C 2.806634 2.493108 1.497286 0.000000 5 H 2.757260 2.163553 3.420881 4.652390 0.000000 6 H 1.102427 2.170494 3.427625 3.904449 2.442498 7 C 2.525622 1.401760 2.432391 3.783383 1.088153 8 C 3.771242 2.435086 1.398903 2.528495 3.896648 9 H 2.892278 2.888113 2.177188 1.107461 4.995289 10 C 4.279833 2.801462 2.418293 3.799131 3.412640 11 C 3.792492 2.419948 2.793886 4.284464 2.158190 12 H 4.639314 3.423310 2.161880 2.753506 4.985594 13 H 5.367133 3.889807 3.405080 4.677966 4.308094 14 H 4.673119 3.406665 3.883059 5.371964 2.482597 15 S 1.850211 2.648253 3.008845 2.735260 4.060925 16 O 2.675992 2.899667 2.418438 1.440076 4.874090 17 O 2.644585 2.982890 3.454359 3.610860 3.838507 18 H 3.895313 3.437989 2.189914 1.108009 5.554237 19 H 1.102357 2.167198 2.843105 2.824238 3.540291 6 7 8 9 10 6 H 0.000000 7 C 2.670343 0.000000 8 C 4.597214 2.808529 0.000000 9 H 3.962099 4.227006 3.261407 0.000000 10 C 4.843852 2.427241 1.396601 4.486669 0.000000 11 C 4.056822 1.396352 2.423258 4.870381 1.399937 12 H 5.551829 3.897487 1.088965 3.478896 2.158383 13 H 5.912950 3.411191 2.157111 5.384998 1.088441 14 H 4.748028 2.155552 3.408426 5.949516 2.159271 15 S 2.454216 3.720577 4.237483 3.158417 4.962979 16 O 3.660350 4.188832 3.533338 2.058163 4.636718 17 O 2.913014 3.592437 4.366268 4.305140 4.783983 18 H 4.985854 4.601739 2.682401 1.805876 4.061310 19 H 1.766136 3.292107 4.185493 2.476860 4.858433 11 12 13 14 15 11 C 0.000000 12 H 3.410154 0.000000 13 H 2.159858 2.485037 0.000000 14 H 1.089486 4.306967 2.484320 0.000000 15 S 4.746328 4.879098 5.972047 5.650400 0.000000 16 O 4.896490 3.844332 5.550204 5.932913 1.683495 17 O 4.444249 5.068895 5.698097 5.184736 1.457503 18 H 4.840958 2.456008 4.750887 5.907334 3.572723 19 H 4.501143 4.937427 5.933945 5.413355 2.451800 16 17 18 19 16 O 0.000000 17 O 2.649111 0.000000 18 H 2.005505 4.293085 0.000000 19 H 2.894402 3.575620 3.918206 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8569680 0.8425600 0.6973606 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2041371291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000578 -0.000101 -0.000110 Rot= 1.000000 0.000186 -0.000076 0.000031 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) = -0.740999293664E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-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=1.29D-02 Max=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-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 -0.000276769 -0.000520099 -0.000402633 2 6 -0.000071150 -0.000487550 -0.000929084 3 6 0.000232060 -0.000612659 -0.001404167 4 6 0.000024667 -0.000246271 -0.001430711 5 1 -0.000050305 -0.000007849 0.000010907 6 1 -0.000033734 -0.000048885 -0.000048913 7 6 -0.000555751 -0.000129633 0.000023014 8 6 -0.000199580 -0.000455524 -0.000593285 9 1 -0.000150713 0.000077857 -0.000194086 10 6 -0.001000236 0.000138266 0.001012590 11 6 -0.001169349 0.000175601 0.001240090 12 1 -0.000002738 -0.000053566 -0.000083746 13 1 -0.000106559 0.000041158 0.000186080 14 1 -0.000128662 0.000062506 0.000208444 15 16 0.001522859 -0.000237343 0.001739113 16 8 0.001680759 0.000254523 0.001736607 17 8 0.000324795 0.002252618 -0.000844489 18 1 0.000043940 -0.000136768 -0.000212511 19 1 -0.000083534 -0.000066382 -0.000013220 ------------------------------------------------------------------- Cartesian Forces: Max 0.002252618 RMS 0.000719443 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 = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011621896 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 7.16579 # 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 0.820717 -0.682611 1.304265 2 6 0 -0.514870 -0.403216 0.719675 3 6 0 -0.743699 0.880749 0.181756 4 6 0 0.372630 1.877672 0.232643 5 1 0 -1.307404 -2.401400 0.964355 6 1 0 0.945902 -1.730910 1.621869 7 6 0 -1.485641 -1.403209 0.569481 8 6 0 -1.945894 1.161859 -0.476146 9 1 0 0.590639 2.215334 1.264845 10 6 0 -2.901973 0.156268 -0.635531 11 6 0 -2.666836 -1.124200 -0.121071 12 1 0 -2.125751 2.154308 -0.886765 13 1 0 -3.825445 0.364687 -1.172608 14 1 0 -3.406746 -1.910527 -0.266528 15 16 0 2.018386 -0.289050 -0.048470 16 8 0 1.591825 1.320568 -0.292541 17 8 0 1.671727 -1.178212 -1.150232 18 1 0 0.203931 2.762789 -0.412453 19 1 0 1.041147 -0.060376 2.187338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484452 0.000000 3 C 2.480225 1.410775 0.000000 4 C 2.811442 2.495457 1.497543 0.000000 5 H 2.756569 2.163497 3.420925 4.654930 0.000000 6 H 1.102486 2.170387 3.427746 3.909023 2.441162 7 C 2.525560 1.401763 2.432544 3.785606 1.088154 8 C 3.771746 2.434601 1.398975 2.527909 3.896092 9 H 2.907332 2.894161 2.175927 1.107693 5.000710 10 C 4.280765 2.801405 2.418880 3.799998 3.412324 11 C 3.793363 2.420254 2.794634 4.286572 2.158111 12 H 4.640086 3.422940 2.161887 2.751637 4.985059 13 H 5.368292 3.889772 3.405552 4.678428 4.307944 14 H 4.674036 3.406983 3.883813 5.374319 2.482592 15 S 1.849107 2.649616 3.008413 2.735365 4.068012 16 O 2.675281 2.904166 2.423443 1.439660 4.882455 17 O 2.644692 2.979661 3.442063 3.597002 3.852647 18 H 3.898503 3.438310 2.189329 1.108169 5.554150 19 H 1.102535 2.166278 2.844952 2.832627 3.534370 6 7 8 9 10 6 H 0.000000 7 C 2.669703 0.000000 8 C 4.596985 2.807978 0.000000 9 H 3.978257 4.229459 3.251901 0.000000 10 C 4.843908 2.426936 1.396676 4.477670 0.000000 11 C 4.056823 1.396398 2.423200 4.866661 1.399842 12 H 5.551867 3.896963 1.088995 3.465822 2.158195 13 H 5.913239 3.411014 2.157141 5.372883 1.088435 14 H 4.748037 2.155673 3.408458 5.945328 2.159306 15 S 2.453409 3.728461 4.243060 3.167838 4.975227 16 O 3.659742 4.199148 3.546034 2.056315 4.654833 17 O 2.918363 3.602362 4.360907 4.303197 4.792128 18 H 4.988218 4.601564 2.681190 1.806260 4.060832 19 H 1.766214 3.287145 4.184545 2.496559 4.854248 11 12 13 14 15 11 C 0.000000 12 H 3.409937 0.000000 13 H 2.159836 2.484635 0.000000 14 H 1.089466 4.306800 2.484530 0.000000 15 S 4.759627 4.883299 5.986771 5.666462 0.000000 16 O 4.913500 3.855982 5.570911 5.952006 1.682972 17 O 4.459285 5.059244 5.709636 5.206545 1.457622 18 H 4.840959 2.454107 4.750222 5.907467 3.569097 19 H 4.495510 4.938034 5.929050 5.406318 2.450739 16 17 18 19 16 O 0.000000 17 O 2.643090 0.000000 18 H 2.005151 4.269688 0.000000 19 H 2.891376 3.575830 3.928117 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8643903 0.8394607 0.6952131 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1307909680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000581 -0.000099 -0.000124 Rot= 1.000000 0.000198 -0.000075 0.000032 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) = -0.744727096129E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-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 -0.000251103 -0.000496025 -0.000422764 2 6 -0.000090343 -0.000425226 -0.000818774 3 6 0.000185423 -0.000544123 -0.001254012 4 6 0.000002658 -0.000209501 -0.001288976 5 1 -0.000051022 -0.000001487 0.000022370 6 1 -0.000031039 -0.000046829 -0.000051789 7 6 -0.000545757 -0.000076059 0.000103275 8 6 -0.000192097 -0.000418409 -0.000562334 9 1 -0.000143088 0.000071112 -0.000191583 10 6 -0.000879150 0.000126094 0.000879493 11 6 -0.001067605 0.000182816 0.001164850 12 1 -0.000003118 -0.000050694 -0.000079720 13 1 -0.000091070 0.000036111 0.000159796 14 1 -0.000114234 0.000062053 0.000194544 15 16 0.001338967 -0.000208094 0.001400591 16 8 0.001462176 0.000248799 0.001747088 17 8 0.000495103 0.001948433 -0.000795057 18 1 0.000045425 -0.000135303 -0.000190275 19 1 -0.000070126 -0.000063668 -0.000016722 ------------------------------------------------------------------- Cartesian Forces: Max 0.001948433 RMS 0.000646853 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 = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013628354 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 7.43143 # 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 0.818517 -0.687154 1.300322 2 6 0 -0.515570 -0.406704 0.712641 3 6 0 -0.742121 0.875977 0.170864 4 6 0 0.371978 1.875762 0.221343 5 1 0 -1.313087 -2.401593 0.967386 6 1 0 0.942540 -1.736172 1.616196 7 6 0 -1.490506 -1.403907 0.570857 8 6 0 -1.947306 1.158555 -0.481135 9 1 0 0.576024 2.225612 1.252588 10 6 0 -2.909801 0.157113 -0.628030 11 6 0 -2.676323 -1.122442 -0.110760 12 1 0 -2.125747 2.149784 -0.895382 13 1 0 -3.837041 0.368142 -1.157531 14 1 0 -3.421081 -1.905876 -0.246626 15 16 0 2.022791 -0.289584 -0.043958 16 8 0 1.601847 1.321920 -0.280901 17 8 0 1.675488 -1.165919 -1.155865 18 1 0 0.206312 2.753091 -0.435333 19 1 0 1.034273 -0.066851 2.186141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484523 0.000000 3 C 2.480856 1.410716 0.000000 4 C 2.816404 2.497752 1.497776 0.000000 5 H 2.755699 2.163448 3.420952 4.657444 0.000000 6 H 1.102541 2.170249 3.427885 3.913722 2.439588 7 C 2.525360 1.401791 2.432684 3.787775 1.088158 8 C 3.772269 2.434134 1.399080 2.527240 3.895523 9 H 2.923233 2.900381 2.174660 1.107924 5.006107 10 C 4.281552 2.801363 2.419470 3.800693 3.412012 11 C 3.794013 2.420563 2.795376 4.288549 2.158018 12 H 4.640909 3.422579 2.161918 2.749690 4.984512 13 H 5.369257 3.889743 3.406033 4.678680 4.307790 14 H 4.674669 3.407302 3.884564 5.376530 2.482580 15 S 1.848087 2.651308 3.008225 2.735743 4.075718 16 O 2.673995 2.908388 2.428403 1.439294 4.890767 17 O 2.645083 2.977995 3.431382 3.584363 3.868677 18 H 3.901613 3.438497 2.188734 1.108321 5.554003 19 H 1.102725 2.165344 2.847076 2.841269 3.527957 6 7 8 9 10 6 H 0.000000 7 C 2.668866 0.000000 8 C 4.596679 2.807414 0.000000 9 H 3.995282 4.231869 3.242160 0.000000 10 C 4.843719 2.426626 1.396733 4.468377 0.000000 11 C 4.056503 1.396420 2.423136 4.862710 1.399764 12 H 5.551853 3.896423 1.089026 3.452404 2.157999 13 H 5.913214 3.410823 2.157165 5.360411 1.088429 14 H 4.747641 2.155776 3.408482 5.940849 2.159351 15 S 2.452687 3.736706 4.248518 3.178109 4.987098 16 O 3.658632 4.209308 3.558549 2.054401 4.672498 17 O 2.923478 3.614101 4.356957 4.302551 4.801448 18 H 4.990420 4.601331 2.680058 1.806654 4.060344 19 H 1.766320 3.281977 4.183993 2.517320 4.850303 11 12 13 14 15 11 C 0.000000 12 H 3.409725 0.000000 13 H 2.159823 2.484249 0.000000 14 H 1.089447 4.306641 2.484739 0.000000 15 S 4.772818 4.887311 6.000857 5.682361 0.000000 16 O 4.930171 3.867545 5.591035 5.970733 1.682343 17 O 4.475756 5.050854 5.722003 5.229653 1.457710 18 H 4.840938 2.452371 4.749553 5.907585 3.565198 19 H 4.489827 4.939128 5.924446 5.399125 2.449514 16 17 18 19 16 O 0.000000 17 O 2.638242 0.000000 18 H 2.004899 4.246914 0.000000 19 H 2.887407 3.576047 3.938238 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8715340 0.8362918 0.6930142 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0483301026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000206 -0.000074 0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748109351553E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-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=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-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 -0.000225475 -0.000479749 -0.000431530 2 6 -0.000103420 -0.000376040 -0.000718686 3 6 0.000150047 -0.000486693 -0.001113662 4 6 -0.000009595 -0.000181159 -0.001161528 5 1 -0.000051020 0.000003679 0.000030826 6 1 -0.000028155 -0.000045573 -0.000054870 7 6 -0.000530234 -0.000033651 0.000164535 8 6 -0.000178340 -0.000384012 -0.000528400 9 1 -0.000133426 0.000063551 -0.000188561 10 6 -0.000768137 0.000117072 0.000759830 11 6 -0.000972523 0.000189306 0.001086982 12 1 -0.000002632 -0.000047872 -0.000075207 13 1 -0.000077533 0.000032090 0.000136171 14 1 -0.000101077 0.000061751 0.000180490 15 16 0.001182757 -0.000168922 0.001133924 16 8 0.001252976 0.000238712 0.001704817 17 8 0.000608446 0.001693753 -0.000737943 18 1 0.000046258 -0.000133259 -0.000168771 19 1 -0.000058918 -0.000062984 -0.000018417 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704817 RMS 0.000582837 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 = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015773416 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 7.69709 # 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 0.816353 -0.692010 1.295949 2 6 0 -0.516423 -0.410091 0.705857 3 6 0 -0.740721 0.871260 0.160211 4 6 0 0.371125 1.873895 0.210118 5 1 0 -1.319359 -2.401326 0.971581 6 1 0 0.939173 -1.741887 1.609625 7 6 0 -1.495716 -1.404307 0.572892 8 6 0 -1.948698 1.155239 -0.486278 9 1 0 0.561035 2.236257 1.239985 10 6 0 -2.917367 0.157983 -0.620910 11 6 0 -2.685836 -1.120455 -0.100185 12 1 0 -2.125640 2.145173 -0.904329 13 1 0 -3.848003 0.371486 -1.143403 14 1 0 -3.435405 -1.900894 -0.226333 15 16 0 2.027089 -0.290032 -0.039892 16 8 0 1.611419 1.323298 -0.268561 17 8 0 1.680326 -1.154111 -1.161604 18 1 0 0.208825 2.743047 -0.458407 19 1 0 1.027895 -0.073998 2.184628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484581 0.000000 3 C 2.481571 1.410638 0.000000 4 C 2.821546 2.500018 1.497988 0.000000 5 H 2.754676 2.163407 3.420959 4.659943 0.000000 6 H 1.102597 2.170078 3.428029 3.918568 2.437811 7 C 2.525042 1.401841 2.432803 3.789895 1.088164 8 C 3.772820 2.433692 1.399214 2.526462 3.894942 9 H 2.939909 2.906780 2.173407 1.108150 5.011496 10 C 4.282231 2.801348 2.420062 3.801202 3.411704 11 C 3.794480 2.420882 2.796106 4.290387 2.157909 12 H 4.641783 3.422229 2.161966 2.747620 4.983952 13 H 5.370073 3.889736 3.406521 4.678707 4.307631 14 H 4.675060 3.407627 3.885302 5.378586 2.482556 15 S 1.847144 2.653302 3.008225 2.736294 4.084036 16 O 2.672319 2.912360 2.433258 1.438965 4.899003 17 O 2.645667 2.977698 3.422104 3.572737 3.886403 18 H 3.904673 3.438572 2.188130 1.108464 5.553808 19 H 1.102923 2.164403 2.849523 2.850320 3.521013 6 7 8 9 10 6 H 0.000000 7 C 2.667856 0.000000 8 C 4.596297 2.806833 0.000000 9 H 4.013135 4.234259 3.232235 0.000000 10 C 4.843314 2.426316 1.396769 4.458860 0.000000 11 C 4.055899 1.396421 2.423061 4.858574 1.399702 12 H 5.551781 3.895869 1.089056 3.438692 2.157795 13 H 5.912915 3.410626 2.157184 5.347666 1.088424 14 H 4.746889 2.155865 3.408492 5.936130 2.159405 15 S 2.452010 3.745300 4.253817 3.188971 4.998595 16 O 3.657165 4.219260 3.570725 2.052440 4.689563 17 O 2.928224 3.627439 4.354191 4.302910 4.811728 18 H 4.992474 4.601042 2.678959 1.807048 4.059808 19 H 1.766452 3.276587 4.183882 2.539210 4.846643 11 12 13 14 15 11 C 0.000000 12 H 3.409515 0.000000 13 H 2.159820 2.483880 0.000000 14 H 1.089428 4.306485 2.484947 0.000000 15 S 4.785906 4.891077 6.014321 5.698112 0.000000 16 O 4.946380 3.878826 5.610400 5.988958 1.681638 17 O 4.493452 5.043495 5.734998 5.253867 1.457777 18 H 4.840871 2.450720 4.748830 5.907661 3.561012 19 H 4.484109 4.940765 5.920188 5.391783 2.448173 16 17 18 19 16 O 0.000000 17 O 2.634355 0.000000 18 H 2.004744 4.224647 0.000000 19 H 2.882893 3.576252 3.948703 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8784236 0.8330800 0.6907872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9587429568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000576 -0.000108 -0.000155 Rot= 1.000000 0.000212 -0.000073 0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751177524704E-01 A.U. after 14 cycles NFock= 13 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=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.36D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-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 -0.000200978 -0.000465856 -0.000429679 2 6 -0.000111674 -0.000336576 -0.000628042 3 6 0.000123049 -0.000437627 -0.000983742 4 6 -0.000014401 -0.000159556 -0.001046487 5 1 -0.000050211 0.000007780 0.000036519 6 1 -0.000025260 -0.000044362 -0.000057347 7 6 -0.000509085 -0.000000916 0.000208245 8 6 -0.000161300 -0.000351956 -0.000492115 9 1 -0.000122420 0.000055505 -0.000184807 10 6 -0.000667622 0.000110128 0.000654015 11 6 -0.000883003 0.000194105 0.001007186 12 1 -0.000001688 -0.000045124 -0.000070312 13 1 -0.000065750 0.000028839 0.000115387 14 1 -0.000088944 0.000061360 0.000166354 15 16 0.001047512 -0.000128629 0.000925943 16 8 0.001057932 0.000224563 0.001623601 17 8 0.000676908 0.001482021 -0.000677523 18 1 0.000046555 -0.000130592 -0.000148234 19 1 -0.000049619 -0.000063106 -0.000018963 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623601 RMS 0.000525404 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 = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018046288 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.96277 # 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 0.814231 -0.697209 1.291200 2 6 0 -0.517412 -0.413416 0.699333 3 6 0 -0.739467 0.866573 0.149828 4 6 0 0.370119 1.872035 0.198953 5 1 0 -1.326176 -2.400647 0.976818 6 1 0 0.935826 -1.748104 1.602138 7 6 0 -1.501235 -1.404437 0.575524 8 6 0 -1.950034 1.151913 -0.491539 9 1 0 0.545846 2.247169 1.227001 10 6 0 -2.924660 0.158898 -0.614163 11 6 0 -2.695351 -1.118233 -0.089398 12 1 0 -2.125376 2.140485 -0.913548 13 1 0 -3.858343 0.374761 -1.130203 14 1 0 -3.449692 -1.895565 -0.205749 15 16 0 2.031298 -0.290377 -0.036185 16 8 0 1.620476 1.324673 -0.255742 17 8 0 1.686096 -1.142682 -1.167411 18 1 0 0.211466 2.732656 -0.481601 19 1 0 1.021961 -0.081916 2.182911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484628 0.000000 3 C 2.482362 1.410544 0.000000 4 C 2.826880 2.502274 1.498181 0.000000 5 H 2.753522 2.163374 3.420945 4.662435 0.000000 6 H 1.102656 2.169873 3.428170 3.923564 2.435876 7 C 2.524628 1.401913 2.432898 3.791970 1.088171 8 C 3.773403 2.433277 1.399373 2.525562 3.894349 9 H 2.957281 2.913359 2.172182 1.108372 5.016896 10 C 4.282831 2.801368 2.420652 3.801522 3.411400 11 C 3.794797 2.421215 2.796814 4.292080 2.157786 12 H 4.642705 3.421892 2.162028 2.745400 4.983381 13 H 5.370779 3.889761 3.407014 4.678501 4.307470 14 H 4.675249 3.407962 3.886021 5.380478 2.482517 15 S 1.846270 2.655569 3.008367 2.736938 4.092927 16 O 2.670405 2.916107 2.437965 1.438661 4.907134 17 O 2.646387 2.978592 3.414027 3.561918 3.905634 18 H 3.907701 3.438552 2.187520 1.108600 5.553570 19 H 1.103125 2.163461 2.852313 2.859880 3.513534 6 7 8 9 10 6 H 0.000000 7 C 2.666704 0.000000 8 C 4.595843 2.806238 0.000000 9 H 4.031751 4.236648 3.222170 0.000000 10 C 4.842727 2.426008 1.396786 4.449177 0.000000 11 C 4.055056 1.396405 2.422969 4.854296 1.399652 12 H 5.551645 3.895300 1.089087 3.424728 2.157585 13 H 5.912385 3.410427 2.157197 5.334716 1.088419 14 H 4.745837 2.155940 3.408485 5.931217 2.159463 15 S 2.451352 3.754212 4.258938 3.200210 5.009734 16 O 3.655464 4.228962 3.582455 2.050453 4.705928 17 O 2.932549 3.642172 4.352402 4.304006 4.822786 18 H 4.994385 4.600696 2.677859 1.807437 4.059198 19 H 1.766607 3.270974 4.184229 2.562243 4.843288 11 12 13 14 15 11 C 0.000000 12 H 3.409302 0.000000 13 H 2.159828 2.483524 0.000000 14 H 1.089409 4.306331 2.485154 0.000000 15 S 4.798895 4.894568 6.027201 5.713723 0.000000 16 O 4.962038 3.889687 5.628896 6.006582 1.680882 17 O 4.512182 5.036958 5.748462 5.279010 1.457828 18 H 4.840739 2.449097 4.748020 5.907673 3.556532 19 H 4.478365 4.942961 5.916304 5.384301 2.446753 16 17 18 19 16 O 0.000000 17 O 2.631214 0.000000 18 H 2.004679 4.202751 0.000000 19 H 2.878149 3.576445 3.959589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8850897 0.8298464 0.6885510 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8638050086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000569 -0.000117 -0.000170 Rot= 1.000000 0.000216 -0.000072 0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.753956605218E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-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=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-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 -0.000178176 -0.000451003 -0.000418841 2 6 -0.000115955 -0.000303698 -0.000546385 3 6 0.000102212 -0.000394634 -0.000864433 4 6 -0.000013889 -0.000142786 -0.000942339 5 1 -0.000048580 0.000010955 0.000039797 6 1 -0.000022488 -0.000042747 -0.000058844 7 6 -0.000482766 0.000023672 0.000236260 8 6 -0.000143631 -0.000321863 -0.000453981 9 1 -0.000110708 0.000047290 -0.000180366 10 6 -0.000577435 0.000104518 0.000561608 11 6 -0.000798014 0.000196309 0.000926362 12 1 -0.000000641 -0.000042433 -0.000065081 13 1 -0.000055526 0.000026127 0.000097407 14 1 -0.000077642 0.000060688 0.000152230 15 16 0.000928159 -0.000092511 0.000764015 16 8 0.000880154 0.000207473 0.001516450 17 8 0.000710399 0.001305309 -0.000616172 18 1 0.000046448 -0.000127393 -0.000128825 19 1 -0.000041920 -0.000063274 -0.000018861 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516450 RMS 0.000473124 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 = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020475943 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 8.22847 # 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 0.812156 -0.702759 1.286129 2 6 0 -0.518518 -0.416707 0.693070 3 6 0 -0.738332 0.861896 0.139732 4 6 0 0.369004 1.870150 0.187823 5 1 0 -1.333477 -2.399604 0.982963 6 1 0 0.932515 -1.754837 1.593758 7 6 0 -1.507022 -1.404326 0.578686 8 6 0 -1.951294 1.148581 -0.496881 9 1 0 0.530590 2.258276 1.213599 10 6 0 -2.931685 0.159871 -0.607768 11 6 0 -2.704845 -1.115780 -0.078451 12 1 0 -2.124933 2.135732 -0.922981 13 1 0 -3.868090 0.378003 -1.117876 14 1 0 -3.463914 -1.889888 -0.184964 15 16 0 2.035430 -0.290614 -0.032754 16 8 0 1.628984 1.326018 -0.242620 17 8 0 1.692667 -1.131528 -1.173261 18 1 0 0.214234 2.721911 -0.504879 19 1 0 1.016420 -0.090648 2.181075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484668 0.000000 3 C 2.483221 1.410435 0.000000 4 C 2.832406 2.504533 1.498360 0.000000 5 H 2.752260 2.163348 3.420909 4.664921 0.000000 6 H 1.102719 2.169638 3.428296 3.928706 2.433827 7 C 2.524136 1.402004 2.432967 3.794001 1.088180 8 C 3.774022 2.432890 1.399550 2.524533 3.893745 9 H 2.975276 2.920121 2.170997 1.108588 5.022328 10 C 4.283378 2.801428 2.421238 3.801654 3.411100 11 C 3.794992 2.421565 2.797496 4.293627 2.157650 12 H 4.643672 3.421569 2.162101 2.743017 4.982800 13 H 5.371405 3.889823 3.407509 4.678069 4.307306 14 H 4.675272 3.408308 3.886714 5.382204 2.482464 15 S 1.845457 2.658076 3.008618 2.737614 4.102323 16 O 2.668373 2.919652 2.442496 1.438371 4.915128 17 O 2.647214 2.980520 3.406970 3.551718 3.926178 18 H 3.910701 3.438449 2.186906 1.108732 5.553287 19 H 1.103328 2.162523 2.855447 2.870005 3.505533 6 7 8 9 10 6 H 0.000000 7 C 2.665440 0.000000 8 C 4.595319 2.805629 0.000000 9 H 4.051067 4.239060 3.211995 0.000000 10 C 4.841990 2.425706 1.396785 4.439372 0.000000 11 C 4.054019 1.396377 2.422861 4.849916 1.399614 12 H 5.551440 3.894718 1.089119 3.410541 2.157367 13 H 5.911664 3.410229 2.157205 5.321615 1.088415 14 H 4.744542 2.156005 3.408460 5.926154 2.159523 15 S 2.450696 3.763400 4.263878 3.211663 5.020538 16 O 3.653631 4.238379 3.593678 2.048450 4.721540 17 O 2.936450 3.658107 4.351418 4.305612 4.834473 18 H 4.996146 4.600290 2.676741 1.807818 4.058502 19 H 1.766779 3.265143 4.185028 2.586404 4.840241 11 12 13 14 15 11 C 0.000000 12 H 3.409085 0.000000 13 H 2.159845 2.483182 0.000000 14 H 1.089391 4.306176 2.485359 0.000000 15 S 4.811777 4.897782 6.039543 5.729191 0.000000 16 O 4.977088 3.900054 5.646471 6.023536 1.680101 17 O 4.531774 5.031073 5.762272 5.304920 1.457867 18 H 4.840531 2.447471 4.747109 5.907606 3.551755 19 H 4.472602 4.945708 5.912796 5.376690 2.445283 16 17 18 19 16 O 0.000000 17 O 2.628626 0.000000 18 H 2.004699 4.181087 0.000000 19 H 2.873408 3.576634 3.970937 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8915639 0.8266083 0.6863199 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7650284243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000560 -0.000127 -0.000186 Rot= 1.000000 0.000219 -0.000070 0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756467182305E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-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=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-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 -0.000157242 -0.000433342 -0.000400925 2 6 -0.000117022 -0.000275329 -0.000473281 3 6 0.000085645 -0.000355709 -0.000755784 4 6 -0.000009750 -0.000129097 -0.000847920 5 1 -0.000046169 0.000013323 0.000041033 6 1 -0.000019915 -0.000040506 -0.000059247 7 6 -0.000451627 0.000041620 0.000250740 8 6 -0.000126873 -0.000293266 -0.000414335 9 1 -0.000098821 0.000039161 -0.000175465 10 6 -0.000497216 0.000099329 0.000481771 11 6 -0.000717068 0.000195585 0.000845205 12 1 0.000000257 -0.000039765 -0.000059562 13 1 -0.000046679 0.000023776 0.000082062 14 1 -0.000067047 0.000059594 0.000138222 15 16 0.000821093 -0.000063065 0.000637018 16 8 0.000721145 0.000188864 0.001394616 17 8 0.000716748 0.001155718 -0.000555076 18 1 0.000046074 -0.000123848 -0.000110610 19 1 -0.000035534 -0.000063043 -0.000018462 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394616 RMS 0.000425022 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 = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023129452 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 8.49417 # 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 0.810127 -0.708655 1.280781 2 6 0 -0.519725 -0.419982 0.687060 3 6 0 -0.737296 0.857221 0.129925 4 6 0 0.367817 1.868220 0.176694 5 1 0 -1.341186 -2.398239 0.989877 6 1 0 0.929244 -1.762073 1.584532 7 6 0 -1.513030 -1.404001 0.582302 8 6 0 -1.952476 1.145248 -0.502264 9 1 0 0.515363 2.269541 1.199732 10 6 0 -2.938454 0.160911 -0.601687 11 6 0 -2.714294 -1.113106 -0.067393 12 1 0 -2.124314 2.130928 -0.932560 13 1 0 -3.877294 0.381239 -1.106339 14 1 0 -3.478037 -1.883875 -0.164067 15 16 0 2.039492 -0.290750 -0.029533 16 8 0 1.636936 1.327310 -0.229324 17 8 0 1.699924 -1.120561 -1.179131 18 1 0 0.217138 2.710793 -0.528243 19 1 0 1.011220 -0.100197 2.179180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484704 0.000000 3 C 2.484140 1.410313 0.000000 4 C 2.838121 2.506805 1.498526 0.000000 5 H 2.750904 2.163330 3.420851 4.667401 0.000000 6 H 1.102789 2.169373 3.428402 3.933985 2.431702 7 C 2.523577 1.402113 2.433009 3.795989 1.088190 8 C 3.774676 2.432531 1.399744 2.523376 3.893130 9 H 2.993844 2.927076 2.169859 1.108799 5.027821 10 C 4.283888 2.801527 2.421818 3.801606 3.410805 11 C 3.795089 2.421932 2.798150 4.295031 2.157501 12 H 4.644681 3.421260 2.162181 2.740470 4.982209 13 H 5.371977 3.889923 3.408005 4.677420 4.307141 14 H 4.675156 3.408667 3.887377 5.383765 2.482395 15 S 1.844696 2.660789 3.008956 2.738280 4.112140 16 O 2.666305 2.923008 2.446839 1.438089 4.922944 17 O 2.648126 2.983341 3.400778 3.541975 3.947836 18 H 3.913672 3.438267 2.186289 1.108859 5.552952 19 H 1.103531 2.161592 2.858917 2.880727 3.497036 6 7 8 9 10 6 H 0.000000 7 C 2.664092 0.000000 8 C 4.594730 2.805007 0.000000 9 H 4.071029 4.241521 3.201727 0.000000 10 C 4.841127 2.425410 1.396768 4.429480 0.000000 11 C 4.052824 1.396338 2.422735 4.845471 1.399584 12 H 5.551165 3.894124 1.089151 3.396142 2.157144 13 H 5.910785 3.410034 2.157208 5.308398 1.088411 14 H 4.743054 2.156061 3.408416 5.920984 2.159585 15 S 2.450030 3.772809 4.268650 3.223220 5.031035 16 O 3.651738 4.247480 3.604375 2.046442 4.736385 17 O 2.939952 3.675059 4.351099 4.307548 4.846666 18 H 4.997744 4.599817 2.675599 1.808187 4.057716 19 H 1.766964 3.259105 4.186260 2.611675 4.837492 11 12 13 14 15 11 C 0.000000 12 H 3.408863 0.000000 13 H 2.159871 2.482852 0.000000 14 H 1.089373 4.306018 2.485563 0.000000 15 S 4.824540 4.900742 6.051400 5.744499 0.000000 16 O 4.991499 3.909904 5.663122 6.039778 1.679311 17 O 4.552070 5.025712 5.776337 5.331443 1.457899 18 H 4.840236 2.445836 4.746093 5.907446 3.546681 19 H 4.466826 4.948982 5.909653 5.368961 2.443781 16 17 18 19 16 O 0.000000 17 O 2.626438 0.000000 18 H 2.004796 4.159518 0.000000 19 H 2.868830 3.576830 3.982759 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8978756 0.8233799 0.6841041 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6636695729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000549 -0.000137 -0.000202 Rot= 1.000000 0.000220 -0.000069 0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758726935161E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-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=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-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 -0.000138135 -0.000412078 -0.000377758 2 6 -0.000115323 -0.000249708 -0.000408312 3 6 0.000072221 -0.000319629 -0.000657398 4 6 -0.000003249 -0.000117080 -0.000762330 5 1 -0.000043068 0.000014983 0.000040589 6 1 -0.000017571 -0.000037582 -0.000058585 7 6 -0.000416613 0.000054086 0.000253703 8 6 -0.000112205 -0.000265914 -0.000373676 9 1 -0.000087151 0.000031281 -0.000170442 10 6 -0.000426245 0.000094303 0.000413323 11 6 -0.000639710 0.000191603 0.000764614 12 1 0.000000857 -0.000037084 -0.000053812 13 1 -0.000039044 0.000021664 0.000069116 14 1 -0.000057088 0.000057993 0.000124438 15 16 0.000723850 -0.000040891 0.000535829 16 8 0.000581070 0.000170060 0.001267086 17 8 0.000702044 0.001026388 -0.000494826 18 1 0.000045571 -0.000120212 -0.000093566 19 1 -0.000030212 -0.000062184 -0.000017994 ------------------------------------------------------------------- Cartesian Forces: Max 0.001267086 RMS 0.000380448 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 = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026128011 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 8.75989 # 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 0.808143 -0.714875 1.275199 2 6 0 -0.521016 -0.423248 0.681286 3 6 0 -0.736345 0.852545 0.120403 4 6 0 0.366585 1.866231 0.165520 5 1 0 -1.349215 -2.396595 0.997416 6 1 0 0.926014 -1.769780 1.574522 7 6 0 -1.519206 -1.403486 0.586297 8 6 0 -1.953589 1.141924 -0.507644 9 1 0 0.500226 2.280964 1.185339 10 6 0 -2.944988 0.162022 -0.595878 11 6 0 -2.723670 -1.110226 -0.056269 12 1 0 -2.123549 2.126093 -0.942207 13 1 0 -3.886012 0.384488 -1.095492 14 1 0 -3.492016 -1.877554 -0.143145 15 16 0 2.043491 -0.290796 -0.026465 16 8 0 1.644344 1.328533 -0.215936 17 8 0 1.707758 -1.109718 -1.184998 18 1 0 0.220195 2.699273 -0.551737 19 1 0 1.006320 -0.110534 2.177266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484737 0.000000 3 C 2.485116 1.410179 0.000000 4 C 2.844024 2.509097 1.498683 0.000000 5 H 2.749462 2.163319 3.420771 4.669873 0.000000 6 H 1.102865 2.169081 3.428482 3.939394 2.429530 7 C 2.522960 1.402239 2.433024 3.797935 1.088201 8 C 3.775368 2.432198 1.399952 2.522098 3.892505 9 H 3.012962 2.934241 2.168774 1.109007 5.033420 10 C 4.284375 2.801665 2.422392 3.801391 3.410513 11 C 3.795104 2.422315 2.798775 4.296297 2.157342 12 H 4.645730 3.420962 2.162267 2.737764 4.981610 13 H 5.372510 3.890061 3.408501 4.676568 4.306973 14 H 4.674922 3.409037 3.888010 5.385165 2.482313 15 S 1.843978 2.663673 3.009367 2.738913 4.122279 16 O 2.664251 2.926180 2.450993 1.437810 4.930538 17 O 2.649108 2.986921 3.395319 3.532552 3.970399 18 H 3.916604 3.438005 2.185668 1.108984 5.552549 19 H 1.103734 2.160672 2.862707 2.892055 3.488076 6 7 8 9 10 6 H 0.000000 7 C 2.662679 0.000000 8 C 4.594078 2.804373 0.000000 9 H 4.091612 4.244071 3.191366 0.000000 10 C 4.840160 2.425120 1.396734 4.419520 0.000000 11 C 4.051504 1.396290 2.422591 4.840999 1.399562 12 H 5.550818 3.893518 1.089183 3.381514 2.156915 13 H 5.909774 3.409843 2.157205 5.295083 1.088407 14 H 4.741412 2.156109 3.408353 5.915754 2.159647 15 S 2.449348 3.782376 4.273275 3.234825 5.041250 16 O 3.649833 4.256237 3.614559 2.044432 4.750481 17 O 2.943086 3.692842 4.351341 4.309682 4.859263 18 H 4.999159 4.599268 2.674438 1.808545 4.056843 19 H 1.767158 3.252875 4.187894 2.638051 4.835023 11 12 13 14 15 11 C 0.000000 12 H 3.408636 0.000000 13 H 2.159906 2.482531 0.000000 14 H 1.089355 4.305856 2.485765 0.000000 15 S 4.837167 4.903485 6.062824 5.759623 0.000000 16 O 5.005256 3.919259 5.678880 6.055286 1.678525 17 O 4.572919 5.020791 5.790590 5.358422 1.457926 18 H 4.839847 2.444205 4.744980 5.907182 3.541304 19 H 4.461041 4.952746 5.906852 5.361128 2.442264 16 17 18 19 16 O 0.000000 17 O 2.624533 0.000000 18 H 2.004966 4.137907 0.000000 19 H 2.864508 3.577039 3.995055 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9040510 0.8201738 0.6819106 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5607732715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000221 -0.000068 0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760751636487E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-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 -0.000120703 -0.000387140 -0.000350906 2 6 -0.000111308 -0.000225871 -0.000350945 3 6 0.000061104 -0.000285502 -0.000568785 4 6 0.000004794 -0.000105724 -0.000684848 5 1 -0.000039400 0.000016012 0.000038804 6 1 -0.000015454 -0.000034018 -0.000056962 7 6 -0.000378588 0.000062059 0.000247182 8 6 -0.000099980 -0.000239598 -0.000332499 9 1 -0.000075955 0.000023710 -0.000165687 10 6 -0.000363750 0.000089171 0.000355002 11 6 -0.000565858 0.000184439 0.000685348 12 1 0.000001102 -0.000034354 -0.000047911 13 1 -0.000032464 0.000019719 0.000058301 14 1 -0.000047748 0.000055849 0.000110991 15 16 0.000634788 -0.000025488 0.000453447 16 8 0.000459032 0.000152149 0.001140458 17 8 0.000671065 0.000911976 -0.000435833 18 1 0.000045075 -0.000116779 -0.000077572 19 1 -0.000025752 -0.000060610 -0.000017585 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140458 RMS 0.000338971 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 = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029650764 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 9.02561 # 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 0.806203 -0.721392 1.269418 2 6 0 -0.522373 -0.426506 0.675728 3 6 0 -0.735470 0.847872 0.111153 4 6 0 0.365332 1.864177 0.154245 5 1 0 -1.357468 -2.394714 1.005433 6 1 0 0.922820 -1.777911 1.563799 7 6 0 -1.525495 -1.402807 0.590588 8 6 0 -1.954655 1.138622 -0.512975 9 1 0 0.485209 2.292585 1.170338 10 6 0 -2.951310 0.163207 -0.590290 11 6 0 -2.732943 -1.107164 -0.045126 12 1 0 -2.122683 2.121251 -0.951835 13 1 0 -3.894306 0.387764 -1.085220 14 1 0 -3.505805 -1.870962 -0.122282 15 16 0 2.047429 -0.290770 -0.023509 16 8 0 1.651232 1.329675 -0.202498 17 8 0 1.716067 -1.098954 -1.190838 18 1 0 0.223429 2.687303 -0.575446 19 1 0 1.001679 -0.121611 2.175356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484770 0.000000 3 C 2.486146 1.410034 0.000000 4 C 2.850114 2.511413 1.498833 0.000000 5 H 2.747939 2.163314 3.420670 4.672335 0.000000 6 H 1.102947 2.168766 3.428534 3.944926 2.427330 7 C 2.522291 1.402379 2.433013 3.799844 1.088213 8 C 3.776098 2.431887 1.400173 2.520705 3.891871 9 H 3.032641 2.941652 2.167747 1.109211 5.039188 10 C 4.284849 2.801838 2.422960 3.801019 3.410223 11 C 3.795050 2.422715 2.799373 4.297433 2.157172 12 H 4.646822 3.420675 2.162359 2.734907 4.981003 13 H 5.373019 3.890232 3.408996 4.675531 4.306804 14 H 4.674587 3.409419 3.888613 5.386413 2.482219 15 S 1.843295 2.666690 3.009845 2.739497 4.132629 16 O 2.662233 2.929166 2.454966 1.437532 4.937858 17 O 2.650144 2.991131 3.390478 3.523333 3.993647 18 H 3.919483 3.437654 2.185043 1.109108 5.552054 19 H 1.103935 2.159765 2.866796 2.903995 3.478691 6 7 8 9 10 6 H 0.000000 7 C 2.661219 0.000000 8 C 4.593367 2.803728 0.000000 9 H 4.112816 4.246759 3.180897 0.000000 10 C 4.839103 2.424834 1.396686 4.409503 0.000000 11 C 4.050080 1.396234 2.422431 4.836543 1.399547 12 H 5.550402 3.892902 1.089216 3.366612 2.156681 13 H 5.908651 3.409655 2.157197 5.281669 1.088404 14 H 4.739647 2.156150 3.408270 5.910515 2.159709 15 S 2.448648 3.792034 4.277781 3.246464 5.051210 16 O 3.647942 4.264626 3.624268 2.042421 4.763866 17 O 2.945887 3.711270 4.352061 4.311925 4.872177 18 H 5.000365 4.598627 2.673268 1.808893 4.055890 19 H 1.767357 3.246470 4.189896 2.665548 4.832809 11 12 13 14 15 11 C 0.000000 12 H 3.408402 0.000000 13 H 2.159947 2.482220 0.000000 14 H 1.089338 4.305688 2.485966 0.000000 15 S 4.849631 4.906064 6.073866 5.774528 0.000000 16 O 5.018361 3.928172 5.693802 6.070053 1.677752 17 O 4.594172 5.016257 5.804977 5.385699 1.457950 18 H 4.839355 2.442606 4.743784 5.906803 3.535609 19 H 4.455251 4.956954 5.904362 5.353204 2.440741 16 17 18 19 16 O 0.000000 17 O 2.622834 0.000000 18 H 2.005210 4.116116 0.000000 19 H 2.860479 3.577263 4.007816 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9101125 0.8170018 0.6797441 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4572338883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000527 -0.000158 -0.000236 Rot= 1.000000 0.000223 -0.000067 0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762555846476E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-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=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-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 -0.000104795 -0.000358936 -0.000321635 2 6 -0.000105359 -0.000203245 -0.000300561 3 6 0.000051800 -0.000252840 -0.000489296 4 6 0.000013911 -0.000094394 -0.000614835 5 1 -0.000035313 0.000016471 0.000035995 6 1 -0.000013544 -0.000029930 -0.000054511 7 6 -0.000338587 0.000066323 0.000233122 8 6 -0.000090149 -0.000214241 -0.000291394 9 1 -0.000065371 0.000016407 -0.000161607 10 6 -0.000308873 0.000083895 0.000305502 11 6 -0.000495562 0.000174320 0.000608180 12 1 0.000001003 -0.000031554 -0.000041960 13 1 -0.000026794 0.000017902 0.000049335 14 1 -0.000039039 0.000053166 0.000097992 15 16 0.000552867 -0.000015822 0.000384824 16 8 0.000353410 0.000135923 0.001019127 17 8 0.000627672 0.000808741 -0.000378569 18 1 0.000044715 -0.000113855 -0.000062420 19 1 -0.000021990 -0.000058329 -0.000017289 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019127 RMS 0.000300327 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 = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.033969433 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 9.29133 # 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 0.804307 -0.728171 1.263472 2 6 0 -0.523775 -0.429752 0.670359 3 6 0 -0.734662 0.843211 0.102160 4 6 0 0.364079 1.862059 0.142800 5 1 0 -1.365842 -2.392636 1.013781 6 1 0 0.919658 -1.786413 1.552440 7 6 0 -1.531836 -1.401989 0.595092 8 6 0 -1.955699 1.135356 -0.518205 9 1 0 0.470317 2.304475 1.154618 10 6 0 -2.957444 0.164468 -0.584868 11 6 0 -2.742081 -1.103948 -0.034010 12 1 0 -2.121774 2.116429 -0.961350 13 1 0 -3.902241 0.391080 -1.075402 14 1 0 -3.519349 -1.864150 -0.101566 15 16 0 2.051304 -0.290689 -0.020631 16 8 0 1.657635 1.330729 -0.189012 17 8 0 1.724746 -1.088238 -1.196626 18 1 0 0.226874 2.674815 -0.599494 19 1 0 0.997267 -0.133365 2.173463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484803 0.000000 3 C 2.487230 1.409879 0.000000 4 C 2.856396 2.513762 1.498978 0.000000 5 H 2.746331 2.163315 3.420548 4.674790 0.000000 6 H 1.103034 2.168432 3.428558 3.950582 2.425112 7 C 2.521572 1.402532 2.432980 3.801719 1.088226 8 C 3.776869 2.431595 1.400404 2.519205 3.891226 9 H 3.052923 2.949360 2.166780 1.109412 5.045213 10 C 4.285316 2.802041 2.423522 3.800504 3.409935 11 C 3.794935 2.423129 2.799946 4.298451 2.156992 12 H 4.647960 3.420396 2.162456 2.731907 4.980386 13 H 5.373513 3.890434 3.409491 4.674321 4.306632 14 H 4.674160 3.409813 3.889188 5.387518 2.482114 15 S 1.842638 2.669801 3.010384 2.740029 4.143076 16 O 2.660253 2.931955 2.458768 1.437254 4.944853 17 O 2.651214 2.995844 3.386152 3.514217 4.017347 18 H 3.922293 3.437198 2.184409 1.109233 5.551437 19 H 1.104134 2.158873 2.871162 2.916545 3.468927 6 7 8 9 10 6 H 0.000000 7 C 2.659721 0.000000 8 C 4.592601 2.803072 0.000000 9 H 4.134675 4.249654 3.170288 0.000000 10 C 4.837969 2.424552 1.396625 4.399430 0.000000 11 C 4.048569 1.396170 2.422256 4.832151 1.399537 12 H 5.549921 3.892275 1.089248 3.351360 2.156440 13 H 5.907431 3.409468 2.157184 5.268143 1.088402 14 H 4.737780 2.156185 3.408170 5.905325 2.159770 15 S 2.447931 3.801709 4.282202 3.258160 5.060937 16 O 3.646071 4.272621 3.633555 2.040404 4.776591 17 O 2.948385 3.730149 4.353194 4.314214 4.885327 18 H 5.001332 4.597872 2.672108 1.809233 4.054865 19 H 1.767558 3.239910 4.192223 2.694213 4.830821 11 12 13 14 15 11 C 0.000000 12 H 3.408162 0.000000 13 H 2.159995 2.481915 0.000000 14 H 1.089319 4.305514 2.486166 0.000000 15 S 4.861903 4.908538 6.084574 5.789171 0.000000 16 O 5.030822 3.936720 5.707963 6.084082 1.676998 17 O 4.615675 5.012081 5.819455 5.413106 1.457974 18 H 4.838751 2.441082 4.742523 5.906294 3.529566 19 H 4.449459 4.961556 5.902147 5.345202 2.439220 16 17 18 19 16 O 0.000000 17 O 2.621295 0.000000 18 H 2.005528 4.093990 0.000000 19 H 2.856737 3.577500 4.021028 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9160787 0.8138761 0.6776084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3538603041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000515 -0.000167 -0.000256 Rot= 1.000000 0.000224 -0.000066 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764153455755E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-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=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-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 -0.000090275 -0.000328179 -0.000290953 2 6 -0.000097866 -0.000181584 -0.000256464 3 6 0.000044021 -0.000221413 -0.000418240 4 6 0.000023879 -0.000082768 -0.000551662 5 1 -0.000030969 0.000016415 0.000032461 6 1 -0.000011816 -0.000025466 -0.000051380 7 6 -0.000297701 0.000067534 0.000213416 8 6 -0.000082353 -0.000189861 -0.000251002 9 1 -0.000055435 0.000009234 -0.000158590 10 6 -0.000260756 0.000078512 0.000263520 11 6 -0.000429041 0.000161642 0.000533871 12 1 0.000000620 -0.000028678 -0.000036075 13 1 -0.000021895 0.000016195 0.000041942 14 1 -0.000031003 0.000049976 0.000085552 15 16 0.000477468 -0.000010706 0.000326516 16 8 0.000262186 0.000121924 0.000905661 17 8 0.000575137 0.000714381 -0.000323646 18 1 0.000044605 -0.000111742 -0.000047817 19 1 -0.000018805 -0.000055416 -0.000017110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905661 RMS 0.000264381 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 = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039413356 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 9.55706 # 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 0.802455 -0.735174 1.257392 2 6 0 -0.525201 -0.432974 0.665153 3 6 0 -0.733915 0.838575 0.093409 4 6 0 0.362845 1.859878 0.131101 5 1 0 -1.374230 -2.390408 1.022306 6 1 0 0.916523 -1.795226 1.540527 7 6 0 -1.538167 -1.401056 0.599725 8 6 0 -1.956749 1.132145 -0.523280 9 1 0 0.455544 2.316739 1.138038 10 6 0 -2.963415 0.165805 -0.579555 11 6 0 -2.751045 -1.100608 -0.022969 12 1 0 -2.120887 2.111664 -0.970645 13 1 0 -3.909878 0.394445 -1.065913 14 1 0 -3.532587 -1.857174 -0.081089 15 16 0 2.055114 -0.290570 -0.017807 16 8 0 1.663591 1.331688 -0.175456 17 8 0 1.733690 -1.077554 -1.202335 18 1 0 0.230575 2.661717 -0.624037 19 1 0 0.993053 -0.145721 2.171592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484838 0.000000 3 C 2.488368 1.409713 0.000000 4 C 2.862879 2.516150 1.499121 0.000000 5 H 2.744635 2.163320 3.420407 4.677243 0.000000 6 H 1.103126 2.168081 3.428557 3.956365 2.422879 7 C 2.520801 1.402698 2.432926 3.803570 1.088240 8 C 3.777682 2.431317 1.400647 2.517604 3.890572 9 H 3.073884 2.957432 2.165879 1.109612 5.051603 10 C 4.285780 2.802271 2.424081 3.799858 3.409647 11 C 3.794764 2.423557 2.800499 4.299364 2.156804 12 H 4.649146 3.420122 2.162558 2.728767 4.979759 13 H 5.373999 3.890662 3.409988 4.672954 4.306457 14 H 4.673650 3.410218 3.889740 5.388496 2.482000 15 S 1.841998 2.672965 3.010984 2.740506 4.153499 16 O 2.658294 2.934531 2.462415 1.436976 4.951463 17 O 2.652296 3.000930 3.382244 3.505106 4.041259 18 H 3.925008 3.436616 2.183762 1.109358 5.550659 19 H 1.104330 2.158001 2.875778 2.929708 3.458830 6 7 8 9 10 6 H 0.000000 7 C 2.658191 0.000000 8 C 4.591786 2.802403 0.000000 9 H 4.157253 4.252842 3.159494 0.000000 10 C 4.836766 2.424271 1.396551 4.389296 0.000000 11 C 4.046983 1.396099 2.422067 4.827879 1.399533 12 H 5.549381 3.891636 1.089281 3.335656 2.156193 13 H 5.906127 3.409280 2.157166 5.254477 1.088399 14 H 4.735826 2.156215 3.408054 5.900255 2.159832 15 S 2.447199 3.811324 4.286569 3.269964 5.070451 16 O 3.644215 4.280193 3.642480 2.038374 4.788712 17 O 2.950611 3.749282 4.354679 4.316506 4.898631 18 H 5.002020 4.596974 2.670979 1.809567 4.053779 19 H 1.767758 3.233219 4.194831 2.724125 4.829026 11 12 13 14 15 11 C 0.000000 12 H 3.407915 0.000000 13 H 2.160048 2.481614 0.000000 14 H 1.089301 4.305332 2.486366 0.000000 15 S 4.873947 4.910969 6.094990 5.803504 0.000000 16 O 5.042652 3.944992 5.721442 6.097378 1.676265 17 O 4.637271 5.008248 5.833974 5.440466 1.458000 18 H 4.838020 2.439686 4.741216 5.905638 3.523132 19 H 4.443667 4.966494 5.900165 5.337139 2.437709 16 17 18 19 16 O 0.000000 17 O 2.619894 0.000000 18 H 2.005926 4.071355 0.000000 19 H 2.853243 3.577742 4.034678 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9219650 0.8108092 0.6755070 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2514376748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000502 -0.000175 -0.000278 Rot= 1.000000 0.000226 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765558165969E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-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=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.71D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.08D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-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 -0.000077056 -0.000295762 -0.000259691 2 6 -0.000089238 -0.000160885 -0.000217932 3 6 0.000037583 -0.000191148 -0.000354960 4 6 0.000034633 -0.000070757 -0.000494665 5 1 -0.000026539 0.000015902 0.000028482 6 1 -0.000010245 -0.000020800 -0.000047723 7 6 -0.000257029 0.000066287 0.000189926 8 6 -0.000076023 -0.000166554 -0.000212016 9 1 -0.000046115 0.000001973 -0.000156991 10 6 -0.000218615 0.000073061 0.000227822 11 6 -0.000366654 0.000146949 0.000463163 12 1 0.000000040 -0.000025740 -0.000030382 13 1 -0.000017646 0.000014594 0.000035857 14 1 -0.000023700 0.000046341 0.000073787 15 16 0.000408264 -0.000008978 0.000276245 16 8 0.000183191 0.000110493 0.000801274 17 8 0.000516403 0.000627732 -0.000271774 18 1 0.000044842 -0.000110727 -0.000033398 19 1 -0.000016097 -0.000051980 -0.000017024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801274 RMS 0.000231116 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 = 0.000000063 at pt 43 Maximum DWI gradient std dev = 0.046562126 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 9.82280 # 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 0.800651 -0.742360 1.251210 2 6 0 -0.526629 -0.436163 0.660086 3 6 0 -0.733222 0.833979 0.084885 4 6 0 0.361652 1.857637 0.119055 5 1 0 -1.382524 -2.388075 1.030861 6 1 0 0.913411 -1.804286 1.528149 7 6 0 -1.544425 -1.400036 0.604402 8 6 0 -1.957836 1.129011 -0.528142 9 1 0 0.440876 2.329502 1.120427 10 6 0 -2.969241 0.167219 -0.574297 11 6 0 -2.759798 -1.097183 -0.012055 12 1 0 -2.120088 2.106995 -0.979613 13 1 0 -3.917274 0.397867 -1.056628 14 1 0 -3.545454 -1.850104 -0.060948 15 16 0 2.058854 -0.290432 -0.015015 16 8 0 1.669137 1.332551 -0.161788 17 8 0 1.742786 -1.066889 -1.207939 18 1 0 0.234589 2.647893 -0.649263 19 1 0 0.989013 -0.158595 2.169748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484875 0.000000 3 C 2.489563 1.409539 0.000000 4 C 2.869578 2.518586 1.499264 0.000000 5 H 2.742842 2.163328 3.420248 4.679702 0.000000 6 H 1.103222 2.167719 3.428535 3.962281 2.420625 7 C 2.519976 1.402876 2.432853 3.805408 1.088255 8 C 3.778541 2.431052 1.400901 2.515906 3.889906 9 H 3.095623 2.965955 2.165051 1.109811 5.058493 10 C 4.286245 2.802522 2.424638 3.799092 3.409359 11 C 3.794540 2.423998 2.801035 4.300187 2.156608 12 H 4.650387 3.419850 2.162665 2.725487 4.979122 13 H 5.374481 3.890911 3.410489 4.671442 4.306279 14 H 4.673059 3.410634 3.890272 5.389361 2.481879 15 S 1.841369 2.676139 3.011640 2.740925 4.163778 16 O 2.656330 2.936872 2.465919 1.436700 4.957631 17 O 2.653366 3.006257 3.378656 3.495897 4.065135 18 H 3.927599 3.435877 2.183098 1.109487 5.549670 19 H 1.104524 2.157149 2.880616 2.943487 3.448454 6 7 8 9 10 6 H 0.000000 7 C 2.656631 0.000000 8 C 4.590929 2.801722 0.000000 9 H 4.180638 4.256426 3.148457 0.000000 10 C 4.835504 2.423989 1.396465 4.379094 0.000000 11 C 4.045329 1.396019 2.421865 4.823796 1.399534 12 H 5.548793 3.890984 1.089313 3.319370 2.155939 13 H 5.904750 3.409089 2.157143 5.240636 1.088397 14 H 4.733794 2.156239 3.407921 5.895387 2.159893 15 S 2.446457 3.820801 4.290911 3.281941 5.079763 16 O 3.642356 4.287315 3.651107 2.036323 4.800283 17 O 2.952592 3.768465 4.356456 4.318765 4.911999 18 H 5.002382 4.595900 2.669906 1.809898 4.052640 19 H 1.767955 3.226421 4.197673 2.755386 4.827392 11 12 13 14 15 11 C 0.000000 12 H 3.407661 0.000000 13 H 2.160106 2.481316 0.000000 14 H 1.089281 4.305141 2.486564 0.000000 15 S 4.885721 4.913417 6.105148 5.817470 0.000000 16 O 5.053860 3.953078 5.734315 6.109945 1.675558 17 O 4.658790 5.004745 5.848478 5.467586 1.458030 18 H 4.837146 2.438484 4.739887 5.904813 3.516244 19 H 4.437882 4.971707 5.898373 5.329033 2.436212 16 17 18 19 16 O 0.000000 17 O 2.618620 0.000000 18 H 2.006411 4.048010 0.000000 19 H 2.849937 3.577980 4.048746 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9277830 0.8078150 0.6734446 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1507828099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000229 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766783936824E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=1.29D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.51D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-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 -0.000065091 -0.000262686 -0.000228592 2 6 -0.000079838 -0.000141161 -0.000184294 3 6 0.000032435 -0.000162169 -0.000298819 4 6 0.000046143 -0.000058426 -0.000443154 5 1 -0.000022194 0.000015000 0.000024328 6 1 -0.000008810 -0.000016111 -0.000043700 7 6 -0.000217779 0.000063111 0.000164417 8 6 -0.000070643 -0.000144522 -0.000175200 9 1 -0.000037333 -0.000005661 -0.000157122 10 6 -0.000181725 0.000067691 0.000197231 11 6 -0.000308807 0.000130816 0.000396888 12 1 -0.000000633 -0.000022774 -0.000025010 13 1 -0.000013940 0.000013094 0.000030832 14 1 -0.000017208 0.000042345 0.000062814 15 16 0.000345176 -0.000009593 0.000232579 16 8 0.000114313 0.000101890 0.000706288 17 8 0.000454223 0.000548380 -0.000223763 18 1 0.000045502 -0.000111066 -0.000018735 19 1 -0.000013789 -0.000048158 -0.000016988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706288 RMS 0.000200626 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 = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056097182 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 10.08853 # 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 0.798898 -0.749686 1.244962 2 6 0 -0.528034 -0.439305 0.655137 3 6 0 -0.732576 0.829440 0.076580 4 6 0 0.360523 1.855339 0.106561 5 1 0 -1.390620 -2.385687 1.039300 6 1 0 0.910321 -1.813527 1.515406 7 6 0 -1.550547 -1.398957 0.609041 8 6 0 -1.958984 1.125977 -0.532731 9 1 0 0.426303 2.342903 1.101586 10 6 0 -2.974938 0.168708 -0.569041 11 6 0 -2.768295 -1.093713 -0.001322 12 1 0 -2.119440 2.102466 -0.988138 13 1 0 -3.924474 0.401354 -1.047435 14 1 0 -3.557880 -1.843014 -0.041249 15 16 0 2.062517 -0.290293 -0.012239 16 8 0 1.674308 1.333315 -0.147954 17 8 0 1.751916 -1.056230 -1.213418 18 1 0 0.238984 2.633202 -0.675368 19 1 0 0.985128 -0.171896 2.167933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484916 0.000000 3 C 2.490816 1.409354 0.000000 4 C 2.876505 2.521083 1.499411 0.000000 5 H 2.740946 2.163340 3.420072 4.682179 0.000000 6 H 1.103319 2.167352 3.428499 3.968337 2.418341 7 C 2.519095 1.403065 2.432765 3.807245 1.088271 8 C 3.779446 2.430793 1.401167 2.514115 3.889228 9 H 3.118251 2.975022 2.164303 1.110010 5.066029 10 C 4.286710 2.802790 2.425196 3.798218 3.409069 11 C 3.794264 2.424450 2.801560 4.300935 2.156404 12 H 4.651687 3.419579 2.162778 2.722067 4.978473 13 H 5.374962 3.891178 3.410994 4.669794 4.306097 14 H 4.672388 3.411059 3.890788 5.390133 2.481752 15 S 1.840741 2.679281 3.012347 2.741283 4.173795 16 O 2.654327 2.938953 2.469291 1.436426 4.963298 17 O 2.654401 3.011688 3.375285 3.486482 4.088731 18 H 3.930025 3.434946 2.182409 1.109619 5.548417 19 H 1.104716 2.156320 2.885643 2.957882 3.437857 6 7 8 9 10 6 H 0.000000 7 C 2.655040 0.000000 8 C 4.590039 2.801027 0.000000 9 H 4.204930 4.260523 3.137116 0.000000 10 C 4.834192 2.423704 1.396368 4.368816 0.000000 11 C 4.043613 1.395932 2.421653 4.819978 1.399540 12 H 5.548169 3.890319 1.089345 3.302357 2.155676 13 H 5.903312 3.408894 2.157116 5.226582 1.088395 14 H 4.731687 2.156258 3.407774 5.890813 2.159956 15 S 2.445709 3.830060 4.295253 3.294166 5.088876 16 O 3.640475 4.293954 3.659488 2.034241 4.811352 17 O 2.954362 3.787490 4.358456 4.320949 4.925327 18 H 5.002357 4.594609 2.668920 1.810229 4.051459 19 H 1.768147 3.219545 4.200697 2.788117 4.825884 11 12 13 14 15 11 C 0.000000 12 H 3.407400 0.000000 13 H 2.160169 2.481017 0.000000 14 H 1.089261 4.304941 2.486763 0.000000 15 S 4.897177 4.915937 6.115069 5.831007 0.000000 16 O 5.064453 3.961063 5.746649 6.121784 1.674881 17 O 4.680052 5.001551 5.862892 5.494264 1.458068 18 H 4.836109 2.437553 4.738560 5.903794 3.508823 19 H 4.432110 4.977132 5.896727 5.320906 2.434735 16 17 18 19 16 O 0.000000 17 O 2.617472 0.000000 18 H 2.006995 4.023726 0.000000 19 H 2.846746 3.578204 4.063208 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9335402 0.8049086 0.6714273 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0527814270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000475 -0.000188 -0.000331 Rot= 1.000000 0.000234 -0.000065 0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767845380390E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-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=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.17D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-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 -0.000054361 -0.000229985 -0.000198393 2 6 -0.000070103 -0.000122658 -0.000154938 3 6 0.000028481 -0.000134565 -0.000249384 4 6 0.000058363 -0.000045928 -0.000396445 5 1 -0.000018098 0.000013794 0.000020242 6 1 -0.000007496 -0.000011579 -0.000039479 7 6 -0.000180967 0.000058567 0.000138607 8 6 -0.000065564 -0.000123976 -0.000141293 9 1 -0.000028987 -0.000013999 -0.000159223 10 6 -0.000149561 0.000062370 0.000170753 11 6 -0.000256082 0.000114021 0.000335825 12 1 -0.000001299 -0.000019829 -0.000020090 13 1 -0.000010696 0.000011691 0.000026648 14 1 -0.000011609 0.000038093 0.000052756 15 16 0.000288233 -0.000011638 0.000194498 16 8 0.000053645 0.000096239 0.000620546 17 8 0.000391299 0.000476448 -0.000180297 18 1 0.000046624 -0.000112963 -0.000003377 19 1 -0.000011822 -0.000044103 -0.000016953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620546 RMS 0.000173112 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 = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069022398 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 10.35426 # 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 0.797201 -0.757107 1.238690 2 6 0 -0.529393 -0.442384 0.650295 3 6 0 -0.731968 0.824976 0.068491 4 6 0 0.359488 1.852979 0.093522 5 1 0 -1.398421 -2.383292 1.047492 6 1 0 0.907255 -1.822882 1.502403 7 6 0 -1.556473 -1.397846 0.613569 8 6 0 -1.960213 1.123067 -0.536988 9 1 0 0.411823 2.357073 1.081303 10 6 0 -2.980507 0.170269 -0.563747 11 6 0 -2.776489 -1.090240 0.009172 12 1 0 -2.118994 2.098123 -0.996112 13 1 0 -3.931506 0.404909 -1.038241 14 1 0 -3.569793 -1.835984 -0.022105 15 16 0 2.066091 -0.290172 -0.009465 16 8 0 1.679129 1.333978 -0.133899 17 8 0 1.760950 -1.045565 -1.218751 18 1 0 0.243836 2.617485 -0.702541 19 1 0 0.981384 -0.185526 2.166154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484962 0.000000 3 C 2.492130 1.409161 0.000000 4 C 2.883670 2.523648 1.499564 0.000000 5 H 2.738939 2.163353 3.419881 4.684687 0.000000 6 H 1.103418 2.166984 3.428455 3.974538 2.416018 7 C 2.518155 1.403264 2.432665 3.809097 1.088289 8 C 3.780399 2.430540 1.401445 2.512235 3.888539 9 H 3.141879 2.984730 2.163647 1.110208 5.074365 10 C 4.287177 2.803071 2.425757 3.797247 3.408777 11 C 3.793937 2.424912 2.802078 4.301628 2.156192 12 H 4.653050 3.419307 2.162897 2.718505 4.977813 13 H 5.375442 3.891457 3.411504 4.668022 4.305911 14 H 4.671640 3.411492 3.891294 5.390832 2.481621 15 S 1.840109 2.682347 3.013099 2.741569 4.183437 16 O 2.652251 2.940746 2.472535 1.436153 4.968409 17 O 2.655379 3.017090 3.372026 3.476740 4.111812 18 H 3.932234 3.433780 2.181690 1.109757 5.546836 19 H 1.104906 2.155516 2.890827 2.972888 3.427105 6 7 8 9 10 6 H 0.000000 7 C 2.653419 0.000000 8 C 4.589128 2.800320 0.000000 9 H 4.230224 4.265253 3.125411 0.000000 10 C 4.832838 2.423414 1.396260 4.358464 0.000000 11 C 4.041840 1.395836 2.421431 4.816510 1.399551 12 H 5.547525 3.889640 1.089376 3.284470 2.155404 13 H 5.901824 3.408693 2.157083 5.212286 1.088393 14 H 4.729508 2.156271 3.407615 5.886638 2.160020 15 S 2.444963 3.839020 4.299609 3.306703 5.097782 16 O 3.638549 4.300080 3.667665 2.032118 4.821949 17 O 2.955960 3.806152 4.360598 4.323001 4.938492 18 H 5.001875 4.593053 2.668056 1.810562 4.050249 19 H 1.768331 3.212625 4.203853 2.822430 4.824472 11 12 13 14 15 11 C 0.000000 12 H 3.407133 0.000000 13 H 2.160234 2.480716 0.000000 14 H 1.089240 4.304731 2.486960 0.000000 15 S 4.908262 4.918573 6.124760 5.844046 0.000000 16 O 5.074429 3.969013 5.758492 6.132889 1.674242 17 O 4.700867 4.998631 5.877119 5.520285 1.458116 18 H 4.834886 2.436983 4.737264 5.902554 3.500776 19 H 4.426363 4.982702 5.895189 5.312786 2.433282 16 17 18 19 16 O 0.000000 17 O 2.616452 0.000000 18 H 2.007688 3.998255 0.000000 19 H 2.843587 3.578404 4.078022 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9392395 0.8021069 0.6694640 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9584107736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000459 -0.000194 -0.000363 Rot= 1.000000 0.000240 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768758055027E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-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=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-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 -0.000044878 -0.000198714 -0.000169832 2 6 -0.000060430 -0.000105567 -0.000129418 3 6 0.000025711 -0.000108533 -0.000206306 4 6 0.000071126 -0.000033472 -0.000353897 5 1 -0.000014395 0.000012388 0.000016434 6 1 -0.000006300 -0.000007378 -0.000035231 7 6 -0.000147611 0.000053180 0.000114033 8 6 -0.000060374 -0.000105216 -0.000111042 9 1 -0.000020975 -0.000023352 -0.000163440 10 6 -0.000121711 0.000057190 0.000147576 11 6 -0.000209017 0.000097335 0.000280790 12 1 -0.000001862 -0.000016975 -0.000015738 13 1 -0.000007851 0.000010376 0.000023122 14 1 -0.000006976 0.000033715 0.000043737 15 16 0.000237635 -0.000014278 0.000161337 16 8 -0.000000396 0.000093577 0.000543671 17 8 0.000330245 0.000412246 -0.000142002 18 1 0.000048203 -0.000116542 0.000013084 19 1 -0.000010145 -0.000039981 -0.000016879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543671 RMS 0.000148863 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 = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.086577173 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 10.61998 # 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 0.795569 -0.764578 1.232439 2 6 0 -0.530685 -0.445386 0.645557 3 6 0 -0.731387 0.820606 0.060622 4 6 0 0.358580 1.850549 0.079854 5 1 0 -1.405843 -2.380934 1.055331 6 1 0 0.904218 -1.832282 1.489252 7 6 0 -1.562147 -1.396730 0.617925 8 6 0 -1.961530 1.120304 -0.540866 9 1 0 0.397458 2.372116 1.059372 10 6 0 -2.985944 0.171896 -0.558389 11 6 0 -2.784335 -1.086808 0.019370 12 1 0 -2.118786 2.094009 -1.003440 13 1 0 -3.938384 0.408528 -1.028985 14 1 0 -3.581125 -1.829095 -0.003626 15 16 0 2.069563 -0.290083 -0.006686 16 8 0 1.683616 1.334541 -0.119577 17 8 0 1.769758 -1.034875 -1.223928 18 1 0 0.249228 2.600581 -0.730931 19 1 0 0.977773 -0.199385 2.164421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485013 0.000000 3 C 2.493503 1.408959 0.000000 4 C 2.891073 2.526288 1.499727 0.000000 5 H 2.736821 2.163368 3.419678 4.687237 0.000000 6 H 1.103517 2.166621 3.428411 3.980875 2.413646 7 C 2.517155 1.403472 2.432556 3.810975 1.088308 8 C 3.781399 2.430288 1.401734 2.510271 3.887840 9 H 3.166590 2.995164 2.163094 1.110405 5.083640 10 C 4.287644 2.803359 2.426319 3.796191 3.408483 11 C 3.793558 2.425381 2.802592 4.302283 2.155973 12 H 4.654475 3.419033 2.163021 2.714800 4.977143 13 H 5.375921 3.891744 3.412020 4.666138 4.305721 14 H 4.670814 3.411931 3.891793 5.391477 2.481485 15 S 1.839466 2.685298 3.013881 2.741762 4.192610 16 O 2.650070 2.942227 2.475650 1.435883 4.972919 17 O 2.656284 3.022336 3.368769 3.466546 4.134168 18 H 3.934159 3.432331 2.180934 1.109900 5.544861 19 H 1.105094 2.154741 2.896131 2.988486 3.416264 6 7 8 9 10 6 H 0.000000 7 C 2.651768 0.000000 8 C 4.588208 2.799600 0.000000 9 H 4.256590 4.270729 3.113297 0.000000 10 C 4.831452 2.423118 1.396141 4.348049 0.000000 11 C 4.040013 1.395730 2.421201 4.813477 1.399567 12 H 5.546876 3.888950 1.089407 3.265581 2.155122 13 H 5.900300 3.408485 2.157044 5.197734 1.088392 14 H 4.727261 2.156279 3.407444 5.882964 2.160086 15 S 2.444225 3.847612 4.303980 3.319596 5.106461 16 O 3.636559 4.305662 3.675659 2.029947 4.832090 17 O 2.957426 3.824259 4.362784 4.324842 4.951358 18 H 5.000850 4.591185 2.667357 1.810899 4.049026 19 H 1.768507 3.205695 4.207095 2.858410 4.823131 11 12 13 14 15 11 C 0.000000 12 H 3.406860 0.000000 13 H 2.160302 2.480411 0.000000 14 H 1.089217 4.304511 2.487158 0.000000 15 S 4.918920 4.921350 6.134213 5.856521 0.000000 16 O 5.083781 3.976968 5.769871 6.143252 1.673649 17 O 4.721044 4.995929 5.891035 5.545438 1.458176 18 H 4.833455 2.436876 4.736034 5.901068 3.492004 19 H 4.420658 4.988354 5.893725 5.304709 2.431858 16 17 18 19 16 O 0.000000 17 O 2.615558 0.000000 18 H 2.008503 3.971347 0.000000 19 H 2.840385 3.578574 4.093122 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9448790 0.7994269 0.6675659 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8687193407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000441 -0.000199 -0.000398 Rot= 1.000000 0.000247 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769538595717E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=5.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-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 -0.000036681 -0.000169872 -0.000143651 2 6 -0.000051182 -0.000090107 -0.000107413 3 6 0.000024056 -0.000084343 -0.000169376 4 6 0.000084176 -0.000021267 -0.000315129 5 1 -0.000011198 0.000010891 0.000013080 6 1 -0.000005221 -0.000003661 -0.000031143 7 6 -0.000118514 0.000047473 0.000091946 8 6 -0.000054792 -0.000088493 -0.000085040 9 1 -0.000013211 -0.000033970 -0.000169715 10 6 -0.000097905 0.000052176 0.000127138 11 6 -0.000168159 0.000081556 0.000232527 12 1 -0.000002257 -0.000014303 -0.000012032 13 1 -0.000005391 0.000009153 0.000020111 14 1 -0.000003348 0.000029378 0.000035868 15 16 0.000193714 -0.000016866 0.000132765 16 8 -0.000049043 0.000093858 0.000475262 17 8 0.000273507 0.000356097 -0.000109385 18 1 0.000050171 -0.000121745 0.000030916 19 1 -0.000008722 -0.000035955 -0.000016729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475262 RMS 0.000128231 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 = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110091881 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 10.88570 # 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 0.794009 -0.772057 1.226252 2 6 0 -0.531892 -0.448299 0.640931 3 6 0 -0.730822 0.816345 0.052985 4 6 0 0.357837 1.848029 0.065503 5 1 0 -1.412828 -2.378651 1.062744 6 1 0 0.901220 -1.841666 1.476063 7 6 0 -1.567529 -1.395630 0.622069 8 6 0 -1.962931 1.117707 -0.544329 9 1 0 0.383250 2.388079 1.035623 10 6 0 -2.991231 0.173580 -0.552960 11 6 0 -2.791795 -1.083452 0.029223 12 1 0 -2.118826 2.090159 -1.010059 13 1 0 -3.945097 0.412201 -1.019643 14 1 0 -3.591823 -1.822417 0.014092 15 16 0 2.072919 -0.290040 -0.003896 16 8 0 1.687775 1.335007 -0.104957 17 8 0 1.778217 -1.024139 -1.228945 18 1 0 0.255238 2.582341 -0.760612 19 1 0 0.974295 -0.213374 2.162742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485070 0.000000 3 C 2.494932 1.408751 0.000000 4 C 2.898695 2.529003 1.499902 0.000000 5 H 2.734595 2.163385 3.419466 4.689837 0.000000 6 H 1.103614 2.166270 3.428372 3.987329 2.411225 7 C 2.516097 1.403686 2.432441 3.812889 1.088328 8 C 3.782443 2.430038 1.402032 2.508232 3.887134 9 H 3.192416 3.006377 2.162656 1.110600 5.093952 10 C 4.288108 2.803651 2.426884 3.795067 3.408187 11 C 3.793130 2.425854 2.803106 4.302915 2.155749 12 H 4.655961 3.418757 2.163150 2.710963 4.976466 13 H 5.376397 3.892035 3.412540 4.664160 4.305529 14 H 4.669915 3.412375 3.892287 5.392089 2.481347 15 S 1.838808 2.688102 3.014679 2.741835 4.201244 16 O 2.647763 2.943374 2.478622 1.435612 4.976798 17 O 2.657105 3.027315 3.365413 3.455781 4.155637 18 H 3.935719 3.430550 2.180136 1.110048 5.542428 19 H 1.105280 2.153996 2.901520 3.004632 3.405404 6 7 8 9 10 6 H 0.000000 7 C 2.650090 0.000000 8 C 4.587290 2.798872 0.000000 9 H 4.284042 4.277033 3.100751 0.000000 10 C 4.830045 2.422817 1.396013 4.337594 0.000000 11 C 4.038142 1.395617 2.420966 4.810953 1.399587 12 H 5.546236 3.888251 1.089437 3.245606 2.154833 13 H 5.898750 3.408269 2.157000 5.182934 1.088390 14 H 4.724951 2.156281 3.407264 5.879881 2.160153 15 S 2.443502 3.855778 4.308352 3.332852 5.114884 16 O 3.634493 4.310678 3.683465 2.027725 4.841768 17 O 2.958808 3.841651 4.364904 4.326365 4.963782 18 H 4.999184 4.588958 2.666871 1.811238 4.047815 19 H 1.768672 3.198792 4.210380 2.896081 4.821843 11 12 13 14 15 11 C 0.000000 12 H 3.406582 0.000000 13 H 2.160372 2.480101 0.000000 14 H 1.089194 4.304283 2.487353 0.000000 15 S 4.929101 4.924270 6.143403 5.868373 0.000000 16 O 5.092493 3.984931 5.780784 6.152856 1.673119 17 O 4.740413 4.993367 5.904507 5.569535 1.458250 18 H 4.831799 2.437344 4.734915 5.899316 3.482407 19 H 4.415016 4.994029 5.892312 5.296711 2.430468 16 17 18 19 16 O 0.000000 17 O 2.614784 0.000000 18 H 2.009450 3.942778 0.000000 19 H 2.837075 3.578711 4.108414 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9504526 0.7968845 0.6657456 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7847426312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000420 -0.000204 -0.000434 Rot= 1.000000 0.000256 -0.000065 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770204621923E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-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=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029781 -0.000144324 -0.000120578 2 6 -0.000042682 -0.000076468 -0.000088746 3 6 0.000023435 -0.000062309 -0.000138457 4 6 0.000097052 -0.000009579 -0.000280045 5 1 -0.000008576 0.000009423 0.000010288 6 1 -0.000004273 -0.000000538 -0.000027414 7 6 -0.000094210 0.000041904 0.000073227 8 6 -0.000048833 -0.000074019 -0.000063633 9 1 -0.000005657 -0.000045923 -0.000177722 10 6 -0.000077976 0.000047426 0.000109171 11 6 -0.000133874 0.000067400 0.000191581 12 1 -0.000002450 -0.000011900 -0.000009012 13 1 -0.000003322 0.000008027 0.000017521 14 1 -0.000000708 0.000025266 0.000029228 15 16 0.000156598 -0.000019013 0.000108371 16 8 -0.000092924 0.000096695 0.000414963 17 8 0.000223321 0.000308400 -0.000082363 18 1 0.000052376 -0.000128283 0.000050108 19 1 -0.000007516 -0.000032186 -0.000016488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414963 RMS 0.000111542 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 = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.140508650 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 11.15142 # 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 0.792529 -0.779508 1.220169 2 6 0 -0.533004 -0.451114 0.636433 3 6 0 -0.730263 0.812205 0.045595 4 6 0 0.357295 1.845390 0.050459 5 1 0 -1.419354 -2.376463 1.069706 6 1 0 0.898274 -1.850984 1.462922 7 6 0 -1.572598 -1.394559 0.625987 8 6 0 -1.964398 1.115285 -0.547366 9 1 0 0.369267 2.404929 1.009952 10 6 0 -2.996348 0.175311 -0.547470 11 6 0 -2.798843 -1.080201 0.038698 12 1 0 -2.119099 2.086592 -1.015945 13 1 0 -3.951624 0.415913 -1.010231 14 1 0 -3.601859 -1.815997 0.030987 15 16 0 2.076149 -0.290048 -0.001097 16 8 0 1.691592 1.335382 -0.090040 17 8 0 1.786233 -1.013334 -1.233804 18 1 0 0.261930 2.562653 -0.791553 19 1 0 0.970953 -0.227415 2.161130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485136 0.000000 3 C 2.496412 1.408537 0.000000 4 C 2.906499 2.531784 1.500092 0.000000 5 H 2.732275 2.163403 3.419248 4.692482 0.000000 6 H 1.103708 2.165936 3.428341 3.993856 2.408765 7 C 2.514988 1.403907 2.432323 3.814838 1.088350 8 C 3.783526 2.429789 1.402337 2.506134 3.886425 9 H 3.219314 3.018376 2.162342 1.110790 5.105335 10 C 4.288568 2.803943 2.427448 3.793891 3.407891 11 C 3.792657 2.426327 2.803618 4.303537 2.155520 12 H 4.657500 3.418479 2.163283 2.707014 4.975786 13 H 5.376867 3.892326 3.413061 4.662108 4.305333 14 H 4.668951 3.412820 3.892778 5.392683 2.481207 15 S 1.838136 2.690737 3.015476 2.741754 4.209310 16 O 2.645320 2.944173 2.481430 1.435339 4.980039 17 O 2.657839 3.031953 3.361876 3.444343 4.176131 18 H 3.936826 3.428389 2.179296 1.110200 5.539482 19 H 1.105463 2.153284 2.906963 3.021263 3.394581 6 7 8 9 10 6 H 0.000000 7 C 2.648394 0.000000 8 C 4.586382 2.798139 0.000000 9 H 4.312519 4.284201 3.087785 0.000000 10 C 4.828626 2.422511 1.395877 4.327139 0.000000 11 C 4.036236 1.395495 2.420729 4.808990 1.399611 12 H 5.545613 3.887547 1.089466 3.224525 2.154537 13 H 5.897187 3.408047 2.156950 5.167923 1.088388 14 H 4.722590 2.156278 3.407079 5.877451 2.160223 15 S 2.442798 3.863487 4.312701 3.346427 5.123018 16 O 3.632350 4.315114 3.691050 2.025453 4.850958 17 O 2.960146 3.858226 4.366858 4.327443 4.975642 18 H 4.996776 4.586332 2.666653 1.811579 4.046647 19 H 1.768828 3.191950 4.213678 2.935383 4.820600 11 12 13 14 15 11 C 0.000000 12 H 3.406303 0.000000 13 H 2.160442 2.479789 0.000000 14 H 1.089169 4.304050 2.487547 0.000000 15 S 4.938773 4.927316 6.152299 5.879568 0.000000 16 O 5.100551 3.992866 5.791206 6.161693 1.672668 17 O 4.758851 4.990854 5.917410 5.592450 1.458342 18 H 4.829910 2.438500 4.733957 5.897288 3.471903 19 H 4.409459 4.999686 5.890940 5.288829 2.429117 16 17 18 19 16 O 0.000000 17 O 2.614119 0.000000 18 H 2.010534 3.912386 0.000000 19 H 2.833623 3.578817 4.123776 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9559538 0.7944911 0.6640148 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7073613899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000397 -0.000211 -0.000472 Rot= 1.000000 0.000265 -0.000064 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770774393466E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024183 -0.000122762 -0.000101120 2 6 -0.000035263 -0.000064963 -0.000073331 3 6 0.000023640 -0.000042649 -0.000113459 4 6 0.000109096 0.000001206 -0.000248871 5 1 -0.000006537 0.000008089 0.000008085 6 1 -0.000003469 0.000001960 -0.000024141 7 6 -0.000074768 0.000036871 0.000058320 8 6 -0.000042674 -0.000061870 -0.000046792 9 1 0.000001657 -0.000058998 -0.000186821 10 6 -0.000061870 0.000043013 0.000093724 11 6 -0.000106326 0.000055510 0.000158117 12 1 -0.000002452 -0.000009836 -0.000006665 13 1 -0.000001654 0.000007018 0.000015311 14 1 0.000001033 0.000021556 0.000023836 15 16 0.000126453 -0.000020318 0.000088165 16 8 -0.000132035 0.000101453 0.000362479 17 8 0.000181316 0.000269131 -0.000060885 18 1 0.000054574 -0.000135575 0.000070257 19 1 -0.000006540 -0.000028835 -0.000016209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362479 RMS 0.000098961 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 = 0.000000118 at pt 19 Maximum DWI gradient std dev = 0.177611204 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 11.41713 # 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 0.791131 -0.786910 1.214211 2 6 0 -0.534020 -0.453832 0.632075 3 6 0 -0.729703 0.808190 0.038463 4 6 0 0.356984 1.842595 0.034760 5 1 0 -1.425435 -2.374376 1.076235 6 1 0 0.895391 -1.860205 1.449881 7 6 0 -1.577356 -1.393524 0.629689 8 6 0 -1.965907 1.113043 -0.549989 9 1 0 0.355596 2.422542 0.982346 10 6 0 -3.001275 0.177080 -0.541944 11 6 0 -2.805481 -1.077062 0.047783 12 1 0 -2.119566 2.083314 -1.021118 13 1 0 -3.957938 0.419651 -1.000791 14 1 0 -3.611244 -1.809852 0.047045 15 16 0 2.079250 -0.290106 0.001710 16 8 0 1.695045 1.335674 -0.074859 17 8 0 1.793764 -1.002442 -1.238514 18 1 0 0.269344 2.541460 -0.823605 19 1 0 0.967749 -0.241457 2.159590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485210 0.000000 3 C 2.497932 1.408320 0.000000 4 C 2.914427 2.534610 1.500299 0.000000 5 H 2.729882 2.163421 3.419026 4.695161 0.000000 6 H 1.103799 2.165619 3.428318 4.000397 2.406287 7 C 2.513838 1.404130 2.432203 3.816816 1.088372 8 C 3.784639 2.429542 1.402645 2.503998 3.885718 9 H 3.247158 3.031110 2.162156 1.110973 5.117744 10 C 4.289022 2.804233 2.428006 3.792682 3.407595 11 C 3.792145 2.426799 2.804125 4.304156 2.155287 12 H 4.659081 3.418203 2.163416 2.702984 4.975108 13 H 5.377331 3.892614 3.413578 4.660010 4.305136 14 H 4.667933 3.413263 3.893263 5.393270 2.481064 15 S 1.837450 2.693203 3.016259 2.741478 4.216824 16 O 2.642750 2.944625 2.484046 1.435058 4.982659 17 O 2.658493 3.036224 3.358116 3.432171 4.195654 18 H 3.937386 3.425810 2.178413 1.110353 5.535984 19 H 1.105646 2.152606 2.912436 3.038291 3.383834 6 7 8 9 10 6 H 0.000000 7 C 2.646693 0.000000 8 C 4.585489 2.797408 0.000000 9 H 4.341876 4.292206 3.074446 0.000000 10 C 4.827205 2.422203 1.395736 4.316729 0.000000 11 C 4.034309 1.395369 2.420491 4.807603 1.399638 12 H 5.545010 3.886844 1.089494 3.202401 2.154239 13 H 5.895621 3.407820 2.156896 5.152765 1.088387 14 H 4.720196 2.156270 3.406890 5.875693 2.160293 15 S 2.442116 3.870744 4.317001 3.360221 5.130844 16 O 3.630141 4.318973 3.698363 2.023138 4.859623 17 O 2.961469 3.873962 4.368578 4.327940 4.986871 18 H 4.993529 4.583281 2.666757 1.811917 4.045563 19 H 1.768973 3.185187 4.216969 2.976159 4.819400 11 12 13 14 15 11 C 0.000000 12 H 3.406025 0.000000 13 H 2.160513 2.479476 0.000000 14 H 1.089144 4.303814 2.487738 0.000000 15 S 4.947931 4.930451 6.160877 5.890110 0.000000 16 O 5.107942 4.000703 5.801092 6.169757 1.672315 17 O 4.776315 4.988316 5.929666 5.614151 1.458451 18 H 4.827792 2.440450 4.733221 5.894991 3.460444 19 H 4.404001 5.005295 5.889607 5.281088 2.427807 16 17 18 19 16 O 0.000000 17 O 2.613546 0.000000 18 H 2.011756 3.880110 0.000000 19 H 2.830029 3.578897 4.139064 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9613792 0.7922496 0.6623810 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6370946434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000372 -0.000219 -0.000508 Rot= 1.000000 0.000275 -0.000063 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771266242004E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-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=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-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 -0.000019831 -0.000105531 -0.000085598 2 6 -0.000029047 -0.000055525 -0.000061135 3 6 0.000024520 -0.000025787 -0.000094061 4 6 0.000119640 0.000010723 -0.000222195 5 1 -0.000005041 0.000006962 0.000006437 6 1 -0.000002822 0.000003862 -0.000021460 7 6 -0.000060125 0.000032559 0.000047061 8 6 -0.000036919 -0.000052044 -0.000034132 9 1 0.000008636 -0.000072688 -0.000196056 10 6 -0.000049385 0.000039298 0.000080944 11 6 -0.000085135 0.000046057 0.000132046 12 1 -0.000002313 -0.000008144 -0.000004915 13 1 -0.000000403 0.000006157 0.000013480 14 1 0.000002035 0.000018393 0.000019645 15 16 0.000103075 -0.000020811 0.000072111 16 8 -0.000166001 0.000107225 0.000317569 17 8 0.000148406 0.000238114 -0.000044315 18 1 0.000056485 -0.000142798 0.000090516 19 1 -0.000005776 -0.000026022 -0.000015942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317569 RMS 0.000090314 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 = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.219368229 at pt 276 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 11.68284 # 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 0.789814 -0.794258 1.208378 2 6 0 -0.534948 -0.456461 0.627864 3 6 0 -0.729141 0.804295 0.031592 4 6 0 0.356923 1.839600 0.018483 5 1 0 -1.431122 -2.372386 1.082375 6 1 0 0.892579 -1.869322 1.436944 7 6 0 -1.581833 -1.392523 0.633200 8 6 0 -1.967436 1.110978 -0.552229 9 1 0 0.342329 2.440709 0.952880 10 6 0 -3.006008 0.178887 -0.536404 11 6 0 -2.811737 -1.074027 0.056498 12 1 0 -2.120180 2.080317 -1.025631 13 1 0 -3.964026 0.423414 -0.991365 14 1 0 -3.620031 -1.803963 0.062308 15 16 0 2.082229 -0.290202 0.004525 16 8 0 1.698099 1.335895 -0.059488 17 8 0 1.800842 -0.991453 -1.243079 18 1 0 0.277484 2.518772 -0.856522 19 1 0 0.964675 -0.255488 2.158117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485294 0.000000 3 C 2.499484 1.408104 0.000000 4 C 2.922405 2.537454 1.500522 0.000000 5 H 2.727439 2.163441 3.418804 4.697851 0.000000 6 H 1.103887 2.165322 3.428296 4.006877 2.403825 7 C 2.512660 1.404353 2.432082 3.818805 1.088395 8 C 3.785775 2.429302 1.402953 2.501849 3.885021 9 H 3.275749 3.044478 2.162099 1.111144 5.131061 10 C 4.289469 2.804519 2.428555 3.791461 3.407302 11 C 3.791605 2.427265 2.804624 4.304773 2.155054 12 H 4.660691 3.417930 2.163548 2.698918 4.974440 13 H 5.377787 3.892899 3.414087 4.657894 4.304939 14 H 4.666875 3.413701 3.893738 5.393852 2.480921 15 S 1.836755 2.695516 3.017028 2.740973 4.223847 16 O 2.640079 2.944740 2.486441 1.434765 4.984699 17 O 2.659080 3.040158 3.354148 3.419255 4.214297 18 H 3.937316 3.422785 2.177492 1.110504 5.531915 19 H 1.105827 2.151960 2.917921 3.055617 3.373176 6 7 8 9 10 6 H 0.000000 7 C 2.645005 0.000000 8 C 4.584613 2.796685 0.000000 9 H 4.371894 4.300960 3.060810 0.000000 10 C 4.825789 2.421896 1.395592 4.306410 0.000000 11 C 4.032378 1.395238 2.420255 4.806766 1.399667 12 H 5.544424 3.886149 1.089522 3.179361 2.153943 13 H 5.894059 3.407592 2.156839 5.137535 1.088385 14 H 4.717790 2.156259 3.406700 5.874578 2.160364 15 S 2.441456 3.877588 4.321234 3.374093 5.138366 16 O 3.627890 4.322272 3.705338 2.020795 4.867725 17 O 2.962789 3.888929 4.370058 4.327728 4.997489 18 H 4.989358 4.579798 2.667235 1.812246 4.044608 19 H 1.769109 3.178509 4.220247 3.018177 4.818241 11 12 13 14 15 11 C 0.000000 12 H 3.405750 0.000000 13 H 2.160582 2.479167 0.000000 14 H 1.089119 4.303579 2.487924 0.000000 15 S 4.956609 4.933642 6.169136 5.900049 0.000000 16 O 5.114665 4.008348 5.810394 6.177059 1.672079 17 O 4.792870 4.985726 5.941289 5.634720 1.458578 18 H 4.825462 2.443283 4.732770 5.892445 3.448020 19 H 4.398646 5.010845 5.888314 5.273492 2.426539 16 17 18 19 16 O 0.000000 17 O 2.613043 0.000000 18 H 2.013109 3.846001 0.000000 19 H 2.826338 3.578961 4.154131 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9667345 0.7901525 0.6608434 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5739328807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000347 -0.000228 -0.000541 Rot= 1.000000 0.000283 -0.000063 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771697889973E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-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=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-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 -0.000016602 -0.000092641 -0.000073995 2 6 -0.000024142 -0.000048327 -0.000051963 3 6 0.000025635 -0.000011794 -0.000079972 4 6 0.000128127 0.000018582 -0.000200731 5 1 -0.000004006 0.000006060 0.000005260 6 1 -0.000002338 0.000005278 -0.000019429 7 6 -0.000049568 0.000029128 0.000039000 8 6 -0.000031837 -0.000044283 -0.000024856 9 1 0.000015138 -0.000086281 -0.000204413 10 6 -0.000040349 0.000036320 0.000071093 11 6 -0.000069773 0.000039147 0.000112670 12 1 -0.000002102 -0.000006813 -0.000003648 13 1 0.000000456 0.000005477 0.000012047 14 1 0.000002493 0.000015852 0.000016544 15 16 0.000085933 -0.000020616 0.000060205 16 8 -0.000194290 0.000113009 0.000280032 17 8 0.000124602 0.000214831 -0.000031888 18 1 0.000057845 -0.000149093 0.000109824 19 1 -0.000005221 -0.000023836 -0.000015780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280032 RMS 0.000085016 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 = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.261865031 at pt 273 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 11.94856 # 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 0.788568 -0.801560 1.202644 2 6 0 -0.535807 -0.459019 0.623787 3 6 0 -0.728586 0.800508 0.024972 4 6 0 0.357114 1.836362 0.001729 5 1 0 -1.436484 -2.370483 1.088176 6 1 0 0.889837 -1.878348 1.424063 7 6 0 -1.586072 -1.391549 0.636548 8 6 0 -1.968972 1.109087 -0.554118 9 1 0 0.329554 2.459178 0.921693 10 6 0 -3.010562 0.180745 -0.530856 11 6 0 -2.817661 -1.071068 0.064883 12 1 0 -2.120903 2.077593 -1.029544 13 1 0 -3.969898 0.427218 -0.981969 14 1 0 -3.628305 -1.798284 0.076862 15 16 0 2.085107 -0.290319 0.007355 16 8 0 1.700717 1.336056 -0.044027 17 8 0 1.807568 -0.980374 -1.247500 18 1 0 0.286321 2.494648 -0.890006 19 1 0 0.961708 -0.269533 2.156699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485389 0.000000 3 C 2.501058 1.407889 0.000000 4 C 2.930356 2.540283 1.500760 0.000000 5 H 2.724973 2.163463 3.418583 4.700522 0.000000 6 H 1.103972 2.165040 3.428268 4.013216 2.401414 7 C 2.511467 1.404575 2.431959 3.820783 1.088419 8 C 3.786927 2.429070 1.403255 2.499715 3.884339 9 H 3.304851 3.058344 2.162164 1.111302 5.145118 10 C 4.289911 2.804801 2.429088 3.790246 3.407015 11 C 3.791045 2.427723 2.805107 4.305385 2.154822 12 H 4.662318 3.417665 2.163676 2.694863 4.973786 13 H 5.378236 3.893180 3.414583 4.655791 4.304743 14 H 4.665791 3.414132 3.894198 5.394429 2.480775 15 S 1.836054 2.697710 3.017795 2.740212 4.230468 16 O 2.637348 2.944538 2.488591 1.434458 4.986215 17 O 2.659613 3.043836 3.350046 3.405641 4.232217 18 H 3.936550 3.419300 2.176541 1.110650 5.527274 19 H 1.106007 2.151343 2.923413 3.073146 3.362597 6 7 8 9 10 6 H 0.000000 7 C 2.643346 0.000000 8 C 4.583750 2.795976 0.000000 9 H 4.402321 4.310340 3.046964 0.000000 10 C 4.824385 2.421593 1.395447 4.296223 0.000000 11 C 4.030461 1.395106 2.420024 4.806426 1.399697 12 H 5.543845 3.885467 1.089548 3.155578 2.153652 13 H 5.892508 3.407365 2.156781 5.122312 1.088383 14 H 4.715397 2.156246 3.406512 5.874042 2.160435 15 S 2.440813 3.884089 4.325407 3.387878 5.145621 16 O 3.625632 4.325042 3.711917 2.018442 4.875233 17 O 2.964091 3.903268 4.371371 4.326712 5.007610 18 H 4.984199 4.575888 2.668135 1.812562 4.043832 19 H 1.769240 3.171902 4.223507 3.061164 4.817119 11 12 13 14 15 11 C 0.000000 12 H 3.405483 0.000000 13 H 2.160650 2.478868 0.000000 14 H 1.089095 4.303349 2.488105 0.000000 15 S 4.964878 4.936870 6.177111 5.909472 0.000000 16 O 5.120728 4.015706 5.819072 6.183621 1.671972 17 O 4.808672 4.983126 5.952389 5.654346 1.458720 18 H 4.822951 2.447066 4.732666 5.889685 3.434666 19 H 4.393380 5.016337 5.887057 5.266025 2.425312 16 17 18 19 16 O 0.000000 17 O 2.612587 0.000000 18 H 2.014580 3.810219 0.000000 19 H 2.822631 3.579015 4.168844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9720356 0.7881820 0.6593924 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5173128737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000322 -0.000240 -0.000569 Rot= 1.000000 0.000290 -0.000062 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772085797924E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-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 -0.000014327 -0.000083814 -0.000066015 2 6 -0.000020449 -0.000043136 -0.000045573 3 6 0.000026742 -0.000000740 -0.000070569 4 6 0.000134276 0.000024472 -0.000185007 5 1 -0.000003340 0.000005366 0.000004449 6 1 -0.000002008 0.000006339 -0.000018042 7 6 -0.000042507 0.000026522 0.000033430 8 6 -0.000027813 -0.000038315 -0.000018120 9 1 0.000021021 -0.000099078 -0.000211119 10 6 -0.000034345 0.000034347 0.000064207 11 6 -0.000059256 0.000034457 0.000099171 12 1 -0.000001883 -0.000005791 -0.000002742 13 1 0.000000988 0.000004993 0.000011030 14 1 0.000002589 0.000013923 0.000014374 15 16 0.000074236 -0.000019886 0.000052359 16 8 -0.000216665 0.000117975 0.000249587 17 8 0.000109109 0.000198506 -0.000022822 18 1 0.000058495 -0.000153830 0.000127204 19 1 -0.000004866 -0.000022310 -0.000015802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249587 RMS 0.000082210 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 = 0.000000163 at pt 27 Maximum DWI gradient std dev = 0.300460135 at pt 359 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 12.21427 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001397 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 0.625300 -0.610841 1.580037 2 6 0 -0.531258 -0.326021 0.904061 3 6 0 -0.805926 1.011845 0.374703 4 6 0 0.070828 2.040160 0.556399 5 1 0 -1.256453 -2.385516 0.957968 6 1 0 0.860308 -1.616541 1.904245 7 6 0 -1.470062 -1.393643 0.560528 8 6 0 -1.979994 1.183223 -0.479202 9 1 0 0.847653 2.051258 1.313098 10 6 0 -2.820264 0.158509 -0.748042 11 6 0 -2.556619 -1.162923 -0.211462 12 1 0 -2.154010 2.181295 -0.882460 13 1 0 -3.702963 0.286532 -1.370905 14 1 0 -3.260934 -1.957574 -0.457856 15 16 0 2.028580 -0.271043 -0.276257 16 8 0 1.741655 1.136369 -0.436784 17 8 0 1.777243 -1.375446 -1.139791 18 1 0 -0.006750 2.972558 0.010945 19 1 0 1.205173 0.141011 2.102418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369559 0.000000 3 C 2.476761 1.464769 0.000000 4 C 2.895354 2.466209 1.363503 0.000000 5 H 2.660345 2.184110 3.476383 4.637838 0.000000 6 H 1.082485 2.145289 3.467599 3.976358 2.442834 7 C 2.458193 1.462594 2.502394 3.763689 1.089679 8 C 3.774478 2.508001 1.461835 2.452077 3.914699 9 H 2.684673 2.778518 2.166861 1.084515 4.923245 10 C 4.228919 2.864220 2.458922 3.687897 3.439192 11 C 3.693084 2.459041 2.852741 4.213410 2.133713 12 H 4.645909 3.480174 2.182981 2.653326 5.004853 13 H 5.314808 3.951000 3.459198 4.585979 4.306843 14 H 4.590153 3.459467 3.941785 5.302002 2.491111 15 S 2.351698 2.819387 3.178675 3.141300 4.097042 16 O 2.892500 3.017048 2.676599 2.143575 4.830907 17 O 3.051075 3.256962 3.829571 4.177951 3.824153 18 H 3.962610 3.457367 2.148347 1.083008 5.582792 19 H 1.083705 2.160873 2.790675 2.698829 3.708465 6 7 8 9 10 6 H 0.000000 7 C 2.699237 0.000000 8 C 4.646162 2.825121 0.000000 9 H 3.715154 4.219657 3.458528 0.000000 10 C 4.871554 2.438150 1.352171 4.613503 0.000000 11 C 4.044425 1.352704 2.430758 4.923852 1.450383 12 H 5.592441 3.915377 1.090434 3.721205 2.133922 13 H 5.930576 3.396950 2.137243 5.570119 1.087891 14 H 4.762400 2.135966 3.392030 6.007287 2.180873 15 S 2.815993 3.768412 4.269045 3.051839 4.890642 16 O 3.719638 4.208409 3.722186 2.167568 4.675916 17 O 3.188268 3.665570 4.593473 4.315449 4.862464 18 H 5.039465 4.637567 2.708441 1.809531 4.051023 19 H 1.801997 3.448111 4.230397 2.097592 4.932501 11 12 13 14 15 11 C 0.000000 12 H 3.434549 0.000000 13 H 2.181589 2.495588 0.000000 14 H 1.090064 4.305323 2.462734 0.000000 15 S 4.671584 4.886257 5.861716 5.554846 0.000000 16 O 4.879823 4.057919 5.589156 5.882076 1.445304 17 O 4.437265 5.307672 5.731338 5.117336 1.424277 18 H 4.863486 2.456622 4.773492 5.925849 3.840052 19 H 4.604929 4.935217 6.014561 5.559242 2.550664 16 17 18 19 16 O 0.000000 17 O 2.608582 0.000000 18 H 2.574678 4.838590 0.000000 19 H 2.779586 3.624752 3.722993 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6486791 0.8073898 0.6867709 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6968487732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= 0.012931 0.005897 0.008277 Rot= 0.999984 -0.005551 -0.000730 0.000335 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553588529215E-02 A.U. after 18 cycles NFock= 17 Conv=0.80D-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=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=1.99D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=4.32D-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 -0.000619370 0.000092663 0.001218732 2 6 -0.000357780 0.000119403 0.000077643 3 6 -0.000469786 -0.000018635 0.000174149 4 6 -0.000867963 0.000845453 0.000971943 5 1 0.000001814 -0.000007981 -0.000009726 6 1 -0.000089060 0.000012134 0.000134783 7 6 0.000063289 -0.000032173 0.000015063 8 6 -0.000114250 0.000090754 0.000047811 9 1 -0.000146948 0.000058381 -0.000108698 10 6 -0.000066358 -0.000146516 -0.000078914 11 6 -0.000050279 -0.000013176 -0.000112013 12 1 -0.000019947 -0.000000686 -0.000010254 13 1 0.000004767 -0.000016430 -0.000018425 14 1 0.000004585 -0.000004787 -0.000012701 15 16 0.001143995 -0.000573733 -0.001537105 16 8 0.001662198 -0.000079708 -0.000839089 17 8 0.000206507 -0.000367252 -0.000122489 18 1 -0.000213152 0.000095647 0.000213131 19 1 -0.000072261 -0.000053358 -0.000003843 ------------------------------------------------------------------- Cartesian Forces: Max 0.001662198 RMS 0.000470261 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 = 0.000002572 at pt 19 Maximum DWI gradient std dev = 0.076389284 at pt 19 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 0.26568 # 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 0.613974 -0.609615 1.593974 2 6 0 -0.532286 -0.325715 0.907234 3 6 0 -0.808551 1.015350 0.377318 4 6 0 0.055035 2.048600 0.567986 5 1 0 -1.256207 -2.386342 0.956784 6 1 0 0.850409 -1.614303 1.919568 7 6 0 -1.470722 -1.394415 0.559799 8 6 0 -1.983039 1.183567 -0.479337 9 1 0 0.847744 2.052760 1.307438 10 6 0 -2.820697 0.158251 -0.749201 11 6 0 -2.556277 -1.164165 -0.212134 12 1 0 -2.157289 2.181441 -0.883101 13 1 0 -3.702681 0.284327 -1.373587 14 1 0 -3.260272 -1.958638 -0.459802 15 16 0 2.033711 -0.272275 -0.283521 16 8 0 1.757740 1.132524 -0.444130 17 8 0 1.779192 -1.378826 -1.140995 18 1 0 -0.031687 2.986537 0.033905 19 1 0 1.204585 0.143510 2.101612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366062 0.000000 3 C 2.478778 1.468192 0.000000 4 C 2.903648 2.469292 1.360052 0.000000 5 H 2.657131 2.184651 3.479609 4.641037 0.000000 6 H 1.082271 2.144091 3.470700 3.984501 2.441481 7 C 2.455888 1.464067 2.505740 3.765947 1.089740 8 C 3.776056 2.511015 1.463413 2.449269 3.915990 9 H 2.687935 2.778811 2.164408 1.084064 4.924957 10 C 4.228127 2.866151 2.460161 3.684866 3.439908 11 C 3.690534 2.460187 2.855220 4.213003 2.133135 12 H 4.648203 3.483068 2.183465 2.649091 5.006172 13 H 5.314044 3.952935 3.460643 4.582881 4.306777 14 H 4.587771 3.460799 3.944148 5.301468 2.491168 15 S 2.377907 2.829327 3.189536 3.166494 4.102584 16 O 2.914982 3.032633 2.697102 2.182379 4.840336 17 O 3.070745 3.263007 3.838459 4.200069 3.824841 18 H 3.972783 3.461837 2.146399 1.082816 5.587395 19 H 1.083382 2.159499 2.790343 2.702377 3.710294 6 7 8 9 10 6 H 0.000000 7 C 2.699069 0.000000 8 C 4.648790 2.826352 0.000000 9 H 3.717804 4.221051 3.458526 0.000000 10 C 4.872504 2.438583 1.351210 4.612634 0.000000 11 C 4.043796 1.351786 2.431428 4.923928 1.451600 12 H 5.595433 3.916641 1.090477 3.720920 2.133386 13 H 5.931298 3.396733 2.136699 5.569706 1.087956 14 H 4.762107 2.135514 3.391925 6.007516 2.181329 15 S 2.838106 3.775107 4.276927 3.056707 4.895660 16 O 3.735690 4.220932 3.741294 2.177824 4.690881 17 O 3.207044 3.668090 4.599786 4.317199 4.865705 18 H 5.049906 4.641134 2.705900 1.807547 4.048584 19 H 1.802356 3.449590 4.231308 2.098400 4.932570 11 12 13 14 15 11 C 0.000000 12 H 3.435472 0.000000 13 H 2.182050 2.495567 0.000000 14 H 1.090016 4.305346 2.462036 0.000000 15 S 4.676382 4.893332 5.865513 5.558880 0.000000 16 O 4.892785 4.076810 5.603528 5.893723 1.440630 17 O 4.439048 5.313934 5.733333 5.118241 1.422848 18 H 4.864403 2.450972 4.770657 5.926404 3.871238 19 H 4.605162 4.935977 6.014823 5.560109 2.559138 16 17 18 19 16 O 0.000000 17 O 2.606331 0.000000 18 H 2.620674 4.869914 0.000000 19 H 2.786563 3.627972 3.726471 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6395471 0.8037650 0.6844573 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3042561435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000392 0.000183 0.000272 Rot= 1.000000 -0.000031 0.000032 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585327968264E-02 A.U. after 15 cycles NFock= 14 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=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.24D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.16D-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 -0.001198169 0.000187405 0.001786146 2 6 -0.000347866 0.000140006 0.000272363 3 6 -0.000533889 0.000216205 0.000316512 4 6 -0.001668062 0.001155646 0.001450992 5 1 0.000003548 -0.000008995 -0.000014366 6 1 -0.000126295 0.000025334 0.000192124 7 6 -0.000001468 -0.000062073 -0.000033758 8 6 -0.000307169 0.000087321 0.000049299 9 1 -0.000112474 0.000059332 -0.000098427 10 6 -0.000084210 -0.000131655 -0.000138751 11 6 -0.000010777 -0.000095506 -0.000142222 12 1 -0.000035939 0.000000248 -0.000007842 13 1 0.000005717 -0.000024929 -0.000028927 14 1 0.000008884 -0.000011016 -0.000022870 15 16 0.001774428 -0.000644594 -0.002449272 16 8 0.002654906 -0.000391127 -0.001231598 17 8 0.000331199 -0.000593887 -0.000203037 18 1 -0.000288821 0.000114960 0.000299167 19 1 -0.000063543 -0.000022675 0.000004467 ------------------------------------------------------------------- Cartesian Forces: Max 0.002654906 RMS 0.000734758 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 = 0.000001787 at pt 14 Maximum DWI gradient std dev = 0.039620154 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 0.53133 # 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 0.602802 -0.607946 1.607800 2 6 0 -0.533719 -0.325120 0.910376 3 6 0 -0.811614 1.018681 0.380093 4 6 0 0.039728 2.056728 0.579471 5 1 0 -1.255812 -2.387014 0.955529 6 1 0 0.839751 -1.611533 1.935756 7 6 0 -1.471365 -1.395017 0.559139 8 6 0 -1.986297 1.183934 -0.479166 9 1 0 0.846622 2.055010 1.302900 10 6 0 -2.821240 0.157813 -0.750407 11 6 0 -2.555943 -1.165407 -0.213015 12 1 0 -2.160939 2.181593 -0.883390 13 1 0 -3.702349 0.282000 -1.376508 14 1 0 -3.259311 -1.959923 -0.462121 15 16 0 2.039040 -0.273712 -0.290959 16 8 0 1.773951 1.129135 -0.451254 17 8 0 1.781209 -1.382513 -1.142300 18 1 0 -0.056945 3.000206 0.057359 19 1 0 1.202977 0.146197 2.101899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363110 0.000000 3 C 2.480675 1.471131 0.000000 4 C 2.911185 2.472153 1.357231 0.000000 5 H 2.654240 2.185146 3.482413 4.643995 0.000000 6 H 1.082075 2.143054 3.473488 3.991953 2.440000 7 C 2.453842 1.465342 2.508639 3.768071 1.089792 8 C 3.777525 2.513575 1.464758 2.446888 3.917095 9 H 2.691421 2.779287 2.162243 1.083712 4.926710 10 C 4.227480 2.867782 2.461244 3.682335 3.440483 11 C 3.688333 2.461195 2.857395 4.212801 2.132641 12 H 4.650356 3.485549 2.183903 2.645465 5.007299 13 H 5.313419 3.954573 3.461892 4.580246 4.306689 14 H 4.585666 3.461962 3.946218 5.301138 2.491214 15 S 2.404117 2.839884 3.201066 3.191528 4.108020 16 O 2.937472 3.048645 2.718176 2.220440 4.849929 17 O 3.090573 3.269625 3.847875 4.222041 3.825363 18 H 3.982196 3.465940 2.144789 1.082634 5.591612 19 H 1.083086 2.158235 2.790057 2.705747 3.711734 6 7 8 9 10 6 H 0.000000 7 C 2.698742 0.000000 8 C 4.651132 2.827406 0.000000 9 H 3.720765 4.222432 3.458318 0.000000 10 C 4.873285 2.438924 1.350417 4.611793 0.000000 11 C 4.043140 1.351019 2.432023 4.924077 1.452613 12 H 5.598171 3.917721 1.090513 3.720391 2.132924 13 H 5.931883 3.396528 2.136245 5.569195 1.088016 14 H 4.761670 2.135145 3.391857 6.007801 2.181702 15 S 2.861175 3.781922 4.285265 3.063527 4.900982 16 O 3.752574 4.233711 3.760751 2.189575 4.706244 17 O 3.226953 3.670734 4.606571 4.320766 4.869159 18 H 5.059700 4.644389 2.703535 1.805879 4.046357 19 H 1.802540 3.450733 4.232052 2.099751 4.932556 11 12 13 14 15 11 C 0.000000 12 H 3.436253 0.000000 13 H 2.182418 2.495509 0.000000 14 H 1.089971 4.305350 2.461423 0.000000 15 S 4.681353 4.900951 5.869479 5.562835 0.000000 16 O 4.906084 4.096067 5.618149 5.905601 1.436645 17 O 4.440899 5.320752 5.735404 5.118875 1.421512 18 H 4.865226 2.445798 4.767975 5.926878 3.902950 19 H 4.605281 4.936671 6.014980 5.560752 2.569260 16 17 18 19 16 O 0.000000 17 O 2.604990 0.000000 18 H 2.666791 4.901654 0.000000 19 H 2.794776 3.632648 3.730002 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304212 0.8000401 0.6820660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9044072112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000425 0.000194 0.000307 Rot= 1.000000 -0.000033 0.000039 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627938047069E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-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=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.89D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001493953 0.000303569 0.002087275 2 6 -0.000400720 0.000183157 0.000373770 3 6 -0.000632163 0.000321383 0.000415892 4 6 -0.002031673 0.001286193 0.001705504 5 1 0.000005929 -0.000007844 -0.000017107 6 1 -0.000153223 0.000040155 0.000230006 7 6 -0.000033948 -0.000057277 -0.000050792 8 6 -0.000443641 0.000090096 0.000093530 9 1 -0.000110336 0.000065000 -0.000081738 10 6 -0.000110031 -0.000149295 -0.000177991 11 6 0.000008162 -0.000141259 -0.000188102 12 1 -0.000049186 0.000000994 -0.000002118 13 1 0.000006969 -0.000031095 -0.000037589 14 1 0.000014667 -0.000016818 -0.000032546 15 16 0.002191595 -0.000767566 -0.003007887 16 8 0.003223343 -0.000469960 -0.001407665 17 8 0.000412162 -0.000772488 -0.000268082 18 1 -0.000333043 0.000126406 0.000346701 19 1 -0.000070910 -0.000003350 0.000018937 ------------------------------------------------------------------- Cartesian Forces: Max 0.003223343 RMS 0.000888071 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 = 0.000001221 at pt 14 Maximum DWI gradient std dev = 0.022547251 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 0.79701 # 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 0.591779 -0.605707 1.621448 2 6 0 -0.535594 -0.324217 0.913531 3 6 0 -0.815164 1.021878 0.383066 4 6 0 0.024947 2.064458 0.590820 5 1 0 -1.255278 -2.387508 0.954247 6 1 0 0.828520 -1.608081 1.952641 7 6 0 -1.472011 -1.395442 0.558551 8 6 0 -1.989862 1.184335 -0.478625 9 1 0 0.844285 2.057813 1.299621 10 6 0 -2.821917 0.157189 -0.751667 11 6 0 -2.555594 -1.166681 -0.214150 12 1 0 -2.165115 2.181791 -0.883160 13 1 0 -3.701994 0.279529 -1.379676 14 1 0 -3.257989 -1.961479 -0.464907 15 16 0 2.044581 -0.275358 -0.298588 16 8 0 1.790337 1.126164 -0.458083 17 8 0 1.783313 -1.386510 -1.143728 18 1 0 -0.082105 3.013333 0.080983 19 1 0 1.200319 0.149302 2.103198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360644 0.000000 3 C 2.482360 1.473609 0.000000 4 C 2.917752 2.474696 1.354962 0.000000 5 H 2.651715 2.185583 3.484804 4.646618 0.000000 6 H 1.081892 2.142163 3.475910 3.998479 2.438547 7 C 2.452073 1.466428 2.511110 3.769991 1.089837 8 C 3.778814 2.515696 1.465885 2.444951 3.918010 9 H 2.694748 2.779784 2.160326 1.083401 4.928318 10 C 4.226939 2.869131 2.462187 3.680297 3.440928 11 C 3.686472 2.462075 2.859292 4.212770 2.132227 12 H 4.652276 3.487623 2.184283 2.642490 5.008229 13 H 5.312897 3.955932 3.462965 4.578091 4.306588 14 H 4.583854 3.462969 3.948021 5.300981 2.491255 15 S 2.430288 2.851127 3.213349 3.216319 4.113374 16 O 2.959792 3.065108 2.739899 2.257697 4.859665 17 O 3.110564 3.276906 3.857916 4.243783 3.825772 18 H 3.990565 3.469587 2.143485 1.082478 5.595356 19 H 1.082794 2.157063 2.789698 2.708618 3.712877 6 7 8 9 10 6 H 0.000000 7 C 2.698360 0.000000 8 C 4.653163 2.828277 0.000000 9 H 3.723636 4.223669 3.457964 0.000000 10 C 4.873926 2.439176 1.349777 4.610986 0.000000 11 C 4.042530 1.350389 2.432546 4.924230 1.453439 12 H 5.600602 3.918611 1.090541 3.719730 2.132532 13 H 5.932366 3.396332 2.135875 5.568625 1.088070 14 H 4.761196 2.134850 3.391826 6.008071 2.182005 15 S 2.884959 3.788891 4.294165 3.072241 4.906647 16 O 3.769985 4.246758 3.780703 2.202841 4.722075 17 O 3.247803 3.673550 4.613942 4.326094 4.872871 18 H 5.068512 4.647280 2.701469 1.804522 4.044433 19 H 1.802582 3.451597 4.232536 2.101168 4.932413 11 12 13 14 15 11 C 0.000000 12 H 3.436905 0.000000 13 H 2.182706 2.495421 0.000000 14 H 1.089927 4.305345 2.460906 0.000000 15 S 4.686491 4.909261 5.873651 5.566679 0.000000 16 O 4.919732 4.115900 5.633101 5.917701 1.433298 17 O 4.442809 5.328297 5.737592 5.119191 1.420276 18 H 4.865981 2.441304 4.765586 5.927310 3.934762 19 H 4.605301 4.937154 6.014985 5.561212 2.581025 16 17 18 19 16 O 0.000000 17 O 2.604552 0.000000 18 H 2.712570 4.933389 0.000000 19 H 2.804023 3.638836 3.733181 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6213617 0.7962068 0.6795919 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4984817038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 0.000045 -0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.676049332895E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-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=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.66D-08 Max=9.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.72D-09 Max=2.96D-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 -0.001622998 0.000415045 0.002183694 2 6 -0.000451785 0.000226274 0.000434802 3 6 -0.000711599 0.000375625 0.000483092 4 6 -0.002163364 0.001290877 0.001794533 5 1 0.000008165 -0.000005438 -0.000018124 6 1 -0.000167112 0.000053576 0.000247755 7 6 -0.000054657 -0.000038044 -0.000054705 8 6 -0.000546945 0.000091470 0.000148821 9 1 -0.000110102 0.000068479 -0.000058584 10 6 -0.000133755 -0.000166589 -0.000200737 11 6 0.000025788 -0.000170714 -0.000232694 12 1 -0.000060260 0.000002039 0.000005961 13 1 0.000007440 -0.000034829 -0.000042969 14 1 0.000020903 -0.000021739 -0.000041151 15 16 0.002422909 -0.000856462 -0.003293921 16 8 0.003500879 -0.000481561 -0.001437680 17 8 0.000460217 -0.000884360 -0.000314218 18 1 -0.000345205 0.000122609 0.000362559 19 1 -0.000078522 0.000013741 0.000033568 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500879 RMS 0.000959448 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 = 0.000000837 at pt 33 Maximum DWI gradient std dev = 0.015854940 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 1.06271 # 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 0.580911 -0.602888 1.634845 2 6 0 -0.537891 -0.323013 0.916749 3 6 0 -0.819201 1.024988 0.386251 4 6 0 0.010638 2.071777 0.602001 5 1 0 -1.254615 -2.387818 0.952971 6 1 0 0.816949 -1.603950 1.969926 7 6 0 -1.472666 -1.395696 0.558032 8 6 0 -1.993779 1.184779 -0.477711 9 1 0 0.840854 2.061007 1.297562 10 6 0 -2.822736 0.156404 -0.752975 11 6 0 -2.555195 -1.168004 -0.215552 12 1 0 -2.169892 2.182071 -0.882332 13 1 0 -3.701657 0.276921 -1.383037 14 1 0 -3.256264 -1.963314 -0.468205 15 16 0 2.050314 -0.277193 -0.306370 16 8 0 1.806924 1.123489 -0.464602 17 8 0 1.785510 -1.390757 -1.145283 18 1 0 -0.106798 3.025745 0.104398 19 1 0 1.196724 0.152911 2.105353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358569 0.000000 3 C 2.483803 1.475693 0.000000 4 C 2.923322 2.476887 1.353125 0.000000 5 H 2.649544 2.185961 3.486832 4.648874 0.000000 6 H 1.081720 2.141394 3.477977 4.004038 2.437216 7 C 2.450561 1.467355 2.513212 3.771670 1.089875 8 C 3.779904 2.517452 1.466832 2.443405 3.918757 9 H 2.697716 2.780200 2.158613 1.083135 4.929684 10 C 4.226467 2.870250 2.463012 3.678671 3.441267 11 C 3.684899 2.462850 2.860953 4.212846 2.131877 12 H 4.653933 3.489350 2.184608 2.640098 5.008987 13 H 5.312444 3.957063 3.463890 4.576354 4.306481 14 H 4.582302 3.463848 3.949597 5.300939 2.491294 15 S 2.456326 2.863027 3.226378 3.240845 4.118644 16 O 2.981805 3.081988 2.762279 2.294240 4.869477 17 O 3.130640 3.284850 3.868583 4.265245 3.826116 18 H 3.997773 3.472742 2.142426 1.082338 5.598591 19 H 1.082514 2.155962 2.789226 2.710888 3.713805 6 7 8 9 10 6 H 0.000000 7 C 2.697990 0.000000 8 C 4.654903 2.828988 0.000000 9 H 3.726199 4.224699 3.457530 0.000000 10 C 4.874458 2.439353 1.349258 4.610219 0.000000 11 C 4.041993 1.349868 2.433003 4.924345 1.454118 12 H 5.602726 3.919335 1.090562 3.719031 2.132198 13 H 5.932776 3.396144 2.135572 5.568032 1.088119 14 H 4.760744 2.134614 3.391821 6.008284 2.182257 15 S 2.909122 3.796001 4.303650 3.082624 4.912645 16 O 3.787597 4.260021 3.801219 2.217533 4.738371 17 O 3.269264 3.676549 4.621911 4.332960 4.876837 18 H 5.076177 4.649787 2.699760 1.803442 4.042837 19 H 1.802534 3.452250 4.232763 2.102380 4.932151 11 12 13 14 15 11 C 0.000000 12 H 3.437449 0.000000 13 H 2.182935 2.495317 0.000000 14 H 1.089886 4.305337 2.460477 0.000000 15 S 4.691748 4.918318 5.878046 5.570365 0.000000 16 O 4.933664 4.136442 5.648421 5.929944 1.430449 17 O 4.444743 5.336614 5.739919 5.119155 1.419127 18 H 4.866677 2.437576 4.763560 5.927708 3.966265 19 H 4.605248 4.937394 6.014847 5.561539 2.594226 16 17 18 19 16 O 0.000000 17 O 2.604845 0.000000 18 H 2.757657 4.964677 0.000000 19 H 2.814077 3.646397 3.735795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6124366 0.7922756 0.6770419 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0890003701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 0.000050 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.726050731691E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-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=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.93D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-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 -0.001640071 0.000510415 0.002146515 2 6 -0.000495799 0.000264250 0.000469434 3 6 -0.000771945 0.000397515 0.000525323 4 6 -0.002151027 0.001223130 0.001775883 5 1 0.000009985 -0.000002600 -0.000017833 6 1 -0.000170077 0.000064463 0.000249699 7 6 -0.000066789 -0.000013933 -0.000050713 8 6 -0.000623800 0.000092989 0.000204624 9 1 -0.000110597 0.000069241 -0.000034742 10 6 -0.000154428 -0.000179751 -0.000210268 11 6 0.000043971 -0.000188807 -0.000272735 12 1 -0.000069479 0.000003352 0.000015011 13 1 0.000007057 -0.000036708 -0.000045386 14 1 0.000027092 -0.000025601 -0.000048523 15 16 0.002518635 -0.000914377 -0.003380278 16 8 0.003583333 -0.000465312 -0.001380262 17 8 0.000484031 -0.000937662 -0.000346215 18 1 -0.000335411 0.000111311 0.000354973 19 1 -0.000084681 0.000028084 0.000045491 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583333 RMS 0.000975562 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= -0.0002760764 Current lowest Hessian eigenvalue = 0.0000120055 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000563 at pt 67 Maximum DWI gradient std dev = 0.012433366 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 1.32841 # 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 0.570211 -0.599495 1.647924 2 6 0 -0.540598 -0.321516 0.920071 3 6 0 -0.823729 1.028052 0.389659 4 6 0 -0.003248 2.078691 0.612976 5 1 0 -1.253831 -2.387946 0.951726 6 1 0 0.805260 -1.599158 1.987325 7 6 0 -1.473331 -1.395792 0.557582 8 6 0 -1.998088 1.185277 -0.476418 9 1 0 0.836428 2.064474 1.296664 10 6 0 -2.823705 0.155477 -0.754320 11 6 0 -2.554712 -1.169388 -0.217232 12 1 0 -2.175343 2.182463 -0.880841 13 1 0 -3.701380 0.274180 -1.386534 14 1 0 -3.254094 -1.965435 -0.472059 15 16 0 2.056225 -0.279210 -0.314260 16 8 0 1.823733 1.121007 -0.470805 17 8 0 1.787799 -1.395189 -1.146979 18 1 0 -0.130742 3.037340 0.127269 19 1 0 1.192293 0.157079 2.108224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356811 0.000000 3 C 2.484996 1.477442 0.000000 4 C 2.927909 2.478719 1.351629 0.000000 5 H 2.647711 2.186283 3.488545 4.650758 0.000000 6 H 1.081558 2.140732 3.479709 4.008627 2.436083 7 C 2.449285 1.468148 2.514995 3.773094 1.089908 8 C 3.780793 2.518906 1.467627 2.442203 3.919367 9 H 2.700183 2.780463 2.157070 1.082907 4.930741 10 C 4.226041 2.871182 2.463733 3.677394 3.441526 11 C 3.683575 2.463534 2.862405 4.212983 2.131581 12 H 4.655321 3.490787 2.184879 2.638229 5.009604 13 H 5.312036 3.958008 3.464688 4.574984 4.306376 14 H 4.580986 3.464615 3.950975 5.300968 2.491332 15 S 2.482133 2.875561 3.240150 3.265102 4.123828 16 O 3.003407 3.099269 2.785335 2.330150 4.879318 17 O 3.150735 3.293463 3.879875 4.286389 3.826440 18 H 4.003785 3.475404 2.141569 1.082208 5.601320 19 H 1.082251 2.154918 2.788620 2.712504 3.714587 6 7 8 9 10 6 H 0.000000 7 C 2.697684 0.000000 8 C 4.656379 2.829565 0.000000 9 H 3.728295 4.225479 3.457064 0.000000 10 C 4.874910 2.439473 1.348836 4.609488 0.000000 11 C 4.041557 1.349436 2.433404 4.924386 1.454678 12 H 5.604554 3.919922 1.090577 3.718362 2.131913 13 H 5.933138 3.395967 2.135325 5.567442 1.088163 14 H 4.760366 2.134425 3.391837 6.008405 2.182470 15 S 2.933338 3.803239 4.313754 3.094485 4.918976 16 O 3.805127 4.273463 3.822366 2.233573 4.755135 17 O 3.291025 3.679742 4.630486 4.341171 4.881057 18 H 5.082620 4.651921 2.698437 1.802601 4.041582 19 H 1.802437 3.452746 4.232742 2.103195 4.931775 11 12 13 14 15 11 C 0.000000 12 H 3.437908 0.000000 13 H 2.183118 2.495208 0.000000 14 H 1.089846 4.305331 2.460123 0.000000 15 S 4.697081 4.928186 5.882689 5.573845 0.000000 16 O 4.947827 4.157815 5.664146 5.942260 1.427994 17 O 4.446664 5.345739 5.742410 5.118729 1.418055 18 H 4.867327 2.434644 4.761944 5.928093 3.997159 19 H 4.605139 4.937375 6.014573 5.561770 2.608669 16 17 18 19 16 O 0.000000 17 O 2.605714 0.000000 18 H 2.801785 4.995180 0.000000 19 H 2.824759 3.655203 3.737715 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6036958 0.7882555 0.6744196 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6777699085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 0.000054 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775594900028E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-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=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.34D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-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 -0.001585818 0.000583365 0.002026304 2 6 -0.000529096 0.000293944 0.000486645 3 6 -0.000812895 0.000400296 0.000548153 4 6 -0.002055420 0.001118825 0.001688484 5 1 0.000011336 0.000000186 -0.000016689 6 1 -0.000164651 0.000072170 0.000240004 7 6 -0.000072951 0.000009566 -0.000042744 8 6 -0.000679312 0.000094730 0.000254736 9 1 -0.000109985 0.000067582 -0.000013057 10 6 -0.000171409 -0.000186941 -0.000209216 11 6 0.000062962 -0.000198859 -0.000305846 12 1 -0.000076953 0.000004760 0.000024000 13 1 0.000005938 -0.000037177 -0.000045323 14 1 0.000032886 -0.000028325 -0.000054534 15 16 0.002518772 -0.000945576 -0.003322695 16 8 0.003537411 -0.000442585 -0.001275172 17 8 0.000489706 -0.000942857 -0.000368490 18 1 -0.000312118 0.000097218 0.000331557 19 1 -0.000088404 0.000039679 0.000053883 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537411 RMS 0.000955414 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 = 0.000000367 at pt 33 Maximum DWI gradient std dev = 0.010541112 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 1.59412 # 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 0.559697 -0.595551 1.660627 2 6 0 -0.543704 -0.319737 0.923529 3 6 0 -0.828749 1.031105 0.393297 4 6 0 -0.016755 2.085225 0.623696 5 1 0 -1.252929 -2.387899 0.950528 6 1 0 0.793655 -1.593752 2.004573 7 6 0 -1.474007 -1.395739 0.557199 8 6 0 -2.002827 1.185840 -0.474742 9 1 0 0.831104 2.068131 1.296834 10 6 0 -2.824835 0.154427 -0.755683 11 6 0 -2.554116 -1.170844 -0.219199 12 1 0 -2.181533 2.182993 -0.878636 13 1 0 -3.701209 0.271313 -1.390104 14 1 0 -3.251442 -1.967845 -0.476506 15 16 0 2.062305 -0.281408 -0.322205 16 8 0 1.840781 1.118632 -0.476698 17 8 0 1.790177 -1.399741 -1.148836 18 1 0 -0.153748 3.048085 0.149309 19 1 0 1.187120 0.161829 2.111689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355315 0.000000 3 C 2.485944 1.478909 0.000000 4 C 2.931567 2.480205 1.350402 0.000000 5 H 2.646198 2.186555 3.489989 4.652287 0.000000 6 H 1.081406 2.140163 3.481132 4.012288 2.435197 7 C 2.448225 1.468823 2.516504 3.774270 1.089937 8 C 3.781493 2.520113 1.468296 2.441298 3.919866 9 H 2.702075 2.780533 2.155670 1.082716 4.931462 10 C 4.225645 2.871958 2.464361 3.676407 3.441724 11 C 3.682463 2.464136 2.863673 4.213152 2.131331 12 H 4.656448 3.491983 2.185105 2.636820 5.010110 13 H 5.311660 3.958797 3.465376 4.573933 4.306279 14 H 4.579881 3.465285 3.952176 5.301039 2.491370 15 S 2.507617 2.888703 3.254662 3.289099 4.128914 16 O 3.024526 3.116939 2.809082 2.365503 4.889149 17 O 3.170786 3.302742 3.891781 4.307187 3.826785 18 H 4.008637 3.477601 2.140880 1.082086 5.603577 19 H 1.082009 2.153923 2.787874 2.713465 3.715272 6 7 8 9 10 6 H 0.000000 7 C 2.697478 0.000000 8 C 4.657622 2.830037 0.000000 9 H 3.729836 4.225990 3.456600 0.000000 10 C 4.875306 2.439551 1.348494 4.608793 0.000000 11 C 4.041235 1.349076 2.433759 4.924330 1.455145 12 H 5.606107 3.920401 1.090587 3.717774 2.131674 13 H 5.933472 3.395803 2.135123 5.566871 1.088202 14 H 4.760095 2.134274 3.391868 6.008412 2.182653 15 S 2.957299 3.810589 4.324510 3.107649 4.925646 16 O 3.822330 4.287053 3.844196 2.250869 4.772367 17 O 3.312806 3.683133 4.639667 4.350547 4.885523 18 H 5.087851 4.653712 2.697497 1.801959 4.040664 19 H 1.802319 3.453123 4.232492 2.103502 4.931294 11 12 13 14 15 11 C 0.000000 12 H 3.438299 0.000000 13 H 2.183267 2.495102 0.000000 14 H 1.089808 4.305330 2.459833 0.000000 15 S 4.702451 4.938932 5.887614 5.577077 0.000000 16 O 4.962169 4.180123 5.680309 5.954584 1.425852 17 O 4.448539 5.355695 5.745080 5.117879 1.417054 18 H 4.867949 2.432482 4.760750 5.928483 4.027250 19 H 4.604987 4.937102 6.014175 5.561933 2.624167 16 17 18 19 16 O 0.000000 17 O 2.607016 0.000000 18 H 2.844788 5.024657 0.000000 19 H 2.835929 3.665134 3.738895 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5951770 0.7841552 0.6717268 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2661389134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 0.000056 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.823217012260E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-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=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.88D-08 Max=6.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-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 -0.001488560 0.000631721 0.001859239 2 6 -0.000550424 0.000314402 0.000491146 3 6 -0.000835543 0.000391866 0.000555610 4 6 -0.001915726 0.001001644 0.001559685 5 1 0.000012284 0.000002659 -0.000015129 6 1 -0.000153467 0.000076543 0.000222577 7 6 -0.000074778 0.000029832 -0.000033604 8 6 -0.000717047 0.000096306 0.000296327 9 1 -0.000107791 0.000064337 0.000004797 10 6 -0.000184656 -0.000188120 -0.000199804 11 6 0.000081759 -0.000202917 -0.000330638 12 1 -0.000082721 0.000006037 0.000032203 13 1 0.000004296 -0.000036599 -0.000043360 14 1 0.000038024 -0.000029908 -0.000059060 15 16 0.002454653 -0.000956152 -0.003164523 16 8 0.003409550 -0.000421894 -0.001148695 17 8 0.000481771 -0.000911445 -0.000384591 18 1 -0.000282040 0.000083223 0.000298929 19 1 -0.000089582 0.000048465 0.000058890 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409550 RMS 0.000912441 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 = 0.000000228 at pt 33 Maximum DWI gradient std dev = 0.009162466 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.85982 # 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 0.549390 -0.591096 1.672906 2 6 0 -0.547195 -0.317687 0.927143 3 6 0 -0.834258 1.034175 0.397163 4 6 0 -0.029929 2.091419 0.634107 5 1 0 -1.251909 -2.387686 0.949381 6 1 0 0.782307 -1.587794 2.021434 7 6 0 -1.474689 -1.395551 0.556880 8 6 0 -2.008023 1.186479 -0.472680 9 1 0 0.824979 2.071934 1.297946 10 6 0 -2.826135 0.153272 -0.757042 11 6 0 -2.553384 -1.172375 -0.221455 12 1 0 -2.188515 2.183677 -0.875682 13 1 0 -3.701183 0.268327 -1.393686 14 1 0 -3.248281 -1.970538 -0.481567 15 16 0 2.068547 -0.283791 -0.330143 16 8 0 1.858077 1.116291 -0.482290 17 8 0 1.792635 -1.404347 -1.150881 18 1 0 -0.175722 3.058000 0.170294 19 1 0 1.181295 0.167157 2.115644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354036 0.000000 3 C 2.486666 1.480140 0.000000 4 C 2.934382 2.481376 1.349390 0.000000 5 H 2.644977 2.186781 3.491204 4.653494 0.000000 6 H 1.081263 2.139677 3.482278 4.015098 2.434576 7 C 2.447357 1.469398 2.517783 3.775216 1.089962 8 C 3.782020 2.521119 1.468859 2.440646 3.920283 9 H 2.703382 2.780404 2.154396 1.082557 4.931853 10 C 4.225269 2.872603 2.464904 3.675660 3.441879 11 C 3.681534 2.464663 2.864776 4.213331 2.131120 12 H 4.657337 3.492983 2.185292 2.635805 5.010533 13 H 5.311305 3.959457 3.465966 4.573151 4.306194 14 H 4.578965 3.465869 3.953223 5.301133 2.491410 15 S 2.532682 2.902417 3.269906 3.312854 4.133883 16 O 3.045111 3.134985 2.833523 2.400372 4.898934 17 O 3.190738 3.312675 3.904279 4.327621 3.827181 18 H 4.012422 3.479379 2.140329 1.081969 5.605412 19 H 1.081789 2.152971 2.786997 2.713816 3.715894 6 7 8 9 10 6 H 0.000000 7 C 2.697388 0.000000 8 C 4.658663 2.830428 0.000000 9 H 3.730800 4.226240 3.456161 0.000000 10 C 4.875663 2.439601 1.348215 4.608131 0.000000 11 C 4.041034 1.348776 2.434076 4.924171 1.455537 12 H 5.607411 3.920798 1.090592 3.717296 2.131473 13 H 5.933794 3.395655 2.134957 5.566329 1.088238 14 H 4.759952 2.134153 3.391913 6.008302 2.182811 15 S 2.980731 3.818029 4.335947 3.121950 4.932664 16 O 3.839010 4.300762 3.866750 2.269314 4.790066 17 O 3.334367 3.686724 4.649445 4.360922 4.890227 18 H 5.091949 4.655199 2.696912 1.801479 4.040060 19 H 1.802199 3.453411 4.232043 2.103276 4.930721 11 12 13 14 15 11 C 0.000000 12 H 3.438637 0.000000 13 H 2.183390 2.495006 0.000000 14 H 1.089772 4.305337 2.459593 0.000000 15 S 4.707828 4.950615 5.892855 5.580027 0.000000 16 O 4.976647 4.203449 5.696934 5.966859 1.423964 17 O 4.450340 5.366489 5.747941 5.116580 1.416116 18 H 4.868554 2.431017 4.759956 5.928890 4.056445 19 H 4.604802 4.936598 6.013669 5.562048 2.640538 16 17 18 19 16 O 0.000000 17 O 2.608622 0.000000 18 H 2.886597 5.052966 0.000000 19 H 2.847482 3.676078 3.739365 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869089 0.7799840 0.6689641 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8551090995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 0.000058 -0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868065794901E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-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=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.21D-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 -0.001368109 0.000656295 0.001670631 2 6 -0.000559619 0.000325971 0.000485197 3 6 -0.000841623 0.000376942 0.000550666 4 6 -0.001757260 0.000886278 0.001408971 5 1 0.000012954 0.000004709 -0.000013513 6 1 -0.000138890 0.000077804 0.000200738 7 6 -0.000073191 0.000045947 -0.000025353 8 6 -0.000739699 0.000097166 0.000328463 9 1 -0.000104064 0.000060361 0.000018142 10 6 -0.000194511 -0.000184150 -0.000183960 11 6 0.000098924 -0.000202193 -0.000346418 12 1 -0.000086834 0.000006985 0.000039193 13 1 0.000002321 -0.000035272 -0.000040041 14 1 0.000042299 -0.000030403 -0.000061992 15 16 0.002349728 -0.000951645 -0.002940072 16 8 0.003232242 -0.000405885 -0.001017271 17 8 0.000463853 -0.000854214 -0.000396724 18 1 -0.000250020 0.000070778 0.000262274 19 1 -0.000088501 0.000054525 0.000061069 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232242 RMS 0.000856141 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 = 0.000000131 at pt 33 Maximum DWI gradient std dev = 0.008093684 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.12553 # 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 0.539312 -0.586181 1.684718 2 6 0 -0.551047 -0.315380 0.930913 3 6 0 -0.840245 1.037284 0.401249 4 6 0 -0.042815 2.097326 0.644156 5 1 0 -1.250762 -2.387318 0.948274 6 1 0 0.771352 -1.581365 2.037710 7 6 0 -1.475367 -1.395240 0.556613 8 6 0 -2.013699 1.187199 -0.470229 9 1 0 0.818150 2.075877 1.299843 10 6 0 -2.827619 0.152027 -0.758371 11 6 0 -2.552503 -1.173981 -0.223990 12 1 0 -2.196329 2.184522 -0.871958 13 1 0 -3.701345 0.265234 -1.397213 14 1 0 -3.244599 -1.973503 -0.487238 15 16 0 2.074947 -0.286365 -0.338006 16 8 0 1.875627 1.113919 -0.487596 17 8 0 1.795164 -1.408941 -1.153143 18 1 0 -0.196657 3.067144 0.190063 19 1 0 1.174902 0.173028 2.120000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352937 0.000000 3 C 2.487189 1.481175 0.000000 4 C 2.936469 2.482273 1.348549 0.000000 5 H 2.644014 2.186968 3.492228 4.654423 0.000000 6 H 1.081128 2.139266 3.483184 4.017167 2.434209 7 C 2.446657 1.469886 2.518867 3.775961 1.089984 8 C 3.782398 2.521962 1.469335 2.440199 3.920637 9 H 2.704150 2.780093 2.153234 1.082426 4.931947 10 C 4.224910 2.873140 2.465372 3.675106 3.442004 11 C 3.680760 2.465121 2.865737 4.213509 2.130943 12 H 4.658017 3.493824 2.185447 2.635114 5.010895 13 H 5.310968 3.960008 3.466472 4.572591 4.306124 14 H 4.578214 3.466374 3.954134 5.301238 2.491450 15 S 2.557239 2.916649 3.285862 3.336396 4.138702 16 O 3.065130 3.153381 2.858650 2.434825 4.908634 17 O 3.210537 3.323232 3.917337 4.347684 3.827641 18 H 4.015274 3.480793 2.139892 1.081858 5.606887 19 H 1.081593 2.152062 2.786011 2.713646 3.716471 6 7 8 9 10 6 H 0.000000 7 C 2.697414 0.000000 8 C 4.659530 2.830759 0.000000 9 H 3.731227 4.226259 3.455760 0.000000 10 C 4.875994 2.439632 1.347988 4.607502 0.000000 11 C 4.040948 1.348524 2.434361 4.923915 1.455867 12 H 5.608495 3.921135 1.090594 3.716936 2.131307 13 H 5.934109 3.395525 2.134822 5.565822 1.088270 14 H 4.759937 2.134056 3.391967 6.008084 2.182948 15 S 3.003399 3.825530 4.348091 3.137239 4.940045 16 O 3.855016 4.314558 3.890055 2.288789 4.808230 17 O 3.355512 3.690505 4.659801 4.372144 4.895160 18 H 5.095045 4.656429 2.696632 1.801127 4.039728 19 H 1.802088 3.453632 4.231431 2.102561 4.930075 11 12 13 14 15 11 C 0.000000 12 H 3.438934 0.000000 13 H 2.183491 2.494921 0.000000 14 H 1.089740 4.305352 2.459394 0.000000 15 S 4.713189 4.963284 5.898452 5.582676 0.000000 16 O 4.991223 4.227854 5.714043 5.979038 1.422287 17 O 4.452048 5.378109 5.751004 5.114819 1.415240 18 H 4.869147 2.430144 4.759515 5.929319 4.084736 19 H 4.604592 4.935901 6.013076 5.562129 2.657615 16 17 18 19 16 O 0.000000 17 O 2.610412 0.000000 18 H 2.927229 5.080048 0.000000 19 H 2.859344 3.687929 3.739216 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789140 0.7757511 0.6661317 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4454507425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 0.000058 -0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909710904943E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-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=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.79D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-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 -0.001238151 0.000660028 0.001477622 2 6 -0.000557168 0.000329624 0.000470076 3 6 -0.000833235 0.000358427 0.000535585 4 6 -0.001595971 0.000780836 0.001250307 5 1 0.000013480 0.000006321 -0.000012126 6 1 -0.000122845 0.000076469 0.000177092 7 6 -0.000068695 0.000057920 -0.000019504 8 6 -0.000749561 0.000096814 0.000351165 9 1 -0.000099150 0.000056317 0.000027009 10 6 -0.000201596 -0.000176177 -0.000163329 11 6 0.000113106 -0.000197563 -0.000353033 12 1 -0.000089374 0.000007472 0.000044748 13 1 0.000000165 -0.000033437 -0.000035828 14 1 0.000045562 -0.000029908 -0.000063269 15 16 0.002221019 -0.000936393 -0.002676548 16 8 0.003028255 -0.000394397 -0.000890400 17 8 0.000438964 -0.000780785 -0.000406006 18 1 -0.000219173 0.000060366 0.000225365 19 1 -0.000085632 0.000058068 0.000061074 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028255 RMS 0.000793193 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 = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007242472 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.39123 # 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 0.529483 -0.580865 1.696030 2 6 0 -0.555227 -0.312830 0.934822 3 6 0 -0.846687 1.040450 0.405535 4 6 0 -0.055462 2.103006 0.653789 5 1 0 -1.249466 -2.386808 0.947180 6 1 0 0.760892 -1.574551 2.053244 7 6 0 -1.476028 -1.394815 0.556378 8 6 0 -2.019868 1.188001 -0.467393 9 1 0 0.810711 2.079977 1.302352 10 6 0 -2.829304 0.150707 -0.759638 11 6 0 -2.551467 -1.175658 -0.226786 12 1 0 -2.205000 2.185528 -0.867465 13 1 0 -3.701739 0.262046 -1.400620 14 1 0 -3.240405 -1.976721 -0.493487 15 16 0 2.081500 -0.289139 -0.345724 16 8 0 1.893428 1.111464 -0.492629 17 8 0 1.797749 -1.413464 -1.155649 18 1 0 -0.216617 3.075607 0.208521 19 1 0 1.168022 0.179393 2.124686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351990 0.000000 3 C 2.487545 1.482046 0.000000 4 C 2.937956 2.482944 1.347848 0.000000 5 H 2.643269 2.187122 3.493094 4.655121 0.000000 6 H 1.081002 2.138920 3.483889 4.018623 2.434066 7 C 2.446098 1.470301 2.519789 3.776539 1.090003 8 C 3.782655 2.522672 1.469737 2.439913 3.920943 9 H 2.704468 2.779639 2.152177 1.082321 4.931799 10 C 4.224565 2.873584 2.465773 3.674704 3.442106 11 C 3.680116 2.465518 2.866572 4.213679 2.130795 12 H 4.658522 3.494536 2.185577 2.634680 5.011211 13 H 5.310647 3.960468 3.466905 4.572206 4.306069 14 H 4.577604 3.466811 3.954927 5.301347 2.491491 15 S 2.581205 2.931329 3.302496 3.359761 4.143326 16 O 3.084567 3.172088 2.884437 2.468927 4.918205 17 O 3.230139 3.334361 3.930907 4.367381 3.828160 18 H 4.017354 3.481907 2.139548 1.081752 5.608063 19 H 1.081420 2.151197 2.784951 2.713067 3.717009 6 7 8 9 10 6 H 0.000000 7 C 2.697540 0.000000 8 C 4.660250 2.831044 0.000000 9 H 3.731206 4.226090 3.455401 0.000000 10 C 4.876303 2.439650 1.347803 4.606907 0.000000 11 C 4.040962 1.348312 2.434620 4.923582 1.456149 12 H 5.609390 3.921427 1.090593 3.716686 2.131169 13 H 5.934420 3.395411 2.134712 5.565351 1.088300 14 H 4.760037 2.133977 3.392029 6.007777 2.183069 15 S 3.025118 3.833055 4.360959 3.153375 4.947806 16 O 3.870244 4.328404 3.914126 2.309167 4.826857 17 O 3.376095 3.694455 4.670708 4.384079 4.900314 18 H 5.097303 4.657445 2.696596 1.800874 4.039617 19 H 1.801993 3.453798 4.230698 2.101457 4.929377 11 12 13 14 15 11 C 0.000000 12 H 3.439198 0.000000 13 H 2.183576 2.494848 0.000000 14 H 1.089710 4.305374 2.459227 0.000000 15 S 4.718521 4.976974 5.904444 5.585019 0.000000 16 O 5.005866 4.253378 5.731654 5.991088 1.420789 17 O 4.453652 5.390528 5.754277 5.112603 1.414425 18 H 4.869730 2.429743 4.759363 5.929766 4.112182 19 H 4.604365 4.935060 6.012419 5.562183 2.675236 16 17 18 19 16 O 0.000000 17 O 2.612281 0.000000 18 H 2.966775 5.105917 0.000000 19 H 2.871464 3.700588 3.738578 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712110 0.7714665 0.6632294 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0377835844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 0.000058 -0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948004774961E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-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=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.38D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.79D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-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 -0.001107901 0.000647087 0.001291236 2 6 -0.000544140 0.000326659 0.000446821 3 6 -0.000812756 0.000338113 0.000512287 4 6 -0.001441389 0.000688747 0.001093558 5 1 0.000014009 0.000007520 -0.000011164 6 1 -0.000106751 0.000073198 0.000153531 7 6 -0.000061563 0.000066181 -0.000017009 8 6 -0.000748660 0.000094950 0.000364900 9 1 -0.000093480 0.000052588 0.000031939 10 6 -0.000206679 -0.000165363 -0.000139285 11 6 0.000123282 -0.000189719 -0.000350877 12 1 -0.000090453 0.000007431 0.000048801 13 1 -0.000002082 -0.000031286 -0.000031071 14 1 0.000047725 -0.000028567 -0.000062922 15 16 0.002080400 -0.000913590 -0.002395451 16 8 0.002813450 -0.000386226 -0.000772851 17 8 0.000409702 -0.000699098 -0.000412631 18 1 -0.000191211 0.000051914 0.000190676 19 1 -0.000081502 0.000059459 0.000059511 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813450 RMS 0.000728226 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 = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006572444 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.65694 # 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 0.519920 -0.575208 1.706819 2 6 0 -0.559690 -0.310056 0.938835 3 6 0 -0.853555 1.043682 0.409990 4 6 0 -0.067918 2.108521 0.662965 5 1 0 -1.247990 -2.386171 0.946052 6 1 0 0.750991 -1.567437 2.067925 7 6 0 -1.476648 -1.394288 0.556146 8 6 0 -2.026535 1.188883 -0.464180 9 1 0 0.802745 2.084271 1.305300 10 6 0 -2.831209 0.149328 -0.760804 11 6 0 -2.550283 -1.177396 -0.229810 12 1 0 -2.214535 2.186684 -0.862219 13 1 0 -3.702411 0.258776 -1.403831 14 1 0 -3.235726 -1.980164 -0.500251 15 16 0 2.088201 -0.292122 -0.353233 16 8 0 1.911478 1.108884 -0.497399 17 8 0 1.800377 -1.417862 -1.158426 18 1 0 -0.235716 3.083487 0.225633 19 1 0 1.160731 0.186191 2.129639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351171 0.000000 3 C 2.487771 1.482782 0.000000 4 C 2.938977 2.483438 1.347259 0.000000 5 H 2.642699 2.187249 3.493828 4.655638 0.000000 6 H 1.080884 2.138629 3.484431 4.019601 2.434102 7 C 2.445653 1.470653 2.520576 3.776983 1.090019 8 C 3.782815 2.523273 1.470081 2.439749 3.921211 9 H 2.704448 2.779088 2.151218 1.082237 4.931473 10 C 4.224237 2.873952 2.466118 3.674416 3.442193 11 C 3.679579 2.465860 2.867301 4.213839 2.130669 12 H 4.658888 3.495142 2.185688 2.634437 5.011492 13 H 5.310343 3.960852 3.467276 4.571952 4.306027 14 H 4.577110 3.467189 3.955619 5.301456 2.491531 15 S 2.604507 2.946368 3.319761 3.382986 4.147692 16 O 3.103413 3.191055 2.910845 2.502744 4.927596 17 O 3.249502 3.345991 3.944932 4.386727 3.828707 18 H 4.018823 3.482779 2.139279 1.081653 5.608998 19 H 1.081269 2.150377 2.783852 2.712206 3.717507 6 7 8 9 10 6 H 0.000000 7 C 2.697745 0.000000 8 C 4.660849 2.831292 0.000000 9 H 3.730851 4.225783 3.455084 0.000000 10 C 4.876591 2.439660 1.347650 4.606345 0.000000 11 C 4.041055 1.348133 2.434855 4.923194 1.456390 12 H 5.610126 3.921683 1.090589 3.716532 2.131054 13 H 5.934723 3.395313 2.134620 5.564913 1.088327 14 H 4.760230 2.133913 3.392095 6.007404 2.183176 15 S 3.045745 3.840558 4.374556 3.170233 4.955964 16 O 3.884624 4.342260 3.938966 2.330320 4.845948 17 O 3.396016 3.698541 4.682132 4.396607 4.905688 18 H 5.098894 4.658285 2.696739 1.800698 4.039670 19 H 1.801917 3.453919 4.229888 2.100095 4.928651 11 12 13 14 15 11 C 0.000000 12 H 3.439433 0.000000 13 H 2.183647 2.494784 0.000000 14 H 1.089682 4.305401 2.459086 0.000000 15 S 4.723820 4.991701 5.910874 5.587065 0.000000 16 O 5.020557 4.280039 5.749787 6.002994 1.419448 17 O 4.455154 5.403703 5.757779 5.109962 1.413672 18 H 4.870295 2.429692 4.759425 5.930222 4.138890 19 H 4.604127 4.934126 6.011724 5.562216 2.693257 16 17 18 19 16 O 0.000000 17 O 2.614143 0.000000 18 H 3.005374 5.130637 0.000000 19 H 2.883801 3.713960 3.737596 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638167 0.7671402 0.6602575 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6326499563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 0.000057 -0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982983402588E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-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 -0.000983280 0.000622101 0.001117967 2 6 -0.000522128 0.000318449 0.000416673 3 6 -0.000782709 0.000317075 0.000482498 4 6 -0.001298569 0.000610431 0.000945407 5 1 0.000014634 0.000008367 -0.000010745 6 1 -0.000091536 0.000068684 0.000131303 7 6 -0.000052005 0.000071269 -0.000018261 8 6 -0.000738827 0.000091535 0.000370405 9 1 -0.000087459 0.000049314 0.000033757 10 6 -0.000210557 -0.000152786 -0.000112964 11 6 0.000128897 -0.000179300 -0.000340869 12 1 -0.000090217 0.000006870 0.000051388 13 1 -0.000004384 -0.000028972 -0.000026023 14 1 0.000048762 -0.000026555 -0.000061088 15 16 0.001935889 -0.000885366 -0.002113231 16 8 0.002598656 -0.000379906 -0.000666366 17 8 0.000378237 -0.000615465 -0.000416343 18 1 -0.000166839 0.000045104 0.000159602 19 1 -0.000076565 0.000059152 0.000056890 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598656 RMS 0.000664355 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 = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006073191 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.92265 # 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 0.510636 -0.569266 1.717067 2 6 0 -0.564383 -0.307077 0.942901 3 6 0 -0.860812 1.046988 0.414571 4 6 0 -0.080232 2.113931 0.671651 5 1 0 -1.246289 -2.385423 0.944825 6 1 0 0.741685 -1.560096 2.081683 7 6 0 -1.477200 -1.393668 0.555880 8 6 0 -2.033698 1.189839 -0.460609 9 1 0 0.794327 2.088799 1.308524 10 6 0 -2.833359 0.147903 -0.761827 11 6 0 -2.548966 -1.179183 -0.233019 12 1 0 -2.224924 2.187970 -0.856261 13 1 0 -3.703416 0.255440 -1.406767 14 1 0 -3.230612 -1.983798 -0.507441 15 16 0 2.095043 -0.295319 -0.360472 16 8 0 1.929771 1.106144 -0.501910 17 8 0 1.803035 -1.422091 -1.161491 18 1 0 -0.254095 3.090888 0.241418 19 1 0 1.153094 0.193361 2.134806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350460 0.000000 3 C 2.487899 1.483406 0.000000 4 C 2.939654 2.483799 1.346761 0.000000 5 H 2.642265 2.187355 3.494453 4.656017 0.000000 6 H 1.080774 2.138387 3.484846 4.020226 2.434267 7 C 2.445298 1.470952 2.521250 3.777324 1.090034 8 C 3.782903 2.523783 1.470376 2.439669 3.921447 9 H 2.704201 2.778488 2.150351 1.082170 4.931030 10 C 4.223926 2.874257 2.466415 3.674212 3.442265 11 C 3.679130 2.466156 2.867939 4.213986 2.130562 12 H 4.659147 3.495660 2.185785 2.634332 5.011741 13 H 5.310057 3.961173 3.467595 4.571791 4.305997 14 H 4.576709 3.467515 3.956225 5.301560 2.491569 15 S 2.627083 2.961666 3.337598 3.406110 4.151727 16 O 3.121667 3.210215 2.937821 2.536334 4.936744 17 O 3.268593 3.358034 3.959344 4.405741 3.829224 18 H 4.019836 3.483464 2.139069 1.081561 5.609742 19 H 1.081138 2.149606 2.782752 2.711182 3.717959 6 7 8 9 10 6 H 0.000000 7 C 2.698004 0.000000 8 C 4.661346 2.831510 0.000000 9 H 3.730280 4.225386 3.454805 0.000000 10 C 4.876859 2.439665 1.347524 4.605815 0.000000 11 C 4.041204 1.347980 2.435070 4.922771 1.456597 12 H 5.610730 3.921908 1.090584 3.716450 2.130958 13 H 5.935013 3.395229 2.134544 5.564504 1.088352 14 H 4.760486 2.133860 3.392163 6.006988 2.183271 15 S 3.065186 3.847985 4.388875 3.187700 4.964542 16 O 3.898120 4.356080 3.964567 2.352130 4.865510 17 O 3.415214 3.702717 4.694032 4.409628 4.911289 18 H 5.099981 4.658982 2.697001 1.800579 4.039834 19 H 1.801858 3.454000 4.229041 2.098605 4.927916 11 12 13 14 15 11 C 0.000000 12 H 3.439644 0.000000 13 H 2.183708 2.494728 0.000000 14 H 1.089657 4.305430 2.458966 0.000000 15 S 4.729089 5.007459 5.917786 5.588842 0.000000 16 O 5.035287 4.307830 5.768471 6.014759 1.418245 17 O 4.456566 5.417579 5.761534 5.106947 1.412980 18 H 4.870835 2.429882 4.759632 5.930673 4.164987 19 H 4.603881 4.933149 6.011014 5.562227 2.711548 16 17 18 19 16 O 0.000000 17 O 2.615928 0.000000 18 H 3.043192 5.154310 0.000000 19 H 2.896320 3.727959 3.736410 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567472 0.7627821 0.6572167 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2305616889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 0.000055 -0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101479570790E-01 A.U. after 13 cycles NFock= 12 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=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.17D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-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 -0.000867722 0.000589474 0.000961070 2 6 -0.000493088 0.000306304 0.000381187 3 6 -0.000745588 0.000296015 0.000447911 4 6 -0.001169601 0.000544523 0.000809961 5 1 0.000015414 0.000008925 -0.000010903 6 1 -0.000077727 0.000063546 0.000111117 7 6 -0.000040325 0.000073741 -0.000023113 8 6 -0.000721731 0.000086733 0.000368610 9 1 -0.000081409 0.000046473 0.000033347 10 6 -0.000213899 -0.000139356 -0.000085348 11 6 0.000129857 -0.000166951 -0.000324339 12 1 -0.000088829 0.000005854 0.000052618 13 1 -0.000006720 -0.000026613 -0.000020874 14 1 0.000048719 -0.000024073 -0.000058014 15 16 0.001792662 -0.000853139 -0.001841956 16 8 0.002390966 -0.000374199 -0.000570923 17 8 0.000346351 -0.000534438 -0.000416664 18 1 -0.000146084 0.000039567 0.000132716 19 1 -0.000071248 0.000057614 0.000053597 ------------------------------------------------------------------- Cartesian Forces: Max 0.002390966 RMS 0.000603560 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 = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005743221 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 3.18836 # 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 0.501640 -0.563089 1.726765 2 6 0 -0.569249 -0.303911 0.946959 3 6 0 -0.868415 1.050367 0.419229 4 6 0 -0.092449 2.119286 0.679831 5 1 0 -1.244307 -2.384582 0.943416 6 1 0 0.732987 -1.552591 2.094485 7 6 0 -1.477651 -1.392967 0.555532 8 6 0 -2.041344 1.190859 -0.456705 9 1 0 0.785516 2.093596 1.311885 10 6 0 -2.835784 0.146448 -0.762661 11 6 0 -2.547543 -1.181003 -0.236363 12 1 0 -2.236141 2.189361 -0.849649 13 1 0 -3.704815 0.252055 -1.409340 14 1 0 -3.225130 -1.987583 -0.514946 15 16 0 2.102017 -0.298734 -0.367394 16 8 0 1.948300 1.103222 -0.506160 17 8 0 1.805712 -1.426117 -1.164854 18 1 0 -0.271904 3.097906 0.255934 19 1 0 1.145170 0.200851 2.140141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349842 0.000000 3 C 2.487959 1.483937 0.000000 4 C 2.940093 2.484066 1.346338 0.000000 5 H 2.641932 2.187443 3.494988 4.656295 0.000000 6 H 1.080673 2.138185 3.485163 4.020606 2.434515 7 C 2.445011 1.471208 2.521830 3.777587 1.090047 8 C 3.782940 2.524217 1.470632 2.439648 3.921655 9 H 2.703828 2.777877 2.149570 1.082116 4.930520 10 C 4.223634 2.874510 2.466672 3.674066 3.442326 11 C 3.678751 2.466412 2.868498 4.214120 2.130470 12 H 4.659328 3.496104 2.185871 2.634319 5.011963 13 H 5.309791 3.961442 3.467871 4.571693 4.305974 14 H 4.576381 3.467798 3.956757 5.301656 2.491603 15 S 2.648885 2.977114 3.355937 3.429167 4.155342 16 O 3.139327 3.229493 2.965303 2.569751 4.945582 17 O 3.287383 3.370391 3.974072 4.424451 3.829631 18 H 4.020522 3.484005 2.138904 1.081475 5.610336 19 H 1.081025 2.148884 2.781680 2.710092 3.718362 6 7 8 9 10 6 H 0.000000 7 C 2.698291 0.000000 8 C 4.661758 2.831701 0.000000 9 H 3.729598 4.224940 3.454559 0.000000 10 C 4.877104 2.439663 1.347419 4.605316 0.000000 11 C 4.041387 1.347848 2.435265 4.922332 1.456777 12 H 5.611226 3.922107 1.090578 3.716424 2.130876 13 H 5.935286 3.395155 2.134480 5.564118 1.088376 14 H 4.760781 2.133816 3.392231 6.006548 2.183356 15 S 3.083382 3.855277 4.403896 3.205682 4.973560 16 O 3.910713 4.369816 3.990912 2.374489 4.885557 17 O 3.433661 3.706926 4.706365 4.423056 4.917134 18 H 5.100705 4.659563 2.697332 1.800502 4.040064 19 H 1.801815 3.454046 4.228190 2.097104 4.927191 11 12 13 14 15 11 C 0.000000 12 H 3.439833 0.000000 13 H 2.183760 2.494677 0.000000 14 H 1.089634 4.305461 2.458865 0.000000 15 S 4.734340 5.024221 5.925227 5.590391 0.000000 16 O 5.050057 4.336730 5.787739 6.026402 1.417168 17 O 4.457915 5.432091 5.765583 5.103625 1.412350 18 H 4.871340 2.430225 4.759925 5.931104 4.190608 19 H 4.603632 4.932168 6.010308 5.562217 2.729995 16 17 18 19 16 O 0.000000 17 O 2.617588 0.000000 18 H 3.080399 5.177056 0.000000 19 H 2.908986 3.742504 3.735139 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500190 0.7584019 0.6541080 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8320331353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 0.000052 -0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104365404695E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-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=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-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 -0.000762911 0.000552893 0.000821583 2 6 -0.000459079 0.000291431 0.000342141 3 6 -0.000703738 0.000275369 0.000410165 4 6 -0.001054661 0.000488941 0.000689236 5 1 0.000016350 0.000009268 -0.000011587 6 1 -0.000065530 0.000058273 0.000093267 7 6 -0.000027050 0.000074104 -0.000030965 8 6 -0.000698901 0.000080881 0.000360678 9 1 -0.000075535 0.000043953 0.000031499 10 6 -0.000217126 -0.000125829 -0.000057358 11 6 0.000126533 -0.000153317 -0.000302910 12 1 -0.000086476 0.000004490 0.000052674 13 1 -0.000009083 -0.000024303 -0.000015758 14 1 0.000047694 -0.000021319 -0.000054000 15 16 0.001653950 -0.000817829 -0.001589767 16 8 0.002194672 -0.000368179 -0.000485655 17 8 0.000315390 -0.000459062 -0.000413192 18 1 -0.000128621 0.000034976 0.000110032 19 1 -0.000065878 0.000055259 0.000049917 ------------------------------------------------------------------- Cartesian Forces: Max 0.002194672 RMS 0.000546982 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005574189 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 3.45406 # 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 0.492937 -0.556712 1.735909 2 6 0 -0.574226 -0.300581 0.950941 3 6 0 -0.876320 1.053816 0.423908 4 6 0 -0.104608 2.124627 0.687500 5 1 0 -1.241982 -2.383668 0.941735 6 1 0 0.724896 -1.544964 2.106323 7 6 0 -1.477968 -1.392195 0.555054 8 6 0 -2.049455 1.191930 -0.452501 9 1 0 0.776362 2.098686 1.315274 10 6 0 -2.838517 0.144976 -0.763256 11 6 0 -2.546046 -1.182840 -0.239786 12 1 0 -2.248142 2.190830 -0.842457 13 1 0 -3.706674 0.248639 -1.411458 14 1 0 -3.219357 -1.991480 -0.522647 15 16 0 2.109110 -0.302364 -0.373961 16 8 0 1.967058 1.100101 -0.510137 17 8 0 1.808399 -1.429920 -1.168515 18 1 0 -0.289280 3.104626 0.269267 19 1 0 1.137007 0.208620 2.145601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349302 0.000000 3 C 2.487974 1.484391 0.000000 4 C 2.940375 2.484266 1.345978 0.000000 5 H 2.641671 2.187518 3.495447 4.656499 0.000000 6 H 1.080580 2.138016 3.485408 4.020825 2.434810 7 C 2.444774 1.471427 2.522331 3.777790 1.090060 8 C 3.782942 2.524587 1.470855 2.439663 3.921837 9 H 2.703406 2.777284 2.148870 1.082073 4.929984 10 C 4.223362 2.874719 2.466894 3.673958 3.442377 11 C 3.678427 2.466634 2.868990 4.214239 2.130390 12 H 4.659451 3.496484 2.185950 2.634367 5.012159 13 H 5.309544 3.961667 3.468110 4.571634 4.305957 14 H 4.576108 3.468042 3.957224 5.301741 2.491633 15 S 2.669880 2.992601 3.374702 3.452178 4.158450 16 O 3.156388 3.248813 2.993222 2.603035 4.954041 17 O 3.305845 3.382957 3.989043 4.442881 3.829832 18 H 4.020983 3.484438 2.138773 1.081397 5.610813 19 H 1.080928 2.148212 2.780659 2.709013 3.718715 6 7 8 9 10 6 H 0.000000 7 C 2.698589 0.000000 8 C 4.662102 2.831867 0.000000 9 H 3.728886 4.224475 3.454342 0.000000 10 C 4.877324 2.439658 1.347331 4.604847 0.000000 11 C 4.041586 1.347735 2.435443 4.921891 1.456934 12 H 5.611632 3.922280 1.090571 3.716439 2.130806 13 H 5.935538 3.395091 2.134426 5.563754 1.088398 14 H 4.761091 2.133780 3.392299 6.006095 2.183432 15 S 3.100308 3.862374 4.419587 3.224092 4.983039 16 O 3.922398 4.383421 4.017976 2.397301 4.906107 17 O 3.451344 3.711108 4.719089 4.436819 4.923246 18 H 5.101178 4.660048 2.697697 1.800456 4.040326 19 H 1.801787 3.454062 4.227360 2.095675 4.926488 11 12 13 14 15 11 C 0.000000 12 H 3.440001 0.000000 13 H 2.183806 2.494632 0.000000 14 H 1.089613 4.305492 2.458780 0.000000 15 S 4.739590 5.041939 5.933241 5.591760 0.000000 16 O 5.064880 4.366696 5.807633 6.037957 1.416204 17 O 4.459234 5.447170 5.769975 5.100080 1.411781 18 H 4.871805 2.430656 4.760260 5.931506 4.215875 19 H 4.603380 4.931215 6.009619 5.562184 2.748505 16 17 18 19 16 O 0.000000 17 O 2.619092 0.000000 18 H 3.117154 5.198998 0.000000 19 H 2.921758 3.757518 3.733869 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436484 0.7540089 0.6509334 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4375949028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000506 0.000252 0.000321 Rot= 1.000000 -0.000022 0.000049 -0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106980035164E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-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 -0.000669277 0.000515078 0.000699121 2 6 -0.000422178 0.000274812 0.000301382 3 6 -0.000659210 0.000255417 0.000370889 4 6 -0.000952814 0.000441574 0.000583619 5 1 0.000017391 0.000009483 -0.000012690 6 1 -0.000054968 0.000053194 0.000077791 7 6 -0.000012814 0.000072866 -0.000040919 8 6 -0.000671762 0.000074378 0.000347934 9 1 -0.000069963 0.000041636 0.000028835 10 6 -0.000220397 -0.000112813 -0.000029858 11 6 0.000119568 -0.000139011 -0.000278278 12 1 -0.000083352 0.000002911 0.000051763 13 1 -0.000011421 -0.000022110 -0.000010813 14 1 0.000045848 -0.000018476 -0.000049400 15 16 0.001521696 -0.000780139 -0.001361457 16 8 0.002011989 -0.000361328 -0.000409449 17 8 0.000286295 -0.000390962 -0.000405745 18 1 -0.000113957 0.000031074 0.000091227 19 1 -0.000060672 0.000052414 0.000046047 ------------------------------------------------------------------- Cartesian Forces: Max 0.002011989 RMS 0.000495154 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005555846 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 3.71977 # 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 0.484532 -0.550167 1.744498 2 6 0 -0.579258 -0.297108 0.954781 3 6 0 -0.884479 1.057329 0.428555 4 6 0 -0.116739 2.129982 0.694662 5 1 0 -1.239253 -2.382700 0.939690 6 1 0 0.717400 -1.537246 2.117212 7 6 0 -1.478117 -1.391364 0.554396 8 6 0 -2.058008 1.193040 -0.448035 9 1 0 0.766908 2.104077 1.318604 10 6 0 -2.841591 0.143499 -0.763566 11 6 0 -2.544509 -1.184677 -0.243233 12 1 0 -2.260874 2.192346 -0.834765 13 1 0 -3.709059 0.245208 -1.413033 14 1 0 -3.213377 -1.995450 -0.530424 15 16 0 2.116309 -0.306205 -0.380150 16 8 0 1.986037 1.096775 -0.513824 17 8 0 1.811090 -1.433487 -1.172462 18 1 0 -0.306346 3.111116 0.281516 19 1 0 1.128645 0.216636 2.151143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348830 0.000000 3 C 2.487960 1.484780 0.000000 4 C 2.940558 2.484421 1.345668 0.000000 5 H 2.641463 2.187582 3.495844 4.656648 0.000000 6 H 1.080494 2.137876 3.485599 4.020945 2.435127 7 C 2.444575 1.471615 2.522764 3.777949 1.090071 8 C 3.782920 2.524903 1.471053 2.439702 3.921996 9 H 2.702986 2.776728 2.148243 1.082038 4.929445 10 C 4.223109 2.874891 2.467088 3.673876 3.442418 11 C 3.678148 2.466826 2.869423 4.214342 2.130319 12 H 4.659531 3.496811 2.186024 2.634455 5.012329 13 H 5.309316 3.961856 3.468319 4.571599 4.305943 14 H 4.575877 3.468254 3.957633 5.301810 2.491659 15 S 2.690045 3.008024 3.393812 3.475159 4.160962 16 O 3.172846 3.268096 3.021506 2.636213 4.962050 17 O 3.323953 3.395628 4.004187 4.461052 3.829723 18 H 4.021293 3.484789 2.138668 1.081326 5.611196 19 H 1.080846 2.147591 2.779702 2.707990 3.719019 6 7 8 9 10 6 H 0.000000 7 C 2.698884 0.000000 8 C 4.662386 2.832010 0.000000 9 H 3.728197 4.224009 3.454150 0.000000 10 C 4.877520 2.439649 1.347256 4.604407 0.000000 11 C 4.041789 1.347636 2.435603 4.921455 1.457070 12 H 5.611964 3.922429 1.090563 3.716485 2.130745 13 H 5.935766 3.395033 2.134379 5.563409 1.088418 14 H 4.761401 2.133748 3.392364 6.005638 2.183502 15 S 3.115963 3.869217 4.435907 3.242854 4.992996 16 O 3.933173 4.396850 4.045726 2.420479 4.927179 17 O 3.468268 3.715198 4.732162 4.450852 4.929657 18 H 5.101481 4.660455 2.698070 1.800432 4.040596 19 H 1.801770 3.454051 4.226564 2.094375 4.925814 11 12 13 14 15 11 C 0.000000 12 H 3.440151 0.000000 13 H 2.183845 2.494590 0.000000 14 H 1.089594 4.305521 2.458708 0.000000 15 S 4.744859 5.060550 5.941870 5.593003 0.000000 16 O 5.079773 4.397674 5.828196 6.049466 1.415342 17 O 4.460562 5.462746 5.774767 5.096399 1.411270 18 H 4.872225 2.431132 4.760607 5.931871 4.240890 19 H 4.603127 4.930306 6.008955 5.562129 2.766999 16 17 18 19 16 O 0.000000 17 O 2.620427 0.000000 18 H 3.153594 5.220249 0.000000 19 H 2.934589 3.772928 3.732656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376515 0.7496116 0.6476954 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0477911432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 0.000045 -0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109348370745E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-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 -0.000586482 0.000477801 0.000592521 2 6 -0.000384202 0.000257300 0.000260617 3 6 -0.000613726 0.000236320 0.000331545 4 6 -0.000862598 0.000400562 0.000492367 5 1 0.000018453 0.000009647 -0.000014074 6 1 -0.000045930 0.000048490 0.000064544 7 6 0.000001603 0.000070492 -0.000051920 8 6 -0.000641604 0.000067637 0.000331806 9 1 -0.000064733 0.000039422 0.000025776 10 6 -0.000223584 -0.000100754 -0.000003679 11 6 0.000109838 -0.000124570 -0.000252086 12 1 -0.000079658 0.000001246 0.000050134 13 1 -0.000013667 -0.000020088 -0.000006148 14 1 0.000043362 -0.000015687 -0.000044527 15 16 0.001397047 -0.000740565 -0.001159052 16 8 0.001843633 -0.000353416 -0.000341243 17 8 0.000259605 -0.000330822 -0.000394498 18 1 -0.000101590 0.000027678 0.000075801 19 1 -0.000055767 0.000049308 0.000042118 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843633 RMS 0.000448184 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005667525 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 3.98548 # 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 0.476425 -0.543476 1.752532 2 6 0 -0.584294 -0.293510 0.958418 3 6 0 -0.892852 1.060897 0.433115 4 6 0 -0.128861 2.135368 0.701326 5 1 0 -1.236064 -2.381693 0.937195 6 1 0 0.710486 -1.529454 2.127177 7 6 0 -1.478070 -1.390482 0.553513 8 6 0 -2.066977 1.194176 -0.443342 9 1 0 0.757195 2.109766 1.321806 10 6 0 -2.845036 0.142026 -0.763548 11 6 0 -2.542971 -1.186500 -0.246656 12 1 0 -2.274280 2.193880 -0.826652 13 1 0 -3.712031 0.241778 -1.413983 14 1 0 -3.207274 -1.999456 -0.538170 15 16 0 2.123598 -0.310246 -0.385949 16 8 0 2.005226 1.093243 -0.517194 17 8 0 1.813783 -1.436815 -1.176677 18 1 0 -0.323196 3.117432 0.292782 19 1 0 1.120120 0.224875 2.156724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348415 0.000000 3 C 2.487929 1.485116 0.000000 4 C 2.940681 2.484545 1.345402 0.000000 5 H 2.641294 2.187639 3.496186 4.656756 0.000000 6 H 1.080416 2.137759 3.485751 4.021005 2.435452 7 C 2.444405 1.471778 2.523140 3.778072 1.090082 8 C 3.782881 2.525171 1.471228 2.439755 3.922134 9 H 2.702600 2.776216 2.147685 1.082010 4.928915 10 C 4.222874 2.875032 2.467255 3.673809 3.442452 11 C 3.677904 2.466992 2.869804 4.214428 2.130256 12 H 4.659580 3.497090 2.186095 2.634571 5.012476 13 H 5.309105 3.962014 3.468501 4.571578 4.305931 14 H 4.575678 3.468437 3.957993 5.301863 2.491681 15 S 2.709368 3.023290 3.413190 3.498109 4.162804 16 O 3.188689 3.287268 3.050080 2.669297 4.969547 17 O 3.341683 3.408306 4.019436 4.478979 3.829206 18 H 4.021505 3.485078 2.138583 1.081260 5.611504 19 H 1.080776 2.147018 2.778815 2.707050 3.719281 6 7 8 9 10 6 H 0.000000 7 C 2.699168 0.000000 8 C 4.662621 2.832135 0.000000 9 H 3.727563 4.223555 3.453984 0.000000 10 C 4.877691 2.439636 1.347192 4.603995 0.000000 11 C 4.041989 1.347550 2.435749 4.921030 1.457190 12 H 5.612233 3.922557 1.090555 3.716556 2.130692 13 H 5.935969 3.394980 2.134340 5.563084 1.088438 14 H 4.761703 2.133722 3.392426 6.005183 2.183565 15 S 3.130361 3.875759 4.452808 3.261892 5.003444 16 O 3.943044 4.410063 4.074124 2.443937 4.948793 17 O 3.484437 3.719140 4.745545 4.465090 4.936397 18 H 5.101672 4.660794 2.698438 1.800424 4.040860 19 H 1.801761 3.454020 4.225811 2.093231 4.925171 11 12 13 14 15 11 C 0.000000 12 H 3.440285 0.000000 13 H 2.183880 2.494551 0.000000 14 H 1.089576 4.305550 2.458649 0.000000 15 S 4.750167 5.079980 5.951147 5.594176 0.000000 16 O 5.094754 4.429599 5.849466 6.060972 1.414573 17 O 4.461939 5.478753 5.780018 5.092669 1.410813 18 H 4.872600 2.431628 4.760949 5.932194 4.265730 19 H 4.602873 4.929449 6.008320 5.562053 2.785410 16 17 18 19 16 O 0.000000 17 O 2.621595 0.000000 18 H 3.189821 5.240912 0.000000 19 H 2.947426 3.788660 3.731532 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320427 0.7452181 0.6443972 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6631684516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 0.000040 -0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111494609515E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-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 -0.000513734 0.000442041 0.000500227 2 6 -0.000346650 0.000239530 0.000221297 3 6 -0.000568638 0.000218204 0.000293382 4 6 -0.000782375 0.000364450 0.000414036 5 1 0.000019424 0.000009837 -0.000015576 6 1 -0.000038259 0.000044235 0.000053294 7 6 0.000015422 0.000067409 -0.000062965 8 6 -0.000609609 0.000060998 0.000313682 9 1 -0.000059833 0.000037241 0.000022565 10 6 -0.000226380 -0.000089938 0.000020453 11 6 0.000098297 -0.000110447 -0.000225736 12 1 -0.000075587 -0.000000400 0.000048031 13 1 -0.000015731 -0.000018267 -0.000001854 14 1 0.000040439 -0.000013054 -0.000039659 15 16 0.001280628 -0.000699640 -0.000982554 16 8 0.001689298 -0.000344429 -0.000280186 17 8 0.000235563 -0.000278511 -0.000379860 18 1 -0.000091056 0.000024658 0.000063202 19 1 -0.000051221 0.000046083 0.000038220 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689298 RMS 0.000405904 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005888070 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 4.25118 # 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 0.468614 -0.536657 1.760012 2 6 0 -0.589288 -0.289807 0.961798 3 6 0 -0.901395 1.064511 0.437545 4 6 0 -0.140983 2.140793 0.707502 5 1 0 -1.232376 -2.380659 0.934183 6 1 0 0.704133 -1.521604 2.136249 7 6 0 -1.477806 -1.389557 0.552368 8 6 0 -2.076336 1.195328 -0.438455 9 1 0 0.747265 2.115736 1.324822 10 6 0 -2.848878 0.140567 -0.763167 11 6 0 -2.541465 -1.188296 -0.250010 12 1 0 -2.288303 2.195410 -0.818186 13 1 0 -3.715639 0.238360 -1.414241 14 1 0 -3.201125 -2.003466 -0.545792 15 16 0 2.130962 -0.314472 -0.391358 16 8 0 2.024613 1.089508 -0.520223 17 8 0 1.816480 -1.439908 -1.181132 18 1 0 -0.339900 3.123612 0.303159 19 1 0 1.111464 0.233315 2.162303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348050 0.000000 3 C 2.487888 1.485406 0.000000 4 C 2.940770 2.484645 1.345172 0.000000 5 H 2.641156 2.187690 3.496483 4.656829 0.000000 6 H 1.080344 2.137661 3.485873 4.021031 2.435776 7 C 2.444257 1.471919 2.523466 3.778166 1.090092 8 C 3.782830 2.525400 1.471385 2.439819 3.922255 9 H 2.702263 2.775751 2.147188 1.081987 4.928401 10 C 4.222655 2.875147 2.467401 3.673754 3.442478 11 C 3.677689 2.467135 2.870140 4.214497 2.130201 12 H 4.659602 3.497327 2.186162 2.634708 5.012603 13 H 5.308909 3.962145 3.468660 4.571566 4.305920 14 H 4.575505 3.468594 3.958307 5.301896 2.491701 15 S 2.727849 3.038322 3.432764 3.521016 4.163920 16 O 3.203907 3.306263 3.078874 2.702279 4.976478 17 O 3.359008 3.420906 4.034733 4.496667 3.828197 18 H 4.021653 3.485317 2.138512 1.081200 5.611747 19 H 1.080717 2.146491 2.777999 2.706204 3.719506 6 7 8 9 10 6 H 0.000000 7 C 2.699439 0.000000 8 C 4.662813 2.832242 0.000000 9 H 3.726998 4.223115 3.453841 0.000000 10 C 4.877839 2.439621 1.347137 4.603611 0.000000 11 C 4.042181 1.347474 2.435882 4.920617 1.457296 12 H 5.612446 3.922666 1.090546 3.716652 2.130645 13 H 5.936147 3.394932 2.134306 5.562780 1.088456 14 H 4.761992 2.133698 3.392485 6.004732 2.183623 15 S 3.143534 3.881963 4.470243 3.281128 5.014390 16 O 3.952015 4.423025 4.103128 2.467580 4.970957 17 O 3.499858 3.722886 4.759206 4.479467 4.943496 18 H 5.101790 4.661076 2.698793 1.800427 4.041111 19 H 1.801760 3.453972 4.225101 2.092253 4.924559 11 12 13 14 15 11 C 0.000000 12 H 3.440405 0.000000 13 H 2.183911 2.494517 0.000000 14 H 1.089560 4.305578 2.458600 0.000000 15 S 4.755536 5.100156 5.961096 5.595328 0.000000 16 O 5.109841 4.462403 5.871474 6.072518 1.413887 17 O 4.463404 5.495135 5.785781 5.088969 1.410407 18 H 4.872929 2.432128 4.761277 5.932475 4.290448 19 H 4.602621 4.928645 6.007713 5.561959 2.803682 16 17 18 19 16 O 0.000000 17 O 2.622606 0.000000 18 H 3.225905 5.261066 0.000000 19 H 2.960212 3.804639 3.730508 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268346 0.7408355 0.6410426 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2842590922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 0.000036 -0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113441382015E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-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 -0.000450027 0.000408231 0.000420586 2 6 -0.000310679 0.000221990 0.000184537 3 6 -0.000524945 0.000201106 0.000257346 4 6 -0.000710531 0.000332149 0.000346864 5 1 0.000020205 0.000010109 -0.000017058 6 1 -0.000031777 0.000040430 0.000043783 7 6 0.000027938 0.000063967 -0.000073225 8 6 -0.000576802 0.000054701 0.000294789 9 1 -0.000055229 0.000035063 0.000019332 10 6 -0.000228385 -0.000080469 0.000041969 11 6 0.000085871 -0.000096980 -0.000200312 12 1 -0.000071313 -0.000001957 0.000045678 13 1 -0.000017526 -0.000016659 0.000002007 14 1 0.000037267 -0.000010635 -0.000034998 15 16 0.001172722 -0.000657863 -0.000830543 16 8 0.001548045 -0.000334485 -0.000225606 17 8 0.000214176 -0.000233446 -0.000362459 18 1 -0.000081963 0.000021930 0.000052895 19 1 -0.000047049 0.000042820 0.000034413 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548045 RMS 0.000367980 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006209094 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 4.51689 # 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 0.461098 -0.529730 1.766944 2 6 0 -0.594207 -0.286017 0.964883 3 6 0 -0.910076 1.068161 0.441808 4 6 0 -0.153102 2.146256 0.713194 5 1 0 -1.228164 -2.379605 0.930604 6 1 0 0.698321 -1.513705 2.144460 7 6 0 -1.477314 -1.388595 0.550937 8 6 0 -2.086060 1.196485 -0.433398 9 1 0 0.737168 2.121960 1.327591 10 6 0 -2.853134 0.139128 -0.762399 11 6 0 -2.540023 -1.190056 -0.253264 12 1 0 -2.302890 2.196917 -0.809417 13 1 0 -3.719921 0.234963 -1.413759 14 1 0 -3.194995 -2.007456 -0.553222 15 16 0 2.138387 -0.318868 -0.396383 16 8 0 2.044176 1.085579 -0.522883 17 8 0 1.819181 -1.442771 -1.185798 18 1 0 -0.356504 3.129683 0.312724 19 1 0 1.102708 0.241936 2.167836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347727 0.000000 3 C 2.487842 1.485657 0.000000 4 C 2.940839 2.484728 1.344972 0.000000 5 H 2.641043 2.187736 3.496740 4.656871 0.000000 6 H 1.080278 2.137581 3.485971 4.021040 2.436098 7 C 2.444128 1.472042 2.523751 3.778232 1.090103 8 C 3.782768 2.525593 1.471526 2.439890 3.922360 9 H 2.701982 2.775333 2.146746 1.081968 4.927902 10 C 4.222450 2.875239 2.467528 3.673706 3.442500 11 C 3.677499 2.467259 2.870434 4.214547 2.130151 12 H 4.659600 3.497527 2.186227 2.634863 5.012710 13 H 5.308724 3.962252 3.468801 4.571561 4.305910 14 H 4.575354 3.468730 3.958580 5.301910 2.491718 15 S 2.745496 3.053064 3.452469 3.543857 4.164277 16 O 3.218487 3.325024 3.107818 2.735133 4.982803 17 O 3.375903 3.433359 4.050027 4.514110 3.826634 18 H 4.021757 3.485515 2.138452 1.081146 5.611935 19 H 1.080669 2.146008 2.777250 2.705453 3.719702 6 7 8 9 10 6 H 0.000000 7 C 2.699695 0.000000 8 C 4.662966 2.832336 0.000000 9 H 3.726506 4.222692 3.453723 0.000000 10 C 4.877962 2.439604 1.347089 4.603255 0.000000 11 C 4.042363 1.347407 2.436002 4.920217 1.457390 12 H 5.612609 3.922759 1.090537 3.716770 2.130604 13 H 5.936297 3.394887 2.134277 5.562500 1.088473 14 H 4.762267 2.133678 3.392541 6.004286 2.183677 15 S 3.155521 3.887805 4.488164 3.300477 5.025835 16 O 3.960091 4.435709 4.132693 2.491307 4.993674 17 O 3.514538 3.726401 4.773121 4.493906 4.950979 18 H 5.101859 4.661308 2.699132 1.800438 4.041345 19 H 1.801764 3.453912 4.224431 2.091440 4.923975 11 12 13 14 15 11 C 0.000000 12 H 3.440512 0.000000 13 H 2.183939 2.494487 0.000000 14 H 1.089544 4.305606 2.458560 0.000000 15 S 4.760984 5.121008 5.971730 5.596507 0.000000 16 O 5.125045 4.496016 5.894237 6.084135 1.413275 17 O 4.464991 5.511848 5.792099 5.085369 1.410045 18 H 4.873216 2.432627 4.761588 5.932714 4.315069 19 H 4.602370 4.927889 6.007131 5.561850 2.821764 16 17 18 19 16 O 0.000000 17 O 2.623477 0.000000 18 H 3.261881 5.280768 0.000000 19 H 2.972887 3.820790 3.729587 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220372 0.7364701 0.6376361 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9115638443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 0.000031 -0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115209285746E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-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 -0.000394323 0.000376467 0.000352025 2 6 -0.000277058 0.000205012 0.000151063 3 6 -0.000483312 0.000185034 0.000224059 4 6 -0.000645637 0.000302871 0.000289077 5 1 0.000020717 0.000010493 -0.000018408 6 1 -0.000026316 0.000037036 0.000035755 7 6 0.000038615 0.000060427 -0.000082118 8 6 -0.000544012 0.000048886 0.000276083 9 1 -0.000050870 0.000032869 0.000016114 10 6 -0.000229255 -0.000072328 0.000060555 11 6 0.000073343 -0.000084387 -0.000176565 12 1 -0.000066975 -0.000003391 0.000043261 13 1 -0.000018975 -0.000015265 0.000005395 14 1 0.000034018 -0.000008451 -0.000030685 15 16 0.001073346 -0.000615734 -0.000700759 16 8 0.001418607 -0.000323744 -0.000176970 17 8 0.000195310 -0.000194798 -0.000343029 18 1 -0.000073989 0.000019436 0.000044402 19 1 -0.000043235 0.000039567 0.000030744 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418607 RMS 0.000333998 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 = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006622322 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 4.78260 # 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 0.453873 -0.522710 1.773330 2 6 0 -0.599026 -0.282154 0.967643 3 6 0 -0.918862 1.071836 0.445878 4 6 0 -0.165205 2.151750 0.718401 5 1 0 -1.223422 -2.378534 0.926431 6 1 0 0.693029 -1.505769 2.151841 7 6 0 -1.476590 -1.387600 0.549203 8 6 0 -2.096127 1.197641 -0.428184 9 1 0 0.726964 2.128406 1.330047 10 6 0 -2.857816 0.137711 -0.761227 11 6 0 -2.538668 -1.191771 -0.256396 12 1 0 -2.318001 2.198388 -0.800379 13 1 0 -3.724898 0.231594 -1.412506 14 1 0 -3.188937 -2.011405 -0.560413 15 16 0 2.145864 -0.323413 -0.401038 16 8 0 2.063893 1.081465 -0.525145 17 8 0 1.821892 -1.445414 -1.190645 18 1 0 -0.373028 3.135658 0.321536 19 1 0 1.093884 0.250714 2.173281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347441 0.000000 3 C 2.487792 1.485875 0.000000 4 C 2.940897 2.484796 1.344798 0.000000 5 H 2.640954 2.187779 3.496961 4.656884 0.000000 6 H 1.080218 2.137514 3.486051 4.021040 2.436418 7 C 2.444016 1.472149 2.523997 3.778275 1.090112 8 C 3.782695 2.525756 1.471654 2.439968 3.922451 9 H 2.701758 2.774957 2.146355 1.081953 4.927414 10 C 4.222253 2.875310 2.467637 3.673664 3.442516 11 C 3.677327 2.467364 2.870693 4.214580 2.130108 12 H 4.659575 3.497694 2.186290 2.635032 5.012802 13 H 5.308546 3.962338 3.468925 4.571562 4.305900 14 H 4.575220 3.468848 3.958818 5.301903 2.491734 15 S 2.762323 3.067476 3.472251 3.566597 4.163866 16 O 3.232419 3.343503 3.136847 2.767814 4.988497 17 O 3.392345 3.445609 4.065278 4.531291 3.824482 18 H 4.021832 3.485680 2.138400 1.081095 5.612074 19 H 1.080629 2.145566 2.776564 2.704795 3.719877 6 7 8 9 10 6 H 0.000000 7 C 2.699937 0.000000 8 C 4.663084 2.832417 0.000000 9 H 3.726087 4.222282 3.453628 0.000000 10 C 4.878062 2.439587 1.347048 4.602927 0.000000 11 C 4.042532 1.347348 2.436113 4.919830 1.457474 12 H 5.612725 3.922837 1.090528 3.716910 2.130569 13 H 5.936420 3.394846 2.134252 5.562245 1.088490 14 H 4.762526 2.133661 3.392594 6.003845 2.183727 15 S 3.166368 3.893280 4.506532 3.319841 5.037775 16 O 3.967279 4.448093 4.162772 2.514996 5.016934 17 O 3.528482 3.729665 4.787271 4.508319 4.958865 18 H 5.101896 4.661496 2.699455 1.800454 4.041563 19 H 1.801771 3.453845 4.223797 2.090789 4.923417 11 12 13 14 15 11 C 0.000000 12 H 3.440609 0.000000 13 H 2.183964 2.494462 0.000000 14 H 1.089530 4.305632 2.458528 0.000000 15 S 4.766530 5.142474 5.983055 5.597751 0.000000 16 O 5.140370 4.530371 5.917753 6.095844 1.412729 17 O 4.466726 5.528862 5.799005 5.081924 1.409724 18 H 4.873463 2.433123 4.761882 5.932911 4.339597 19 H 4.602122 4.927174 6.006571 5.561728 2.839613 16 17 18 19 16 O 0.000000 17 O 2.624227 0.000000 18 H 3.297752 5.300055 0.000000 19 H 2.985393 3.837036 3.728765 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176578 0.7321269 0.6341826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5455364135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000524 0.000275 0.000247 Rot= 1.000000 -0.000014 0.000026 -0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116816695142E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-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=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-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 -0.000345630 0.000346688 0.000293098 2 6 -0.000246258 0.000188781 0.000121250 3 6 -0.000444116 0.000169943 0.000193833 4 6 -0.000586461 0.000276040 0.000239004 5 1 0.000020912 0.000010999 -0.000019559 6 1 -0.000021724 0.000034000 0.000028987 7 6 0.000047148 0.000056962 -0.000089319 8 6 -0.000511861 0.000043607 0.000258231 9 1 -0.000046719 0.000030662 0.000012927 10 6 -0.000228748 -0.000065402 0.000076120 11 6 0.000061293 -0.000072761 -0.000154928 12 1 -0.000062677 -0.000004698 0.000040918 13 1 -0.000020033 -0.000014068 0.000008308 14 1 0.000030823 -0.000006499 -0.000026792 15 16 0.000982316 -0.000573730 -0.000590567 16 8 0.001299624 -0.000312364 -0.000133804 17 8 0.000178747 -0.000161659 -0.000322300 18 1 -0.000066889 0.000017139 0.000037340 19 1 -0.000039747 0.000036362 0.000027255 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299624 RMS 0.000303512 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007142289 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 5.04830 # 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 0.446934 -0.515618 1.779179 2 6 0 -0.603728 -0.278233 0.970063 3 6 0 -0.927728 1.075528 0.449736 4 6 0 -0.177268 2.157262 0.723113 5 1 0 -1.218161 -2.377443 0.921654 6 1 0 0.688233 -1.497808 2.158425 7 6 0 -1.475642 -1.386573 0.547160 8 6 0 -2.106523 1.198792 -0.422821 9 1 0 0.716722 2.135031 1.332113 10 6 0 -2.862927 0.136319 -0.759642 11 6 0 -2.537422 -1.193436 -0.259393 12 1 0 -2.333602 2.199816 -0.791081 13 1 0 -3.730579 0.228255 -1.410466 14 1 0 -3.182993 -2.015296 -0.567338 15 16 0 2.153384 -0.328089 -0.405338 16 8 0 2.083735 1.077178 -0.526987 17 8 0 1.824619 -1.447843 -1.195641 18 1 0 -0.389476 3.141543 0.329635 19 1 0 1.085019 0.259624 2.178601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347186 0.000000 3 C 2.487742 1.486064 0.000000 4 C 2.940950 2.484852 1.344646 0.000000 5 H 2.640887 2.187819 3.497151 4.656868 0.000000 6 H 1.080162 2.137458 3.486116 4.021038 2.436739 7 C 2.443918 1.472243 2.524211 3.778293 1.090122 8 C 3.782611 2.525891 1.471770 2.440051 3.922532 9 H 2.701591 2.774619 2.146008 1.081940 4.926933 10 C 4.222063 2.875364 2.467732 3.673626 3.442530 11 C 3.677172 2.467455 2.870919 4.214595 2.130069 12 H 4.659528 3.497832 2.186351 2.635217 5.012881 13 H 5.308371 3.962405 3.469034 4.571569 4.305890 14 H 4.575101 3.468948 3.959022 5.301875 2.491750 15 S 2.778355 3.081538 3.492069 3.589193 4.162700 16 O 3.245692 3.361660 3.165897 2.800262 4.993544 17 O 3.408316 3.457619 4.080451 4.548181 3.821728 18 H 4.021888 3.485818 2.138354 1.081049 5.612167 19 H 1.080597 2.145162 2.775936 2.704227 3.720037 6 7 8 9 10 6 H 0.000000 7 C 2.700167 0.000000 8 C 4.663169 2.832488 0.000000 9 H 3.725738 4.221884 3.453556 0.000000 10 C 4.878137 2.439568 1.347013 4.602627 0.000000 11 C 4.042689 1.347296 2.436214 4.919455 1.457550 12 H 5.612798 3.922904 1.090518 3.717072 2.130538 13 H 5.936512 3.394807 2.134231 5.562016 1.088506 14 H 4.762769 2.133647 3.392644 6.003408 2.183775 15 S 3.176128 3.898394 4.525315 3.339116 5.050206 16 O 3.973590 4.460160 4.193317 2.538510 5.040715 17 O 3.541699 3.732671 4.801646 4.522606 4.967167 18 H 5.101912 4.661643 2.699763 1.800473 4.041764 19 H 1.801781 3.453773 4.223194 2.090295 4.922880 11 12 13 14 15 11 C 0.000000 12 H 3.440697 0.000000 13 H 2.183987 2.494441 0.000000 14 H 1.089517 4.305659 2.458503 0.000000 15 S 4.772189 5.164508 5.995067 5.599092 0.000000 16 O 5.155811 4.565406 5.942008 6.107655 1.412240 17 O 4.468633 5.546160 5.806521 5.078676 1.409438 18 H 4.873671 2.433615 4.762160 5.933068 4.364019 19 H 4.601877 4.926492 6.006028 5.561598 2.857193 16 17 18 19 16 O 0.000000 17 O 2.624875 0.000000 18 H 3.333493 5.318942 0.000000 19 H 2.997671 3.853305 3.728038 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5137016 0.7278098 0.6306870 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1865742736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 0.000021 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118279771410E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-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 -0.000303079 0.000318767 0.000242578 2 6 -0.000218457 0.000173387 0.000095160 3 6 -0.000407519 0.000155774 0.000166710 4 6 -0.000532005 0.000251251 0.000195225 5 1 0.000020780 0.000011619 -0.000020480 6 1 -0.000017874 0.000031273 0.000023280 7 6 0.000053443 0.000053665 -0.000094744 8 6 -0.000480752 0.000038859 0.000241635 9 1 -0.000042749 0.000028445 0.000009774 10 6 -0.000226776 -0.000059529 0.000088770 11 6 0.000050090 -0.000062136 -0.000135563 12 1 -0.000058484 -0.000005897 0.000038739 13 1 -0.000020692 -0.000013048 0.000010776 14 1 0.000027773 -0.000004756 -0.000023342 15 16 0.000899257 -0.000532296 -0.000497277 16 8 0.001189812 -0.000300453 -0.000095652 17 8 0.000164256 -0.000133161 -0.000300932 18 1 -0.000060469 0.000015011 0.000031388 19 1 -0.000036556 0.000033224 0.000023955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189812 RMS 0.000276093 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 = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007785418 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 5.31401 # 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 0.440271 -0.508470 1.784500 2 6 0 -0.608304 -0.274267 0.972136 3 6 0 -0.936654 1.079227 0.453372 4 6 0 -0.189262 2.162775 0.727311 5 1 0 -1.212403 -2.376329 0.916276 6 1 0 0.683906 -1.489834 2.164244 7 6 0 -1.474481 -1.385515 0.544810 8 6 0 -2.117236 1.199934 -0.417304 9 1 0 0.706519 2.141791 1.333701 10 6 0 -2.868467 0.134954 -0.757641 11 6 0 -2.536298 -1.195047 -0.262251 12 1 0 -2.349674 2.201198 -0.781517 13 1 0 -3.736965 0.224949 -1.407634 14 1 0 -3.177193 -2.019118 -0.573991 15 16 0 2.160945 -0.332875 -0.409301 16 8 0 2.103669 1.072730 -0.528383 17 8 0 1.827370 -1.450064 -1.200762 18 1 0 -0.405831 3.147336 0.337038 19 1 0 1.076139 0.268640 2.183759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.487691 1.486229 0.000000 4 C 2.941005 2.484896 1.344512 0.000000 5 H 2.640842 2.187857 3.497312 4.656822 0.000000 6 H 1.080110 2.137412 3.486169 4.021038 2.437066 7 C 2.443833 1.472325 2.524396 3.778287 1.090131 8 C 3.782516 2.526002 1.471876 2.440141 3.922604 9 H 2.701479 2.774316 2.145703 1.081930 4.926451 10 C 4.221875 2.875400 2.467814 3.673592 3.442541 11 C 3.677030 2.467531 2.871115 4.214592 2.130036 12 H 4.659457 3.497942 2.186411 2.635416 5.012948 13 H 5.308194 3.962453 3.469131 4.571581 4.305882 14 H 4.574996 3.469035 3.959196 5.301825 2.491765 15 S 2.793620 3.095246 3.511888 3.611596 4.160810 16 O 3.258299 3.379462 3.194910 2.832401 4.997938 17 O 3.423803 3.469365 4.095522 4.564742 3.818381 18 H 4.021933 3.485931 2.138312 1.081006 5.612214 19 H 1.080572 2.144791 2.775361 2.703744 3.720188 6 7 8 9 10 6 H 0.000000 7 C 2.700386 0.000000 8 C 4.663222 2.832551 0.000000 9 H 3.725455 4.221493 3.453506 0.000000 10 C 4.878187 2.439550 1.346983 4.602351 0.000000 11 C 4.042833 1.347250 2.436307 4.919087 1.457618 12 H 5.612828 3.922961 1.090508 3.717256 2.130512 13 H 5.936572 3.394770 2.134215 5.561811 1.088521 14 H 4.762999 2.133634 3.392692 6.002972 2.183819 15 S 3.184859 3.903166 4.544491 3.358182 5.063121 16 O 3.979032 4.471898 4.224282 2.561694 5.064990 17 O 3.554202 3.735426 4.816245 4.536654 4.975895 18 H 5.101916 4.661751 2.700057 1.800494 4.041948 19 H 1.801792 3.453701 4.222615 2.089956 4.922360 11 12 13 14 15 11 C 0.000000 12 H 3.440778 0.000000 13 H 2.184008 2.494426 0.000000 14 H 1.089504 4.305685 2.458484 0.000000 15 S 4.777977 5.187076 6.007760 5.600559 0.000000 16 O 5.171358 4.601063 5.966977 6.119568 1.411803 17 O 4.470731 5.563738 5.814661 5.075659 1.409182 18 H 4.873841 2.434105 4.762423 5.933184 4.388306 19 H 4.601636 4.925834 6.005496 5.561462 2.874471 16 17 18 19 16 O 0.000000 17 O 2.625438 0.000000 18 H 3.369056 5.337425 0.000000 19 H 3.009667 3.869531 3.727399 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5101724 0.7235214 0.6271545 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8350182275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 0.000015 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119612615886E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000265913 0.000292559 0.000199362 2 6 -0.000193622 0.000158844 0.000072643 3 6 -0.000373497 0.000142450 0.000142544 4 6 -0.000481501 0.000228195 0.000156561 5 1 0.000020339 0.000012330 -0.000021163 6 1 -0.000014661 0.000028807 0.000018481 7 6 0.000057581 0.000050562 -0.000098497 8 6 -0.000450923 0.000034610 0.000226473 9 1 -0.000038944 0.000026236 0.000006645 10 6 -0.000223410 -0.000054540 0.000098794 11 6 0.000039913 -0.000052455 -0.000118444 12 1 -0.000054432 -0.000007012 0.000036772 13 1 -0.000020964 -0.000012182 0.000012845 14 1 0.000024922 -0.000003193 -0.000020323 15 16 0.000823682 -0.000491822 -0.000418347 16 8 0.001088047 -0.000288102 -0.000062056 17 8 0.000151609 -0.000108503 -0.000279476 18 1 -0.000054591 0.000013038 0.000026305 19 1 -0.000033633 0.000030178 0.000020880 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088047 RMS 0.000251349 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 = 0.000000025 at pt 45 Maximum DWI gradient std dev = 0.008568256 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 5.57972 # 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 0.433874 -0.501285 1.789305 2 6 0 -0.612754 -0.270268 0.973861 3 6 0 -0.945621 1.082924 0.456776 4 6 0 -0.201146 2.168270 0.730965 5 1 0 -1.206180 -2.375188 0.910305 6 1 0 0.680020 -1.481860 2.169331 7 6 0 -1.473125 -1.384426 0.542156 8 6 0 -2.128258 1.201067 -0.411622 9 1 0 0.696443 2.148639 1.334707 10 6 0 -2.874436 0.133617 -0.755221 11 6 0 -2.535310 -1.196602 -0.264971 12 1 0 -2.366203 2.202534 -0.771665 13 1 0 -3.744050 0.221679 -1.404008 14 1 0 -3.171558 -2.022861 -0.580375 15 16 0 2.168548 -0.337754 -0.412944 16 8 0 2.123658 1.068134 -0.529311 17 8 0 1.830154 -1.452082 -1.205983 18 1 0 -0.422065 3.153028 0.343749 19 1 0 1.067266 0.277732 2.188728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346754 0.000000 3 C 2.487641 1.486373 0.000000 4 C 2.941063 2.484931 1.344395 0.000000 5 H 2.640819 2.187894 3.497445 4.656744 0.000000 6 H 1.080062 2.137374 3.486211 4.021044 2.437402 7 C 2.443760 1.472398 2.524553 3.778257 1.090139 8 C 3.782406 2.526092 1.471973 2.440235 3.922667 9 H 2.701425 2.774043 2.145433 1.081922 4.925962 10 C 4.221685 2.875422 2.467884 3.673560 3.442551 11 C 3.676897 2.467595 2.871284 4.214567 2.130007 12 H 4.659360 3.498027 2.186470 2.635630 5.013005 13 H 5.308010 3.962485 3.469217 4.571596 4.305874 14 H 4.574901 3.469108 3.959341 5.301749 2.491782 15 S 2.808156 3.108605 3.531683 3.633749 4.158235 16 O 3.270234 3.396881 3.223827 2.864142 5.001678 17 O 3.438803 3.480834 4.110469 4.580927 3.814463 18 H 4.021972 3.486023 2.138274 1.080967 5.612218 19 H 1.080552 2.144452 2.774834 2.703345 3.720336 6 7 8 9 10 6 H 0.000000 7 C 2.700597 0.000000 8 C 4.663243 2.832607 0.000000 9 H 3.725237 4.221103 3.453476 0.000000 10 C 4.878209 2.439531 1.346956 4.602096 0.000000 11 C 4.042963 1.347208 2.436393 4.918723 1.457680 12 H 5.612815 3.923009 1.090498 3.717460 2.130491 13 H 5.936597 3.394735 2.134201 5.561628 1.088535 14 H 4.763215 2.133624 3.392737 6.002532 2.183861 15 S 3.192622 3.907623 4.564046 3.376911 5.076518 16 O 3.983620 4.483296 4.255621 2.584376 5.089725 17 O 3.566011 3.737943 4.831069 4.550341 4.985057 18 H 5.101913 4.661821 2.700339 1.800515 4.042116 19 H 1.801804 3.453629 4.222054 2.089774 4.921851 11 12 13 14 15 11 C 0.000000 12 H 3.440852 0.000000 13 H 2.184028 2.494415 0.000000 14 H 1.089493 4.305712 2.458471 0.000000 15 S 4.783911 5.210155 6.021129 5.602175 0.000000 16 O 5.186993 4.637290 5.992627 6.131572 1.411410 17 O 4.473037 5.581601 5.823439 5.072899 1.408953 18 H 4.873974 2.434597 4.762672 5.933258 4.412416 19 H 4.601397 4.925191 6.004969 5.561321 2.891426 16 17 18 19 16 O 0.000000 17 O 2.625932 0.000000 18 H 3.404368 5.355483 0.000000 19 H 3.021331 3.885655 3.726846 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5070735 0.7192632 0.6235900 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4911617368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000533 0.000283 0.000201 Rot= 1.000000 -0.000009 0.000010 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120827518133E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-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 -0.000233489 0.000267937 0.000162507 2 6 -0.000171592 0.000145136 0.000053413 3 6 -0.000341944 0.000129909 0.000121038 4 6 -0.000434356 0.000206642 0.000122067 5 1 0.000019623 0.000013104 -0.000021638 6 1 -0.000011995 0.000026565 0.000014455 7 6 0.000059769 0.000047633 -0.000100790 8 6 -0.000422464 0.000030814 0.000212784 9 1 -0.000035315 0.000024049 0.000003548 10 6 -0.000218819 -0.000050262 0.000106557 11 6 0.000030789 -0.000043655 -0.000103404 12 1 -0.000050527 -0.000008082 0.000035036 13 1 -0.000020892 -0.000011449 0.000014579 14 1 0.000022288 -0.000001782 -0.000017701 15 16 0.000754995 -0.000452644 -0.000351510 16 8 0.000993427 -0.000275366 -0.000032556 17 8 0.000140610 -0.000087000 -0.000258342 18 1 -0.000049153 0.000011208 0.000021910 19 1 -0.000030955 0.000027244 0.000018047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993427 RMS 0.000228939 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 = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009516512 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 5.84543 # 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 0.427727 -0.494082 1.793609 2 6 0 -0.617077 -0.266246 0.975239 3 6 0 -0.954611 1.086610 0.459943 4 6 0 -0.212875 2.173724 0.734037 5 1 0 -1.199524 -2.374015 0.903752 6 1 0 0.676540 -1.473901 2.173721 7 6 0 -1.471592 -1.383306 0.539203 8 6 0 -2.139586 1.202188 -0.405759 9 1 0 0.686588 2.155524 1.335018 10 6 0 -2.880831 0.132309 -0.752378 11 6 0 -2.534470 -1.198097 -0.267556 12 1 0 -2.383185 2.203826 -0.761492 13 1 0 -3.751832 0.218448 -1.399583 14 1 0 -3.166109 -2.026516 -0.586501 15 16 0 2.176197 -0.342705 -0.416284 16 8 0 2.143663 1.063405 -0.529747 17 8 0 1.832985 -1.453895 -1.211286 18 1 0 -0.438136 3.158606 0.349751 19 1 0 1.058415 0.286873 2.193485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346571 0.000000 3 C 2.487591 1.486499 0.000000 4 C 2.941131 2.484957 1.344291 0.000000 5 H 2.640821 2.187931 3.497552 4.656630 0.000000 6 H 1.080018 2.137342 3.486244 4.021059 2.437753 7 C 2.443699 1.472463 2.524685 3.778200 1.090147 8 C 3.782281 2.526161 1.472062 2.440335 3.922724 9 H 2.701430 2.773798 2.145196 1.081917 4.925457 10 C 4.221489 2.875429 2.467942 3.673526 3.442560 11 C 3.676771 2.467647 2.871427 4.214519 2.129982 12 H 4.659235 3.498090 2.186527 2.635860 5.013055 13 H 5.307814 3.962499 3.469292 4.571614 4.305868 14 H 4.574815 3.469171 3.959460 5.301644 2.491800 15 S 2.822001 3.121628 3.551432 3.655587 4.155022 16 O 3.281491 3.413889 3.252587 2.895381 5.004765 17 O 3.453315 3.492020 4.125271 4.596677 3.810002 18 H 4.022011 3.486097 2.138237 1.080930 5.612176 19 H 1.080536 2.144140 2.774350 2.703031 3.720486 6 7 8 9 10 6 H 0.000000 7 C 2.700801 0.000000 8 C 4.663232 2.832658 0.000000 9 H 3.725083 4.220709 3.453464 0.000000 10 C 4.878202 2.439514 1.346934 4.601858 0.000000 11 C 4.043078 1.347172 2.436473 4.918357 1.457738 12 H 5.612759 3.923051 1.090488 3.717687 2.130474 13 H 5.936584 3.394703 2.134190 5.561464 1.088548 14 H 4.763418 2.133616 3.392779 6.002080 2.183901 15 S 3.199484 3.911799 4.583971 3.395164 5.090396 16 O 3.987369 4.494343 4.287290 2.606365 5.114885 17 O 3.577155 3.740243 4.846129 4.563529 4.994667 18 H 5.101910 4.661855 2.700611 1.800536 4.042267 19 H 1.801816 3.453561 4.221503 2.089756 4.921347 11 12 13 14 15 11 C 0.000000 12 H 3.440922 0.000000 13 H 2.184046 2.494410 0.000000 14 H 1.089482 4.305739 2.458463 0.000000 15 S 4.790010 5.233732 6.035172 5.603965 0.000000 16 O 5.202697 4.674037 6.018923 6.143656 1.411056 17 O 4.475569 5.599761 5.832869 5.070423 1.408746 18 H 4.874069 2.435094 4.762907 5.933287 4.436297 19 H 4.601160 4.924552 6.004440 5.561177 2.908040 16 17 18 19 16 O 0.000000 17 O 2.626369 0.000000 18 H 3.439342 5.373080 0.000000 19 H 3.032616 3.901628 3.726375 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044094 0.7150359 0.6199983 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1552708518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000534 0.000284 0.000184 Rot= 1.000000 -0.000007 0.000005 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121935251786E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205266 0.000244800 0.000131197 2 6 -0.000152119 0.000132195 0.000037088 3 6 -0.000312684 0.000118112 0.000101877 4 6 -0.000390154 0.000186409 0.000090995 5 1 0.000018675 0.000013929 -0.000021938 6 1 -0.000009799 0.000024510 0.000011091 7 6 0.000060287 0.000044840 -0.000101894 8 6 -0.000395377 0.000027436 0.000200508 9 1 -0.000031884 0.000021899 0.000000485 10 6 -0.000213252 -0.000046601 0.000112464 11 6 0.000022635 -0.000035617 -0.000090225 12 1 -0.000046771 -0.000009127 0.000033540 13 1 -0.000020521 -0.000010829 0.000016047 14 1 0.000019870 -0.000000502 -0.000015431 15 16 0.000692598 -0.000414996 -0.000294774 16 8 0.000905258 -0.000262294 -0.000006700 17 8 0.000131086 -0.000068110 -0.000237856 18 1 -0.000044079 0.000009510 0.000018059 19 1 -0.000028504 0.000024435 0.000015466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905258 RMS 0.000208581 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 47 Maximum DWI gradient std dev = 0.010656363 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 6.11113 # 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 0.421813 -0.486881 1.797429 2 6 0 -0.621277 -0.262216 0.976275 3 6 0 -0.963606 1.090272 0.462863 4 6 0 -0.224396 2.179112 0.736475 5 1 0 -1.192472 -2.372806 0.896623 6 1 0 0.673429 -1.465973 2.177450 7 6 0 -1.469903 -1.382158 0.535954 8 6 0 -2.151220 1.203299 -0.399695 9 1 0 0.677056 2.162393 1.334506 10 6 0 -2.887655 0.131033 -0.749105 11 6 0 -2.533789 -1.199531 -0.270010 12 1 0 -2.400619 2.205077 -0.750955 13 1 0 -3.760313 0.215262 -1.394348 14 1 0 -3.160862 -2.030075 -0.592384 15 16 0 2.183897 -0.347712 -0.419333 16 8 0 2.163640 1.058557 -0.529665 17 8 0 1.835875 -1.455500 -1.216657 18 1 0 -0.453991 3.164053 0.355011 19 1 0 1.049596 0.296032 2.198015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346404 0.000000 3 C 2.487541 1.486608 0.000000 4 C 2.941212 2.484976 1.344198 0.000000 5 H 2.640848 2.187967 3.497634 4.656478 0.000000 6 H 1.079975 2.137315 3.486270 4.021087 2.438125 7 C 2.443650 1.472520 2.524794 3.778113 1.090154 8 C 3.782136 2.526212 1.472144 2.440439 3.922775 9 H 2.701499 2.773577 2.144989 1.081913 4.924927 10 C 4.221283 2.875421 2.467989 3.673490 3.442569 11 C 3.676649 2.467688 2.871545 4.214444 2.129962 12 H 4.659078 3.498130 2.186584 2.636108 5.013097 13 H 5.307600 3.962497 3.469358 4.571633 4.305863 14 H 4.574736 3.469222 3.959551 5.301505 2.491820 15 S 2.835197 3.134332 3.571113 3.677038 4.151219 16 O 3.292067 3.430461 3.281125 2.925999 5.007199 17 O 3.467348 3.502923 4.139908 4.611925 3.805035 18 H 4.022055 3.486155 2.138202 1.080896 5.612086 19 H 1.080525 2.143854 2.773906 2.702804 3.720644 6 7 8 9 10 6 H 0.000000 7 C 2.701001 0.000000 8 C 4.663188 2.832705 0.000000 9 H 3.724997 4.220303 3.453470 0.000000 10 C 4.878163 2.439497 1.346914 4.601633 0.000000 11 C 4.043179 1.347139 2.436548 4.917980 1.457791 12 H 5.612658 3.923088 1.090478 3.717936 2.130461 13 H 5.936528 3.394672 2.134182 5.561313 1.088561 14 H 4.763610 2.133609 3.392818 6.001608 2.183939 15 S 3.205512 3.915726 4.604266 3.412792 5.104762 16 O 3.990295 4.505027 4.319243 2.627455 5.140432 17 O 3.587667 3.742351 4.861436 4.576073 5.004741 18 H 5.101911 4.661851 2.700875 1.800556 4.042401 19 H 1.801828 3.453497 4.220954 2.089913 4.920842 11 12 13 14 15 11 C 0.000000 12 H 3.440987 0.000000 13 H 2.184065 2.494411 0.000000 14 H 1.089472 4.305766 2.458460 0.000000 15 S 4.796296 5.257803 6.049895 5.605956 0.000000 16 O 5.218450 4.711256 6.045829 6.155802 1.410736 17 O 4.478350 5.618236 5.842974 5.068257 1.408559 18 H 4.874123 2.435602 4.763128 5.933268 4.459884 19 H 4.600924 4.923907 6.003901 5.561030 2.924304 16 17 18 19 16 O 0.000000 17 O 2.626761 0.000000 18 H 3.473868 5.390167 0.000000 19 H 3.043481 3.917407 3.725988 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021861 0.7108396 0.6163841 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8276114450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000535 0.000284 0.000166 Rot= 1.000000 -0.000005 -0.000001 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122945379161E-01 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000180775 0.000223051 0.000104711 2 6 -0.000134922 0.000119969 0.000023270 3 6 -0.000285544 0.000107048 0.000084718 4 6 -0.000348596 0.000167348 0.000062766 5 1 0.000017542 0.000014791 -0.000022110 6 1 -0.000008008 0.000022619 0.000008294 7 6 0.000059412 0.000042142 -0.000102087 8 6 -0.000369615 0.000024448 0.000189562 9 1 -0.000028686 0.000019795 -0.000002548 10 6 -0.000206991 -0.000043459 0.000116926 11 6 0.000015347 -0.000028257 -0.000078656 12 1 -0.000043147 -0.000010176 0.000032268 13 1 -0.000019893 -0.000010313 0.000017315 14 1 0.000017646 0.000000670 -0.000013464 15 16 0.000635898 -0.000379057 -0.000246443 16 8 0.000823044 -0.000248946 0.000015926 17 8 0.000122882 -0.000051381 -0.000218242 18 1 -0.000039324 0.000007942 0.000014653 19 1 -0.000026270 0.000021765 0.000013141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823044 RMS 0.000190051 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 = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012019551 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 6.37684 # 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 0.416112 -0.479705 1.800782 2 6 0 -0.625359 -0.258191 0.976969 3 6 0 -0.972587 1.093899 0.465525 4 6 0 -0.235649 2.184407 0.738217 5 1 0 -1.185059 -2.371563 0.888917 6 1 0 0.670646 -1.458093 2.180557 7 6 0 -1.468079 -1.380982 0.532411 8 6 0 -2.163159 1.204398 -0.393404 9 1 0 0.667956 2.169189 1.333030 10 6 0 -2.894914 0.129794 -0.745388 11 6 0 -2.533282 -1.200899 -0.272336 12 1 0 -2.418504 2.206289 -0.740006 13 1 0 -3.769501 0.212129 -1.388279 14 1 0 -3.155840 -2.033527 -0.598037 15 16 0 2.191656 -0.352756 -0.422102 16 8 0 2.183543 1.053609 -0.529035 17 8 0 1.838842 -1.456890 -1.222082 18 1 0 -0.469566 3.169348 0.359480 19 1 0 1.040814 0.305178 2.202309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346253 0.000000 3 C 2.487493 1.486704 0.000000 4 C 2.941314 2.484987 1.344115 0.000000 5 H 2.640904 2.188003 3.497690 4.656281 0.000000 6 H 1.079936 2.137292 3.486289 4.021134 2.438524 7 C 2.443613 1.472572 2.524881 3.777994 1.090160 8 C 3.781969 2.526246 1.472220 2.440549 3.922822 9 H 2.701640 2.773377 2.144807 1.081913 4.924362 10 C 4.221062 2.875400 2.468026 3.673447 3.442578 11 C 3.676529 2.467718 2.871638 4.214337 2.129946 12 H 4.658885 3.498147 2.186640 2.636376 5.013134 13 H 5.307363 3.962478 3.469415 4.571649 4.305860 14 H 4.574663 3.469264 3.959615 5.301326 2.491843 15 S 2.847787 3.146731 3.590700 3.698019 4.146873 16 O 3.301956 3.446564 3.309370 2.955862 5.008979 17 O 3.480914 3.513544 4.154356 4.626589 3.799594 18 H 4.022109 3.486200 2.138168 1.080864 5.611945 19 H 1.080517 2.143589 2.773496 2.702670 3.720813 6 7 8 9 10 6 H 0.000000 7 C 2.701199 0.000000 8 C 4.663109 2.832748 0.000000 9 H 3.724982 4.219876 3.453492 0.000000 10 C 4.878090 2.439482 1.346898 4.601413 0.000000 11 C 4.043265 1.347110 2.436618 4.917583 1.457841 12 H 5.612507 3.923120 1.090467 3.718211 2.130453 13 H 5.936425 3.394643 2.134176 5.561172 1.088573 14 H 4.763791 2.133604 3.392853 6.001105 2.183976 15 S 3.210775 3.919439 4.624929 3.429630 5.119625 16 O 3.992417 4.515335 4.351431 2.647416 5.166330 17 O 3.597587 3.744293 4.877004 4.587813 5.015301 18 H 5.101923 4.661806 2.701133 1.800576 4.042516 19 H 1.801838 3.453439 4.220399 2.090265 4.920328 11 12 13 14 15 11 C 0.000000 12 H 3.441050 0.000000 13 H 2.184082 2.494419 0.000000 14 H 1.089463 4.305794 2.458462 0.000000 15 S 4.802792 5.282362 6.065310 5.608178 0.000000 16 O 5.234228 4.748897 6.073312 6.167997 1.410447 17 O 4.481407 5.637045 5.853781 5.066437 1.408388 18 H 4.874133 2.436126 4.763336 5.933196 4.483100 19 H 4.600684 4.923243 6.003342 5.560880 2.940212 16 17 18 19 16 O 0.000000 17 O 2.627116 0.000000 18 H 3.507820 5.406677 0.000000 19 H 3.053886 3.932961 3.725686 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004129 0.7066741 0.6127522 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5084821338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000535 0.000282 0.000147 Rot= 1.000000 -0.000003 -0.000007 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123866535640E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.15D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000159592 0.000202628 0.000082387 2 6 -0.000119746 0.000108413 0.000011609 3 6 -0.000260339 0.000096732 0.000069250 4 6 -0.000309490 0.000149315 0.000036922 5 1 0.000016261 0.000015686 -0.000022198 6 1 -0.000006571 0.000020865 0.000005988 7 6 0.000057404 0.000039502 -0.000101645 8 6 -0.000345115 0.000021836 0.000179856 9 1 -0.000025773 0.000017746 -0.000005551 10 6 -0.000200308 -0.000040789 0.000120299 11 6 0.000008789 -0.000021479 -0.000068445 12 1 -0.000039640 -0.000011242 0.000031210 13 1 -0.000019048 -0.000009892 0.000018454 14 1 0.000015601 0.000001741 -0.000011766 15 16 0.000584349 -0.000344986 -0.000205116 16 8 0.000746437 -0.000235369 0.000035710 17 8 0.000115875 -0.000036441 -0.000199636 18 1 -0.000034852 0.000006498 0.000011608 19 1 -0.000024242 0.000019234 0.000011063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746437 RMS 0.000173173 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 = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013640075 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 6.64254 # 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 0.410603 -0.472577 1.803688 2 6 0 -0.629326 -0.254188 0.977323 3 6 0 -0.981529 1.097475 0.467914 4 6 0 -0.246563 2.189574 0.739189 5 1 0 -1.177316 -2.370288 0.880626 6 1 0 0.668147 -1.450285 2.183079 7 6 0 -1.466142 -1.379784 0.528571 8 6 0 -2.175403 1.205487 -0.386862 9 1 0 0.659406 2.175854 1.330437 10 6 0 -2.902616 0.128596 -0.741208 11 6 0 -2.532968 -1.202200 -0.274536 12 1 0 -2.436840 2.207467 -0.728594 13 1 0 -3.779411 0.209061 -1.381341 14 1 0 -3.151068 -2.036863 -0.603471 15 16 0 2.199480 -0.357818 -0.424597 16 8 0 2.203322 1.048579 -0.527827 17 8 0 1.841904 -1.458054 -1.227552 18 1 0 -0.484782 3.174463 0.363091 19 1 0 1.032070 0.314276 2.206362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346115 0.000000 3 C 2.487446 1.486788 0.000000 4 C 2.941441 2.484992 1.344041 0.000000 5 H 2.640992 2.188041 3.497720 4.656033 0.000000 6 H 1.079898 2.137272 3.486302 4.021204 2.438959 7 C 2.443588 1.472619 2.524944 3.777837 1.090165 8 C 3.781776 2.526262 1.472291 2.440664 3.922864 9 H 2.701861 2.773197 2.144648 1.081916 4.923747 10 C 4.220820 2.875364 2.468051 3.673394 3.442590 11 C 3.676408 2.467737 2.871706 4.214192 2.129935 12 H 4.658649 3.498142 2.186696 2.636668 5.013165 13 H 5.307095 3.962440 3.469462 4.571662 4.305861 14 H 4.574594 3.469297 3.959651 5.301099 2.491870 15 S 2.859808 3.158838 3.610162 3.718431 4.142027 16 O 3.311151 3.462163 3.337240 2.984818 5.010100 17 O 3.494024 3.523881 4.168585 4.640576 3.793715 18 H 4.022180 3.486232 2.138135 1.080834 5.611747 19 H 1.080511 2.143344 2.773119 2.702637 3.721000 6 7 8 9 10 6 H 0.000000 7 C 2.701399 0.000000 8 C 4.662991 2.832789 0.000000 9 H 3.725044 4.219420 3.453530 0.000000 10 C 4.877977 2.439469 1.346883 4.601193 0.000000 11 C 4.043334 1.347084 2.436683 4.917157 1.457888 12 H 5.612301 3.923148 1.090456 3.718514 2.130449 13 H 5.936269 3.394615 2.134173 5.561035 1.088584 14 H 4.763963 2.133600 3.392885 6.000558 2.184012 15 S 3.215344 3.922974 4.645959 3.445499 5.134999 16 O 3.993757 4.525250 4.383802 2.666003 5.192543 17 O 3.606960 3.746099 4.892847 4.598575 5.026376 18 H 5.101949 4.661718 2.701387 1.800595 4.042611 19 H 1.801848 3.453387 4.219828 2.090837 4.919797 11 12 13 14 15 11 C 0.000000 12 H 3.441110 0.000000 13 H 2.184101 2.494434 0.000000 14 H 1.089453 4.305823 2.458469 0.000000 15 S 4.809528 5.307406 6.081434 5.610664 0.000000 16 O 5.250010 4.786902 6.101342 6.180224 1.410186 17 O 4.484774 5.656204 5.865331 5.065003 1.408232 18 H 4.874095 2.436675 4.763531 5.933063 4.505854 19 H 4.600440 4.922547 6.002752 5.560725 2.955757 16 17 18 19 16 O 0.000000 17 O 2.627441 0.000000 18 H 3.541048 5.422529 0.000000 19 H 3.063792 3.948258 3.725474 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991027 0.7025399 0.6091078 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1982511927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 -0.000012 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124706676962E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141350 0.000183470 0.000063659 2 6 -0.000106334 0.000097474 0.000001747 3 6 -0.000236926 0.000087235 0.000055210 4 6 -0.000272728 0.000132172 0.000013103 5 1 0.000014862 0.000016619 -0.000022243 6 1 -0.000005434 0.000019229 0.000004104 7 6 0.000054483 0.000036887 -0.000100803 8 6 -0.000321813 0.000019600 0.000171332 9 1 -0.000023203 0.000015749 -0.000008543 10 6 -0.000193434 -0.000038566 0.000122876 11 6 0.000002845 -0.000015207 -0.000059372 12 1 -0.000036234 -0.000012336 0.000030359 13 1 -0.000018010 -0.000009563 0.000019526 14 1 0.000013700 0.000002725 -0.000010287 15 16 0.000537470 -0.000312892 -0.000169612 16 8 0.000675204 -0.000221611 0.000052999 17 8 0.000109951 -0.000023016 -0.000182140 18 1 -0.000030639 0.000005177 0.000008865 19 1 -0.000022412 0.000016854 0.000009220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675204 RMS 0.000157820 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 10 Maximum DWI gradient std dev = 0.015568127 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 6.90823 # 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 0.405264 -0.465526 1.806163 2 6 0 -0.633181 -0.250225 0.977331 3 6 0 -0.990405 1.100984 0.470007 4 6 0 -0.257060 2.194578 0.739303 5 1 0 -1.169279 -2.368984 0.871736 6 1 0 0.665884 -1.442573 2.185053 7 6 0 -1.464112 -1.378571 0.524428 8 6 0 -2.187948 1.206563 -0.380040 9 1 0 0.651532 2.182321 1.326559 10 6 0 -2.910775 0.127446 -0.736538 11 6 0 -2.532868 -1.203427 -0.276608 12 1 0 -2.455620 2.208614 -0.716664 13 1 0 -3.790065 0.206074 -1.373485 14 1 0 -3.146580 -2.040067 -0.608693 15 16 0 2.207373 -0.362876 -0.426819 16 8 0 2.222919 1.043493 -0.526006 17 8 0 1.845081 -1.458975 -1.233057 18 1 0 -0.499548 3.179367 0.365764 19 1 0 1.023361 0.323287 2.210175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345988 0.000000 3 C 2.487400 1.486860 0.000000 4 C 2.941601 2.484992 1.343973 0.000000 5 H 2.641115 2.188079 3.497723 4.655726 0.000000 6 H 1.079861 2.137254 3.486310 4.021304 2.439438 7 C 2.443576 1.472662 2.524986 3.777637 1.090169 8 C 3.781549 2.526260 1.472357 2.440785 3.922904 9 H 2.702178 2.773036 2.144511 1.081923 4.923068 10 C 4.220551 2.875311 2.468065 3.673328 3.442604 11 C 3.676282 2.467746 2.871748 4.214002 2.129928 12 H 4.658363 3.498113 2.186753 2.636988 5.013192 13 H 5.306787 3.962381 3.469499 4.571668 4.305864 14 H 4.574528 3.469320 3.959657 5.300815 2.491903 15 S 2.871297 3.170658 3.629458 3.738160 4.136725 16 O 3.319642 3.477216 3.364639 3.012689 5.010558 17 O 3.506690 3.533931 4.182559 4.653778 3.787431 18 H 4.022273 3.486255 2.138103 1.080806 5.611484 19 H 1.080507 2.143117 2.772770 2.702715 3.721211 6 7 8 9 10 6 H 0.000000 7 C 2.701602 0.000000 8 C 4.662830 2.832829 0.000000 9 H 3.725195 4.218923 3.453582 0.000000 10 C 4.877821 2.439458 1.346871 4.600968 0.000000 11 C 4.043387 1.347061 2.436744 4.916690 1.457934 12 H 5.612033 3.923174 1.090445 3.718850 2.130450 13 H 5.936052 3.394588 2.134172 5.560897 1.088594 14 H 4.764126 2.133598 3.392914 5.999951 2.184047 15 S 3.219287 3.926361 4.667352 3.460202 5.150900 16 O 3.994337 4.534755 4.416293 2.682943 5.219030 17 O 3.615833 3.747796 4.908977 4.608170 5.037998 18 H 5.101997 4.661583 2.701642 1.800614 4.042685 19 H 1.801855 3.453344 4.219229 2.091660 4.919237 11 12 13 14 15 11 C 0.000000 12 H 3.441169 0.000000 13 H 2.184119 2.494459 0.000000 14 H 1.089444 4.305853 2.458481 0.000000 15 S 4.816531 5.332923 6.098290 5.613454 0.000000 16 O 5.265772 4.825203 6.129883 6.192471 1.409948 17 O 4.488489 5.675729 5.877668 5.064008 1.408087 18 H 4.874004 2.437259 4.763713 5.932861 4.528034 19 H 4.600186 4.921804 6.002119 5.560564 2.970932 16 17 18 19 16 O 0.000000 17 O 2.627743 0.000000 18 H 3.573378 5.437622 0.000000 19 H 3.073161 3.963272 3.725359 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982724 0.6984380 0.6054570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8973926540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 -0.000018 -0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125473281215E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-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=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125714 0.000165539 0.000048004 2 6 -0.000094480 0.000087141 -0.000006592 3 6 -0.000215180 0.000078646 0.000042385 4 6 -0.000238245 0.000115767 -0.000008983 5 1 0.000013372 0.000017591 -0.000022281 6 1 -0.000004550 0.000017690 0.000002579 7 6 0.000050814 0.000034282 -0.000099777 8 6 -0.000299617 0.000017752 0.000163918 9 1 -0.000021046 0.000013799 -0.000011545 10 6 -0.000186611 -0.000036772 0.000124943 11 6 -0.000002571 -0.000009378 -0.000051234 12 1 -0.000032910 -0.000013466 0.000029702 13 1 -0.000016789 -0.000009324 0.000020586 14 1 0.000011927 0.000003612 -0.000009006 15 16 0.000494854 -0.000282852 -0.000138993 16 8 0.000609170 -0.000207775 0.000068114 17 8 0.000105018 -0.000010850 -0.000165787 18 1 -0.000026676 0.000003975 0.000006375 19 1 -0.000020765 0.000014622 0.000007592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609170 RMS 0.000143896 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 = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017867712 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.17392 # 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 0.400072 -0.458588 1.808224 2 6 0 -0.636924 -0.246327 0.976988 3 6 0 -0.999179 1.104404 0.471778 4 6 0 -0.267049 2.199375 0.738463 5 1 0 -1.160982 -2.367662 0.862227 6 1 0 0.663806 -1.434992 2.186518 7 6 0 -1.462015 -1.377350 0.519975 8 6 0 -2.200787 1.207628 -0.372913 9 1 0 0.644466 2.188518 1.321219 10 6 0 -2.919404 0.126355 -0.731346 11 6 0 -2.533010 -1.204576 -0.278546 12 1 0 -2.474830 2.209733 -0.704165 13 1 0 -3.801490 0.203187 -1.364652 14 1 0 -3.142419 -2.043123 -0.613702 15 16 0 2.215337 -0.367906 -0.428765 16 8 0 2.242267 1.038379 -0.523533 17 8 0 1.848395 -1.459636 -1.238587 18 1 0 -0.513756 3.184023 0.367399 19 1 0 1.014684 0.332166 2.213749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345871 0.000000 3 C 2.487355 1.486923 0.000000 4 C 2.941804 2.484987 1.343911 0.000000 5 H 2.641281 2.188120 3.497696 4.655348 0.000000 6 H 1.079827 2.137237 3.486313 4.021440 2.439974 7 C 2.443578 1.472701 2.525003 3.777385 1.090172 8 C 3.781283 2.526239 1.472420 2.440914 3.922940 9 H 2.702605 2.772891 2.144393 1.081935 4.922306 10 C 4.220247 2.875241 2.468066 3.673246 3.442621 11 C 3.676150 2.467742 2.871761 4.213760 2.129928 12 H 4.658014 3.498058 2.186811 2.637343 5.013215 13 H 5.306431 3.962299 3.469526 4.571666 4.305872 14 H 4.574463 3.469334 3.959630 5.300462 2.491943 15 S 2.882280 3.182188 3.648533 3.757074 4.131007 16 O 3.327415 3.491672 3.391456 3.039278 5.010345 17 O 3.518920 3.543684 4.196228 4.666068 3.780778 18 H 4.022396 3.486269 2.138070 1.080779 5.611146 19 H 1.080505 2.142905 2.772446 2.702921 3.721453 6 7 8 9 10 6 H 0.000000 7 C 2.701814 0.000000 8 C 4.662619 2.832868 0.000000 9 H 3.725444 4.218372 3.453650 0.000000 10 C 4.877614 2.439449 1.346861 4.600729 0.000000 11 C 4.043422 1.347040 2.436802 4.916166 1.457980 12 H 5.611693 3.923197 1.090433 3.719226 2.130458 13 H 5.935764 3.394563 2.134173 5.560752 1.088603 14 H 4.764283 2.133597 3.392938 5.999267 2.184082 15 S 3.222674 3.929631 4.689092 3.473526 5.167341 16 O 3.994181 4.543826 4.448827 2.697943 5.245742 17 O 3.624252 3.749417 4.925400 4.616392 5.050204 18 H 5.102072 4.661394 2.701902 1.800634 4.042735 19 H 1.801861 3.453310 4.218591 2.092777 4.918637 11 12 13 14 15 11 C 0.000000 12 H 3.441227 0.000000 13 H 2.184139 2.494493 0.000000 14 H 1.089436 4.305885 2.458498 0.000000 15 S 4.823835 5.358894 6.115900 5.616592 0.000000 16 O 5.281490 4.863712 6.158897 6.204726 1.409732 17 O 4.492599 5.695625 5.890846 5.063512 1.407953 18 H 4.873852 2.437888 4.763882 5.932578 4.549509 19 H 4.599918 4.920995 6.001426 5.560394 2.985725 16 17 18 19 16 O 0.000000 17 O 2.628025 0.000000 18 H 3.604609 5.451836 0.000000 19 H 3.081950 3.977971 3.725349 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4979427 0.6943711 0.6018075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6065256397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000529 0.000268 0.000082 Rot= 1.000000 0.000005 -0.000025 -0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126173505544E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-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 -0.000112376 0.000148802 0.000034961 2 6 -0.000083991 0.000077407 -0.000013663 3 6 -0.000194969 0.000071102 0.000030599 4 6 -0.000206051 0.000099927 -0.000029575 5 1 0.000011801 0.000018606 -0.000022335 6 1 -0.000003881 0.000016231 0.000001361 7 6 0.000046524 0.000031663 -0.000098743 8 6 -0.000278474 0.000016313 0.000157608 9 1 -0.000019380 0.000011881 -0.000014589 10 6 -0.000179993 -0.000035402 0.000126679 11 6 -0.000007531 -0.000003939 -0.000043861 12 1 -0.000029654 -0.000014627 0.000029232 13 1 -0.000015387 -0.000009178 0.000021686 14 1 0.000010256 0.000004407 -0.000007887 15 16 0.000456164 -0.000254936 -0.000112463 16 8 0.000548204 -0.000193915 0.000081346 17 8 0.000100987 0.000000224 -0.000150616 18 1 -0.000022955 0.000002890 0.000004096 19 1 -0.000019295 0.000012544 0.000006163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548204 RMS 0.000131337 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 = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020615591 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.43960 # 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 0.395006 -0.451803 1.809886 2 6 0 -0.640554 -0.242521 0.976286 3 6 0 -1.007809 1.107712 0.473197 4 6 0 -0.276431 2.203918 0.736561 5 1 0 -1.152469 -2.366332 0.852078 6 1 0 0.661861 -1.427581 2.187508 7 6 0 -1.459875 -1.376131 0.515204 8 6 0 -2.213903 1.208679 -0.365455 9 1 0 0.638350 2.194364 1.314232 10 6 0 -2.928515 0.125333 -0.725597 11 6 0 -2.533423 -1.205640 -0.280342 12 1 0 -2.494440 2.210829 -0.691046 13 1 0 -3.813709 0.200425 -1.354776 14 1 0 -3.138633 -2.046013 -0.618492 15 16 0 2.223371 -0.372881 -0.430430 16 8 0 2.261289 1.033272 -0.520372 17 8 0 1.851868 -1.460012 -1.244131 18 1 0 -0.527284 3.188387 0.367887 19 1 0 1.006038 0.340861 2.217087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345761 0.000000 3 C 2.487310 1.486978 0.000000 4 C 2.942058 2.484978 1.343853 0.000000 5 H 2.641496 2.188163 3.497636 4.654887 0.000000 6 H 1.079793 2.137220 3.486311 4.021619 2.440578 7 C 2.443597 1.472737 2.524996 3.777075 1.090174 8 C 3.780967 2.526198 1.472479 2.441053 3.922975 9 H 2.703162 2.772763 2.144293 1.081952 4.921440 10 C 4.219899 2.875150 2.468053 3.673142 3.442643 11 C 3.676007 2.467725 2.871744 4.213453 2.129933 12 H 4.657592 3.497973 2.186870 2.637740 5.013234 13 H 5.306012 3.962191 3.469543 4.571652 4.305884 14 H 4.574399 3.469337 3.959567 5.300026 2.491992 15 S 2.892777 3.193416 3.667317 3.775020 4.124920 16 O 3.334450 3.505470 3.417560 3.064362 5.009458 17 O 3.530716 3.553126 4.209534 4.677306 3.773798 18 H 4.022557 3.486275 2.138038 1.080753 5.610722 19 H 1.080504 2.142706 2.772146 2.703270 3.721733 6 7 8 9 10 6 H 0.000000 7 C 2.702038 0.000000 8 C 4.662350 2.832907 0.000000 9 H 3.725808 4.217752 3.453733 0.000000 10 C 4.877347 2.439444 1.346852 4.600469 0.000000 11 C 4.043437 1.347022 2.436857 4.915571 1.458025 12 H 5.611268 3.923219 1.090420 3.719648 2.130471 13 H 5.935394 3.394538 2.134176 5.560596 1.088611 14 H 4.764436 2.133597 3.392959 5.998484 2.184116 15 S 3.225570 3.932815 4.711152 3.485238 5.184329 16 O 3.993317 4.552439 4.481307 2.710689 5.272621 17 O 3.632261 3.750992 4.942113 4.623020 5.063029 18 H 5.102181 4.661144 2.702170 1.800654 4.042761 19 H 1.801865 3.453287 4.217897 2.094234 4.917982 11 12 13 14 15 11 C 0.000000 12 H 3.441286 0.000000 13 H 2.184160 2.494540 0.000000 14 H 1.089427 4.305920 2.458520 0.000000 15 S 4.831470 5.385278 6.134282 5.620126 0.000000 16 O 5.297132 4.902319 6.188332 6.216974 1.409537 17 O 4.497152 5.715888 5.904918 5.063587 1.407828 18 H 4.873630 2.438578 4.764040 5.932203 4.570125 19 H 4.599631 4.920098 6.000657 5.560213 3.000112 16 17 18 19 16 O 0.000000 17 O 2.628292 0.000000 18 H 3.634510 5.465033 0.000000 19 H 3.090108 3.992318 3.725457 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981375 0.6903439 0.5981686 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3264417944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 -0.000031 -0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126814298339E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-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 -0.000101055 0.000133228 0.000024115 2 6 -0.000074703 0.000068289 -0.000019682 3 6 -0.000176193 0.000064770 0.000019714 4 6 -0.000176182 0.000084458 -0.000048870 5 1 0.000010171 0.000019652 -0.000022424 6 1 -0.000003385 0.000014836 0.000000404 7 6 0.000041679 0.000029035 -0.000097833 8 6 -0.000258301 0.000015297 0.000152382 9 1 -0.000018285 0.000009972 -0.000017709 10 6 -0.000173728 -0.000034423 0.000128252 11 6 -0.000012071 0.000001130 -0.000037098 12 1 -0.000026448 -0.000015811 0.000028938 13 1 -0.000013793 -0.000009121 0.000022867 14 1 0.000008675 0.000005099 -0.000006915 15 16 0.000421135 -0.000229158 -0.000089399 16 8 0.000492167 -0.000180150 0.000092981 17 8 0.000097780 0.000010355 -0.000136629 18 1 -0.000019480 0.000001916 0.000001999 19 1 -0.000017983 0.000010625 0.000004907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492167 RMS 0.000120095 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 = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023905224 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 7.70527 # 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 0.390050 -0.445218 1.811160 2 6 0 -0.644067 -0.238839 0.975215 3 6 0 -1.016244 1.110880 0.474228 4 6 0 -0.285098 2.208152 0.733487 5 1 0 -1.143789 -2.365009 0.841273 6 1 0 0.659997 -1.420388 2.188060 7 6 0 -1.457721 -1.374929 0.510111 8 6 0 -2.227268 1.209715 -0.357647 9 1 0 0.633324 2.199772 1.305414 10 6 0 -2.938116 0.124393 -0.719255 11 6 0 -2.534142 -1.206610 -0.281983 12 1 0 -2.514403 2.211903 -0.677266 13 1 0 -3.826740 0.197815 -1.343791 14 1 0 -3.135281 -2.048711 -0.623051 15 16 0 2.231464 -0.377768 -0.431803 16 8 0 2.279894 1.028211 -0.516484 17 8 0 1.855521 -1.460080 -1.249676 18 1 0 -0.539996 3.192412 0.367110 19 1 0 0.997427 0.349310 2.220188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345658 0.000000 3 C 2.487266 1.487025 0.000000 4 C 2.942375 2.484965 1.343799 0.000000 5 H 2.641768 2.188209 3.497540 4.654327 0.000000 6 H 1.079760 2.137203 3.486305 4.021851 2.441267 7 C 2.443635 1.472772 2.524962 3.776693 1.090174 8 C 3.780593 2.526134 1.472536 2.441203 3.923007 9 H 2.703873 2.772649 2.144210 1.081975 4.920445 10 C 4.219496 2.875035 2.468025 3.673012 3.442670 11 C 3.675849 2.467693 2.871694 4.213072 2.129946 12 H 4.657081 3.497855 2.186932 2.638189 5.013249 13 H 5.305518 3.962053 3.469548 4.571626 4.305902 14 H 4.574334 3.469328 3.959464 5.299493 2.492053 15 S 2.902798 3.204322 3.685725 3.791829 4.118516 16 O 3.340722 3.518541 3.442800 3.087697 5.007898 17 O 3.542071 3.562234 4.222406 4.687335 3.766539 18 H 4.022762 3.486274 2.138005 1.080729 5.610198 19 H 1.080503 2.142518 2.771866 2.703783 3.722062 6 7 8 9 10 6 H 0.000000 7 C 2.702278 0.000000 8 C 4.662013 2.832948 0.000000 9 H 3.726303 4.217045 3.453834 0.000000 10 C 4.877012 2.439442 1.346844 4.600181 0.000000 11 C 4.043431 1.347006 2.436909 4.914887 1.458071 12 H 5.610744 3.923240 1.090405 3.720129 2.130492 13 H 5.934927 3.394514 2.134182 5.560422 1.088618 14 H 4.764585 2.133599 3.392974 5.997581 2.184150 15 S 3.228041 3.935940 4.733486 3.495095 5.201860 16 O 3.991774 4.560565 4.513611 2.720856 5.299588 17 O 3.639901 3.752556 4.959101 4.627826 5.076500 18 H 5.102330 4.660824 2.702452 1.800675 4.042760 19 H 1.801867 3.453277 4.217131 2.096089 4.917257 11 12 13 14 15 11 C 0.000000 12 H 3.441347 0.000000 13 H 2.184183 2.494601 0.000000 14 H 1.089417 4.305957 2.458548 0.000000 15 S 4.839465 5.412015 6.153442 5.624107 0.000000 16 O 5.312660 4.940877 6.218117 6.229200 1.409360 17 O 4.502201 5.736493 5.919929 5.064312 1.407710 18 H 4.873329 2.439345 4.764187 5.931720 4.589710 19 H 4.599319 4.919090 5.999791 5.560018 3.014058 16 17 18 19 16 O 0.000000 17 O 2.628547 0.000000 18 H 3.662824 5.477060 0.000000 19 H 3.097580 4.006267 3.725694 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4988821 0.6863637 0.5945524 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0581276138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000519 0.000249 0.000030 Rot= 1.000000 0.000013 -0.000038 -0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127402469399E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091473 0.000118792 0.000015092 2 6 -0.000066512 0.000059785 -0.000024833 3 6 -0.000158707 0.000059832 0.000009648 4 6 -0.000148723 0.000069139 -0.000067046 5 1 0.000008489 0.000020716 -0.000022557 6 1 -0.000003034 0.000013493 -0.000000334 7 6 0.000036371 0.000026415 -0.000097151 8 6 -0.000239034 0.000014713 0.000148227 9 1 -0.000017833 0.000008051 -0.000020936 10 6 -0.000167899 -0.000033792 0.000129757 11 6 -0.000016237 0.000005846 -0.000030803 12 1 -0.000023300 -0.000016990 0.000028810 13 1 -0.000012001 -0.000009142 0.000024157 14 1 0.000007169 0.000005678 -0.000006065 15 16 0.000389568 -0.000205552 -0.000069246 16 8 0.000440904 -0.000166531 0.000103282 17 8 0.000095314 0.000019631 -0.000123854 18 1 -0.000016254 0.000001042 0.000000051 19 1 -0.000016809 0.000008872 0.000003801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440904 RMS 0.000110139 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 = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027832640 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 7.97093 # 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 0.385190 -0.438888 1.812057 2 6 0 -0.647457 -0.235316 0.973766 3 6 0 -1.024428 1.113877 0.474834 4 6 0 -0.292937 2.212017 0.729133 5 1 0 -1.135003 -2.363708 0.829806 6 1 0 0.658163 -1.413471 2.188207 7 6 0 -1.455588 -1.373758 0.504696 8 6 0 -2.240837 1.210736 -0.349477 9 1 0 0.629525 2.204647 1.294594 10 6 0 -2.948202 0.123550 -0.712291 11 6 0 -2.535200 -1.207479 -0.283452 12 1 0 -2.534646 2.212961 -0.662799 13 1 0 -3.840587 0.195389 -1.331637 14 1 0 -3.132430 -2.051193 -0.627357 15 16 0 2.239601 -0.382532 -0.432873 16 8 0 2.297977 1.023243 -0.511836 17 8 0 1.859372 -1.459815 -1.255202 18 1 0 -0.551746 3.196044 0.364948 19 1 0 0.988863 0.357447 2.223049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345560 0.000000 3 C 2.487220 1.487065 0.000000 4 C 2.942766 2.484949 1.343748 0.000000 5 H 2.642108 2.188259 3.497404 4.653651 0.000000 6 H 1.079729 2.137184 3.486293 4.022144 2.442058 7 C 2.443693 1.472804 2.524900 3.776230 1.090171 8 C 3.780146 2.526045 1.472590 2.441368 3.923039 9 H 2.704763 2.772550 2.144142 1.082005 4.919294 10 C 4.219025 2.874892 2.467979 3.672851 3.442704 11 C 3.675672 2.467645 2.871606 4.212603 2.129968 12 H 4.656464 3.497698 2.186997 2.638700 5.013260 13 H 5.304933 3.961878 3.469541 4.571585 4.305927 14 H 4.574267 3.469308 3.959314 5.298844 2.492129 15 S 2.912341 3.214873 3.703655 3.807321 4.111858 16 O 3.346200 3.530802 3.467002 3.109023 5.005676 17 O 3.552968 3.570978 4.234763 4.695995 3.759065 18 H 4.023021 3.486267 2.137972 1.080705 5.609557 19 H 1.080502 2.142339 2.771602 2.704482 3.722448 6 7 8 9 10 6 H 0.000000 7 C 2.702541 0.000000 8 C 4.661598 2.832991 0.000000 9 H 3.726947 4.216232 3.453955 0.000000 10 C 4.876596 2.439444 1.346838 4.599857 0.000000 11 C 4.043402 1.346993 2.436959 4.914094 1.458119 12 H 5.610104 3.923259 1.090389 3.720677 2.130520 13 H 5.934348 3.394490 2.134190 5.560226 1.088624 14 H 4.764734 2.133603 3.392984 5.996531 2.184184 15 S 3.230146 3.939034 4.756026 3.502854 5.219913 16 O 3.989586 4.568172 4.545585 2.728120 5.326539 17 O 3.647207 3.754146 4.976334 4.630579 5.090635 18 H 5.102526 4.660424 2.702754 1.800698 4.042730 19 H 1.801868 3.453281 4.216272 2.098403 4.916443 11 12 13 14 15 11 C 0.000000 12 H 3.441411 0.000000 13 H 2.184208 2.494679 0.000000 14 H 1.089408 4.305997 2.458583 0.000000 15 S 4.847844 5.439015 6.173367 5.628586 0.000000 16 O 5.328027 4.979203 6.248151 6.241380 1.409200 17 O 4.507797 5.757396 5.935914 5.065768 1.407600 18 H 4.872938 2.440207 4.764327 5.931113 4.608074 19 H 4.598974 4.917943 5.998803 5.559804 3.027513 16 17 18 19 16 O 0.000000 17 O 2.628791 0.000000 18 H 3.689273 5.487750 0.000000 19 H 3.104297 4.019759 3.726076 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002010 0.6824409 0.5909738 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8027597602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 -0.000045 -0.000082 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127944718765E-01 A.U. after 13 cycles NFock= 12 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=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083382 0.000105470 0.000007549 2 6 -0.000059281 0.000051942 -0.000029274 3 6 -0.000142387 0.000056466 0.000000335 4 6 -0.000123772 0.000053757 -0.000084245 5 1 0.000006775 0.000021758 -0.000022728 6 1 -0.000002791 0.000012191 -0.000000895 7 6 0.000030628 0.000023808 -0.000096765 8 6 -0.000220612 0.000014554 0.000145106 9 1 -0.000018082 0.000006084 -0.000024289 10 6 -0.000162588 -0.000033432 0.000131296 11 6 -0.000020033 0.000010201 -0.000024871 12 1 -0.000020203 -0.000018126 0.000028821 13 1 -0.000010006 -0.000009225 0.000025576 14 1 0.000005730 0.000006128 -0.000005318 15 16 0.000361292 -0.000184096 -0.000051583 16 8 0.000394226 -0.000153175 0.000112507 17 8 0.000093523 0.000028145 -0.000112277 18 1 -0.000013282 0.000000256 -0.000001772 19 1 -0.000015753 0.000007294 0.000002827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394226 RMS 0.000101445 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 = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032489534 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 8.23657 # 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 0.380420 -0.432872 1.812584 2 6 0 -0.650713 -0.231993 0.971935 3 6 0 -1.032295 1.116672 0.474982 4 6 0 -0.299839 2.215452 0.723405 5 1 0 -1.126186 -2.362450 0.817690 6 1 0 0.656313 -1.406889 2.187980 7 6 0 -1.453511 -1.372634 0.498968 8 6 0 -2.254550 1.211740 -0.340944 9 1 0 0.627072 2.208891 1.281629 10 6 0 -2.958756 0.122819 -0.704682 11 6 0 -2.536631 -1.208236 -0.284731 12 1 0 -2.555066 2.214005 -0.647641 13 1 0 -3.855232 0.193181 -1.318272 14 1 0 -3.130148 -2.053431 -0.631384 15 16 0 2.247760 -0.387133 -0.433630 16 8 0 2.315417 1.018417 -0.506407 17 8 0 1.863435 -1.459191 -1.260690 18 1 0 -0.562390 3.199229 0.361295 19 1 0 0.980368 0.365198 2.225657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345466 0.000000 3 C 2.487173 1.487099 0.000000 4 C 2.943244 2.484928 1.343698 0.000000 5 H 2.642526 2.188313 3.497221 4.652841 0.000000 6 H 1.079698 2.137163 3.486276 4.022507 2.442968 7 C 2.443776 1.472835 2.524805 3.775671 1.090166 8 C 3.779615 2.525927 1.472643 2.441552 3.923069 9 H 2.705857 2.772464 2.144089 1.082044 4.917958 10 C 4.218473 2.874717 2.467915 3.672655 3.442745 11 C 3.675473 2.467578 2.871478 4.212032 2.129999 12 H 4.655721 3.497498 2.187065 2.639284 5.013266 13 H 5.304238 3.961661 3.469520 4.571526 4.305958 14 H 4.574197 3.469275 3.959115 5.298063 2.492222 15 S 2.921391 3.225031 3.720990 3.821313 4.105020 16 O 3.350846 3.542167 3.489979 3.128081 5.002812 17 O 3.563380 3.579326 4.246515 4.703126 3.751450 18 H 4.023343 3.486253 2.137938 1.080682 5.608782 19 H 1.080502 2.142168 2.771352 2.705389 3.722903 6 7 8 9 10 6 H 0.000000 7 C 2.702831 0.000000 8 C 4.661094 2.833037 0.000000 9 H 3.727759 4.215294 3.454099 0.000000 10 C 4.876087 2.439449 1.346834 4.599488 0.000000 11 C 4.043347 1.346981 2.437008 4.913171 1.458168 12 H 5.609330 3.923278 1.090371 3.721305 2.130559 13 H 5.933638 3.394466 2.134202 5.560002 1.088629 14 H 4.764883 2.133610 3.392988 5.995307 2.184219 15 S 3.231942 3.942126 4.778679 3.508287 5.238447 16 O 3.986785 4.575229 4.577046 2.732180 5.353347 17 O 3.654204 3.755799 4.993757 4.631069 5.105432 18 H 5.102777 4.659933 2.703083 1.800723 4.042670 19 H 1.801867 3.453301 4.215302 2.101240 4.915520 11 12 13 14 15 11 C 0.000000 12 H 3.441479 0.000000 13 H 2.184236 2.494776 0.000000 14 H 1.089397 4.306042 2.458623 0.000000 15 S 4.856622 5.466155 6.194019 5.633609 0.000000 16 O 5.343173 5.017070 6.278301 6.253483 1.409058 17 O 4.513985 5.778525 5.952882 5.068039 1.407495 18 H 4.872445 2.441183 4.764460 5.930365 4.625023 19 H 4.598589 4.916628 5.997671 5.559568 3.040410 16 17 18 19 16 O 0.000000 17 O 2.629025 0.000000 18 H 3.713573 5.496940 0.000000 19 H 3.110181 4.032719 3.726618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021150 0.6785890 0.5874505 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5616649703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 -0.000052 -0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128447620556E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076529 0.000093218 0.000001173 2 6 -0.000052914 0.000044797 -0.000033152 3 6 -0.000127077 0.000054789 -0.000008288 4 6 -0.000101426 0.000038130 -0.000100574 5 1 0.000005049 0.000022721 -0.000022920 6 1 -0.000002637 0.000010925 -0.000001311 7 6 0.000024499 0.000021239 -0.000096710 8 6 -0.000202991 0.000014794 0.000142964 9 1 -0.000019054 0.000004052 -0.000027759 10 6 -0.000157832 -0.000033212 0.000132905 11 6 -0.000023484 0.000014147 -0.000019174 12 1 -0.000017183 -0.000019165 0.000028940 13 1 -0.000007816 -0.000009345 0.000027119 14 1 0.000004358 0.000006439 -0.000004655 15 16 0.000336163 -0.000164736 -0.000036030 16 8 0.000351906 -0.000140193 0.000120893 17 8 0.000092339 0.000035960 -0.000101896 18 1 -0.000010582 -0.000000462 -0.000003490 19 1 -0.000014789 0.000005900 0.000001966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351906 RMS 0.000093989 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 = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037921133 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 8.50219 # 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 0.375742 -0.427231 1.812745 2 6 0 -0.653826 -0.228906 0.969720 3 6 0 -1.039781 1.119235 0.474640 4 6 0 -0.305709 2.218399 0.716234 5 1 0 -1.117428 -2.361252 0.804960 6 1 0 0.654410 -1.400707 2.187408 7 6 0 -1.451533 -1.371572 0.492948 8 6 0 -2.268325 1.212725 -0.332063 9 1 0 0.626053 2.212409 1.266423 10 6 0 -2.969743 0.122217 -0.696421 11 6 0 -2.538464 -1.208871 -0.285796 12 1 0 -2.575533 2.215041 -0.631815 13 1 0 -3.870627 0.191224 -1.303681 14 1 0 -3.128504 -2.055397 -0.635095 15 16 0 2.255909 -0.391530 -0.434065 16 8 0 2.332088 1.013786 -0.500184 17 8 0 1.867718 -1.458191 -1.266115 18 1 0 -0.571794 3.201915 0.356067 19 1 0 0.971979 0.372489 2.227995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345375 0.000000 3 C 2.487124 1.487128 0.000000 4 C 2.943819 2.484903 1.343649 0.000000 5 H 2.643033 2.188372 3.496989 4.651877 0.000000 6 H 1.079669 2.137139 3.486254 4.022948 2.444017 7 C 2.443886 1.472866 2.524677 3.775005 1.090158 8 C 3.778987 2.525776 1.472695 2.441755 3.923098 9 H 2.707180 2.772389 2.144051 1.082093 4.916406 10 C 4.217828 2.874505 2.467829 3.672418 3.442794 11 C 3.675246 2.467491 2.871305 4.211347 2.130041 12 H 4.654836 3.497249 2.187137 2.639953 5.013267 13 H 5.303418 3.961397 3.469484 4.571448 4.305997 14 H 4.574121 3.469226 3.958859 5.297131 2.492335 15 S 2.929925 3.234751 3.737610 3.833640 4.098095 16 O 3.354618 3.552546 3.511538 3.144636 4.999344 17 O 3.573269 3.587239 4.257570 4.708588 3.743790 18 H 4.023734 3.486235 2.137903 1.080660 5.607856 19 H 1.080501 2.142003 2.771112 2.706528 3.723438 6 7 8 9 10 6 H 0.000000 7 C 2.703154 0.000000 8 C 4.660487 2.833087 0.000000 9 H 3.728756 4.214208 3.454266 0.000000 10 C 4.875474 2.439460 1.346830 4.599066 0.000000 11 C 4.043264 1.346971 2.437056 4.912098 1.458221 12 H 5.608403 3.923297 1.090351 3.722025 2.130607 13 H 5.932783 3.394440 2.134216 5.559744 1.088632 14 H 4.765037 2.133619 3.392987 5.993884 2.184255 15 S 3.233475 3.945245 4.801326 3.511209 5.257395 16 O 3.983407 4.581706 4.607781 2.732792 5.379852 17 O 3.660907 3.757556 5.011297 4.629124 5.120866 18 H 5.103089 4.659341 2.703446 1.800752 4.042577 19 H 1.801866 3.453339 4.214198 2.104659 4.914470 11 12 13 14 15 11 C 0.000000 12 H 3.441552 0.000000 13 H 2.184266 2.494896 0.000000 14 H 1.089387 4.306092 2.458671 0.000000 15 S 4.865803 5.493282 6.215326 5.639217 0.000000 16 O 5.358026 5.054215 6.308398 6.265473 1.408931 17 O 4.520799 5.799780 5.970812 5.071201 1.407397 18 H 4.871839 2.442294 4.764590 5.929460 4.640373 19 H 4.598158 4.915115 5.996368 5.559305 3.052665 16 17 18 19 16 O 0.000000 17 O 2.629251 0.000000 18 H 3.735453 5.504479 0.000000 19 H 3.115143 4.045064 3.727332 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5046368 0.6748244 0.5840023 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3362263859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 -0.000059 -0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128917559588E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070675 0.000081995 -0.000004321 2 6 -0.000047313 0.000038374 -0.000036598 3 6 -0.000112630 0.000054829 -0.000016251 4 6 -0.000081769 0.000022159 -0.000116088 5 1 0.000003348 0.000023533 -0.000023110 6 1 -0.000002545 0.000009692 -0.000001622 7 6 0.000018032 0.000018725 -0.000096956 8 6 -0.000186185 0.000015374 0.000141669 9 1 -0.000020705 0.000001945 -0.000031297 10 6 -0.000153625 -0.000032979 0.000134601 11 6 -0.000026615 0.000017644 -0.000013634 12 1 -0.000014272 -0.000020037 0.000029120 13 1 -0.000005467 -0.000009466 0.000028757 14 1 0.000003050 0.000006597 -0.000004047 15 16 0.000314037 -0.000147359 -0.000022270 16 8 0.000313680 -0.000127718 0.000128655 17 8 0.000091703 0.000043122 -0.000092694 18 1 -0.000008163 -0.000001136 -0.000005116 19 1 -0.000013886 0.000004704 0.000001201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314037 RMS 0.000087740 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 = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044284314 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 8.76780 # 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 0.371167 -0.422021 1.812542 2 6 0 -0.656783 -0.226094 0.967127 3 6 0 -1.046823 1.121537 0.473789 4 6 0 -0.310478 2.220805 0.707590 5 1 0 -1.108827 -2.360133 0.791678 6 1 0 0.652429 -1.394985 2.186514 7 6 0 -1.449696 -1.370589 0.486669 8 6 0 -2.282067 1.213691 -0.322865 9 1 0 0.626511 2.215118 1.248950 10 6 0 -2.981104 0.121758 -0.687521 11 6 0 -2.540721 -1.209377 -0.286627 12 1 0 -2.595891 2.216072 -0.615377 13 1 0 -3.886692 0.189551 -1.287886 14 1 0 -3.127561 -2.057065 -0.638452 15 16 0 2.264013 -0.395686 -0.434174 16 8 0 2.347862 1.009400 -0.493176 17 8 0 1.872221 -1.456804 -1.271450 18 1 0 -0.579854 3.204058 0.349221 19 1 0 0.963747 0.379249 2.230030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345287 0.000000 3 C 2.487072 1.487152 0.000000 4 C 2.944501 2.484874 1.343599 0.000000 5 H 2.643638 2.188435 3.496701 4.650744 0.000000 6 H 1.079640 2.137112 3.486225 4.023474 2.445220 7 C 2.444026 1.472895 2.524512 3.774219 1.090146 8 C 3.778249 2.525590 1.472745 2.441983 3.923126 9 H 2.708752 2.772325 2.144025 1.082151 4.914613 10 C 4.217077 2.874253 2.467720 3.672136 3.442852 11 C 3.674987 2.467381 2.871084 4.210535 2.130094 12 H 4.653789 3.496945 2.187213 2.640715 5.013263 13 H 5.302456 3.961080 3.469432 4.571349 4.306043 14 H 4.574040 3.469162 3.958543 5.296033 2.492470 15 S 2.937906 3.243987 3.753398 3.844171 4.091187 16 O 3.357472 3.561856 3.531498 3.158498 4.995327 17 O 3.582589 3.594681 4.267846 4.712279 3.736195 18 H 4.024201 3.486210 2.137866 1.080638 5.606763 19 H 1.080501 2.141841 2.770879 2.707914 3.724062 6 7 8 9 10 6 H 0.000000 7 C 2.703516 0.000000 8 C 4.659769 2.833141 0.000000 9 H 3.729953 4.212957 3.454459 0.000000 10 C 4.874746 2.439474 1.346828 4.598583 0.000000 11 C 4.043152 1.346964 2.437104 4.910858 1.458278 12 H 5.607308 3.923315 1.090328 3.722847 2.130668 13 H 5.931765 3.394412 2.134233 5.559448 1.088634 14 H 4.765198 2.133631 3.392979 5.992237 2.184291 15 S 3.234781 3.948420 4.823829 3.511498 5.276664 16 O 3.979485 4.587579 4.637562 2.729800 5.405881 17 O 3.667319 3.759461 5.028863 4.624632 5.136885 18 H 5.103466 4.658638 2.703847 1.800786 4.042451 19 H 1.801866 3.453397 4.212942 2.108711 4.913274 11 12 13 14 15 11 C 0.000000 12 H 3.441631 0.000000 13 H 2.184298 2.495040 0.000000 14 H 1.089375 4.306148 2.458725 0.000000 15 S 4.875380 5.520215 6.237187 5.645439 0.000000 16 O 5.372511 5.090351 6.338247 6.277306 1.408822 17 O 4.528261 5.821036 5.989644 5.075315 1.407303 18 H 4.871110 2.443557 4.764720 5.928383 4.653971 19 H 4.597673 4.913378 5.994872 5.559013 3.064180 16 17 18 19 16 O 0.000000 17 O 2.629468 0.000000 18 H 3.754687 5.510252 0.000000 19 H 3.119089 4.056696 3.728229 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5077684 0.6711643 0.5806501 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1277391326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 -0.000065 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129360619885E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065572 0.000071729 -0.000009204 2 6 -0.000042416 0.000032682 -0.000039731 3 6 -0.000098954 0.000056428 -0.000023576 4 6 -0.000064812 0.000005901 -0.000130788 5 1 0.000001705 0.000024113 -0.000023256 6 1 -0.000002497 0.000008502 -0.000001857 7 6 0.000011326 0.000016310 -0.000097439 8 6 -0.000170228 0.000016196 0.000141045 9 1 -0.000022927 -0.000000222 -0.000034806 10 6 -0.000149961 -0.000032538 0.000136399 11 6 -0.000029474 0.000020626 -0.000008179 12 1 -0.000011512 -0.000020668 0.000029291 13 1 -0.000003020 -0.000009545 0.000030433 14 1 0.000001813 0.000006604 -0.000003477 15 16 0.000294763 -0.000131786 -0.000010045 16 8 0.000279254 -0.000115940 0.000135964 17 8 0.000091551 0.000049695 -0.000084622 18 1 -0.000006028 -0.000001791 -0.000006667 19 1 -0.000013011 0.000003706 0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294763 RMS 0.000082651 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 = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051094544 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 9.03340 # 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 0.366719 -0.417290 1.811970 2 6 0 -0.659573 -0.223584 0.964169 3 6 0 -1.053367 1.123556 0.472419 4 6 0 -0.314113 2.222631 0.697492 5 1 0 -1.100492 -2.359107 0.777938 6 1 0 0.650361 -1.389774 2.185313 7 6 0 -1.448044 -1.369697 0.480181 8 6 0 -2.295669 1.214639 -0.313401 9 1 0 0.628431 2.216956 1.229261 10 6 0 -2.992768 0.121455 -0.678016 11 6 0 -2.543417 -1.209746 -0.287198 12 1 0 -2.615966 2.217103 -0.598417 13 1 0 -3.903319 0.188186 -1.270948 14 1 0 -3.127373 -2.058415 -0.641409 15 16 0 2.272036 -0.399570 -0.433959 16 8 0 2.362625 1.005301 -0.485409 17 8 0 1.876936 -1.455026 -1.276672 18 1 0 -0.586506 3.205626 0.340763 19 1 0 0.955736 0.385421 2.231722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345200 0.000000 3 C 2.487015 1.487171 0.000000 4 C 2.945297 2.484840 1.343548 0.000000 5 H 2.644349 2.188504 3.496356 4.649429 0.000000 6 H 1.079613 2.137082 3.486191 4.024089 2.446589 7 C 2.444198 1.472924 2.524310 3.773307 1.090131 8 C 3.777393 2.525367 1.472794 2.442236 3.923153 9 H 2.710589 2.772267 2.144010 1.082220 4.912557 10 C 4.216210 2.873956 2.467587 3.671806 3.442920 11 C 3.674695 2.467246 2.870813 4.209587 2.130159 12 H 4.652569 3.496585 2.187293 2.641579 5.013254 13 H 5.301339 3.960706 3.469362 4.571227 4.306097 14 H 4.573952 3.469082 3.958164 5.294757 2.492631 15 S 2.945292 3.252701 3.768254 3.852828 4.084412 16 O 3.359368 3.570030 3.549707 3.169554 4.990838 17 O 3.591289 3.601623 4.277275 4.714146 3.728788 18 H 4.024750 3.486181 2.137828 1.080617 5.605494 19 H 1.080500 2.141682 2.770647 2.709561 3.724782 6 7 8 9 10 6 H 0.000000 7 C 2.703920 0.000000 8 C 4.658930 2.833201 0.000000 9 H 3.731356 4.211526 3.454679 0.000000 10 C 4.873895 2.439492 1.346827 4.598034 0.000000 11 C 4.043011 1.346958 2.437152 4.909435 1.458338 12 H 5.606033 3.923333 1.090302 3.723778 2.130741 13 H 5.930573 3.394381 2.134254 5.559111 1.088634 14 H 4.765366 2.133645 3.392964 5.990348 2.184329 15 S 3.235881 3.951683 4.846043 3.509123 5.296149 16 O 3.975046 4.592840 4.666166 2.723165 5.431254 17 O 3.673429 3.761556 5.046348 4.617566 5.153416 18 H 5.103911 4.657817 2.704292 1.800825 4.042291 19 H 1.801868 3.453476 4.211518 2.113428 4.911918 11 12 13 14 15 11 C 0.000000 12 H 3.441716 0.000000 13 H 2.184333 2.495211 0.000000 14 H 1.089362 4.306210 2.458786 0.000000 15 S 4.885336 5.546764 6.259474 5.652294 0.000000 16 O 5.386554 5.125193 6.367637 6.288940 1.408728 17 O 4.536379 5.842151 6.009286 5.080428 1.407215 18 H 4.870251 2.444984 4.764851 5.927124 4.665715 19 H 4.597129 4.911395 5.993164 5.558687 3.074852 16 17 18 19 16 O 0.000000 17 O 2.629676 0.000000 18 H 3.771123 5.514192 0.000000 19 H 3.121921 4.067515 3.729316 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5114986 0.6676256 0.5774133 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9372362442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 -0.000072 -0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129782434091E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-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 -0.000060990 0.000062338 -0.000013712 2 6 -0.000038153 0.000027716 -0.000042662 3 6 -0.000086002 0.000059258 -0.000030294 4 6 -0.000050486 -0.000010420 -0.000144604 5 1 0.000000164 0.000024385 -0.000023320 6 1 -0.000002474 0.000007364 -0.000002053 7 6 0.000004452 0.000014021 -0.000098027 8 6 -0.000155201 0.000017130 0.000140829 9 1 -0.000025525 -0.000002406 -0.000038146 10 6 -0.000146768 -0.000031706 0.000138246 11 6 -0.000032124 0.000023036 -0.000002748 12 1 -0.000008967 -0.000020995 0.000029394 13 1 -0.000000569 -0.000009541 0.000032071 14 1 0.000000656 0.000006464 -0.000002920 15 16 0.000278164 -0.000117796 0.000000921 16 8 0.000248326 -0.000104991 0.000142912 17 8 0.000091814 0.000055673 -0.000077653 18 1 -0.000004183 -0.000002442 -0.000008132 19 1 -0.000012133 0.000002910 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278164 RMS 0.000078644 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 = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058118905 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 9.29900 # 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 0.362425 -0.413072 1.811019 2 6 0 -0.662187 -0.221398 0.960866 3 6 0 -1.059378 1.125281 0.470538 4 6 0 -0.316628 2.223857 0.686008 5 1 0 -1.092528 -2.358187 0.763852 6 1 0 0.648214 -1.385110 2.183812 7 6 0 -1.446620 -1.368904 0.473541 8 6 0 -2.309025 1.215569 -0.303732 9 1 0 0.631735 2.217886 1.207493 10 6 0 -3.004651 0.121316 -0.667957 11 6 0 -2.546556 -1.209973 -0.287490 12 1 0 -2.635588 2.218138 -0.581054 13 1 0 -3.920375 0.187147 -1.252966 14 1 0 -3.127978 -2.059435 -0.643923 15 16 0 2.279944 -0.403158 -0.433430 16 8 0 2.376293 1.001520 -0.476929 17 8 0 1.881852 -1.452866 -1.281757 18 1 0 -0.591745 3.206606 0.330756 19 1 0 0.948020 0.390965 2.233017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345113 0.000000 3 C 2.486955 1.487188 0.000000 4 C 2.946211 2.484801 1.343494 0.000000 5 H 2.645169 2.188578 3.495952 4.647925 0.000000 6 H 1.079586 2.137048 3.486150 4.024796 2.448131 7 C 2.444404 1.472953 2.524069 3.772262 1.090111 8 C 3.776413 2.525106 1.472842 2.442515 3.923179 9 H 2.712695 2.772214 2.144004 1.082301 4.910229 10 C 4.215222 2.873613 2.467429 3.671426 3.442997 11 C 3.674365 2.467087 2.870490 4.208500 2.130237 12 H 4.651168 3.496164 2.187377 2.642547 5.013238 13 H 5.300061 3.960271 3.469274 4.571083 4.306158 14 H 4.573857 3.468984 3.957720 5.293298 2.492817 15 S 2.952038 3.260865 3.782111 3.859604 4.077891 16 O 3.360274 3.577031 3.566069 3.177791 4.985970 17 O 3.599318 3.608048 4.285816 4.714203 3.721701 18 H 4.025381 3.486146 2.137787 1.080596 5.604041 19 H 1.080499 2.141524 2.770415 2.711469 3.725603 6 7 8 9 10 6 H 0.000000 7 C 2.704371 0.000000 8 C 4.657968 2.833266 0.000000 9 H 3.732968 4.209907 3.454926 0.000000 10 C 4.872918 2.439515 1.346828 4.597415 0.000000 11 C 4.042840 1.346953 2.437200 4.907823 1.458403 12 H 5.604572 3.923351 1.090273 3.724822 2.130827 13 H 5.929202 3.394345 2.134278 5.558728 1.088632 14 H 4.765545 2.133664 3.392944 5.988210 2.184368 15 S 3.236777 3.955066 4.867827 3.504154 5.315734 16 O 3.970114 4.597497 4.693402 2.712989 5.455806 17 O 3.679215 3.763887 5.063648 4.607991 5.170369 18 H 5.104427 4.656876 2.704784 1.800872 4.042098 19 H 1.801873 3.453578 4.209918 2.118815 4.910394 11 12 13 14 15 11 C 0.000000 12 H 3.441810 0.000000 13 H 2.184369 2.495409 0.000000 14 H 1.089349 4.306278 2.458853 0.000000 15 S 4.895646 5.572741 6.282042 5.659787 0.000000 16 O 5.400096 5.158484 6.396364 6.300344 1.408651 17 O 4.545147 5.862979 6.029619 5.086566 1.407133 18 H 4.869259 2.446581 4.764985 5.925679 4.675572 19 H 4.596522 4.909154 5.991234 5.558327 3.084574 16 17 18 19 16 O 0.000000 17 O 2.629873 0.000000 18 H 3.784707 5.516300 0.000000 19 H 3.123548 4.077425 3.730591 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5158029 0.6642216 0.5743073 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7652974957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000439 0.000133 -0.000154 Rot= 1.000000 0.000041 -0.000078 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130188012053E-01 A.U. after 14 cycles NFock= 13 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=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056700 0.000053731 -0.000018054 2 6 -0.000034486 0.000023425 -0.000045478 3 6 -0.000073808 0.000062826 -0.000036443 4 6 -0.000038644 -0.000026397 -0.000157367 5 1 -0.000001241 0.000024301 -0.000023264 6 1 -0.000002453 0.000006288 -0.000002244 7 6 -0.000002482 0.000011894 -0.000098555 8 6 -0.000141210 0.000018037 0.000140727 9 1 -0.000028263 -0.000004535 -0.000041148 10 6 -0.000143956 -0.000030344 0.000140071 11 6 -0.000034646 0.000024851 0.000002675 12 1 -0.000006694 -0.000020975 0.000029373 13 1 0.000001781 -0.000009415 0.000033589 14 1 -0.000000418 0.000006202 -0.000002349 15 16 0.000264003 -0.000105130 0.000010783 16 8 0.000220604 -0.000095088 0.000149517 17 8 0.000092453 0.000061122 -0.000071664 18 1 -0.000002616 -0.000003102 -0.000009502 19 1 -0.000011225 0.000002311 -0.000000668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264003 RMS 0.000075606 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 31 Maximum DWI gradient std dev = 0.064831852 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 9.56460 # 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 0.358323 -0.409382 1.809675 2 6 0 -0.664624 -0.219544 0.957242 3 6 0 -1.064842 1.126709 0.468166 4 6 0 -0.318082 2.224484 0.673254 5 1 0 -1.085036 -2.357378 0.749551 6 1 0 0.646013 -1.381009 2.182002 7 6 0 -1.445463 -1.368216 0.466814 8 6 0 -2.322041 1.216485 -0.293932 9 1 0 0.636284 2.217908 1.183858 10 6 0 -3.016666 0.121346 -0.657413 11 6 0 -2.550135 -1.210058 -0.287481 12 1 0 -2.654599 2.219182 -0.563424 13 1 0 -3.937722 0.186443 -1.234066 14 1 0 -3.129400 -2.060121 -0.645947 15 16 0 2.287713 -0.406441 -0.432603 16 8 0 2.388824 0.998074 -0.467798 17 8 0 1.886955 -1.450343 -1.286691 18 1 0 -0.595621 3.207004 0.319314 19 1 0 0.940676 0.395862 2.233851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345028 0.000000 3 C 2.486890 1.487201 0.000000 4 C 2.947241 2.484756 1.343437 0.000000 5 H 2.646099 2.188657 3.495490 4.646236 0.000000 6 H 1.079561 2.137010 3.486103 4.025591 2.449846 7 C 2.444643 1.472982 2.523791 3.771087 1.090087 8 C 3.775308 2.524806 1.472889 2.442819 3.923205 9 H 2.715062 2.772163 2.144006 1.082393 4.907627 10 C 4.214113 2.873224 2.467245 3.670997 3.443082 11 C 3.674000 2.466902 2.870118 4.207274 2.130327 12 H 4.649585 3.495684 2.187464 2.643617 5.013216 13 H 5.298619 3.959776 3.469168 4.570916 4.306225 14 H 4.573754 3.468870 3.957212 5.291658 2.493030 15 S 2.958101 3.268470 3.794939 3.864564 4.071741 16 O 3.360171 3.582859 3.580557 3.183304 4.980834 17 O 3.606633 3.613954 4.293464 4.712529 3.715067 18 H 4.026093 3.486107 2.137745 1.080576 5.602408 19 H 1.080499 2.141365 2.770178 2.713631 3.726525 6 7 8 9 10 6 H 0.000000 7 C 2.704868 0.000000 8 C 4.656884 2.833337 0.000000 9 H 3.734781 4.208100 3.455198 0.000000 10 C 4.871814 2.439541 1.346830 4.596726 0.000000 11 C 4.042640 1.346950 2.437249 4.906022 1.458471 12 H 5.602926 3.923369 1.090240 3.725977 2.130926 13 H 5.927652 3.394305 2.134306 5.558303 1.088627 14 H 4.765736 2.133685 3.392917 5.985824 2.184408 15 S 3.237456 3.958606 4.889064 3.496765 5.335310 16 O 3.964703 4.601585 4.719129 2.699510 5.479410 17 O 3.684641 3.766502 5.080668 4.596070 5.187649 18 H 5.105010 4.655816 2.705321 1.800926 4.041874 19 H 1.801884 3.453701 4.208138 2.124851 4.908699 11 12 13 14 15 11 C 0.000000 12 H 3.441911 0.000000 13 H 2.184407 2.495635 0.000000 14 H 1.089335 4.306354 2.458926 0.000000 15 S 4.906285 5.597987 6.304751 5.667917 0.000000 16 O 5.413103 5.190025 6.424258 6.311504 1.408590 17 O 4.554550 5.883387 6.050512 5.093741 1.407056 18 H 4.868138 2.448348 4.765125 5.924050 4.683586 19 H 4.595852 4.906653 5.989079 5.557932 3.093247 16 17 18 19 16 O 0.000000 17 O 2.630058 0.000000 18 H 3.795501 5.516640 0.000000 19 H 3.123892 4.086336 3.732047 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206455 0.6609599 0.5713416 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6119151262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_IRC.chk" B after Tr= -0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 -0.000083 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130581568237E-01 A.U. after 14 cycles NFock= 13 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=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052496 0.000045822 -0.000022405 2 6 -0.000031384 0.000019732 -0.000048246 3 6 -0.000062500 0.000066528 -0.000042057 4 6 -0.000029074 -0.000041497 -0.000168844 5 1 -0.000002487 0.000023849 -0.000023065 6 1 -0.000002425 0.000005297 -0.000002449 7 6 -0.000009389 0.000009969 -0.000098846 8 6 -0.000128349 0.000018777 0.000140427 9 1 -0.000030876 -0.000006527 -0.000043634 10 6 -0.000141423 -0.000028371 0.000141806 11 6 -0.000037111 0.000026078 0.000008106 12 1 -0.000004720 -0.000020603 0.000029166 13 1 0.000003945 -0.000009150 0.000034897 14 1 -0.000001399 0.000005845 -0.000001751 15 16 0.000252028 -0.000093545 0.000019697 16 8 0.000195843 -0.000086363 0.000155700 17 8 0.000093405 0.000066043 -0.000066547 18 1 -0.000001320 -0.000003757 -0.000010757 19 1 -0.000010269 0.000001875 -0.000001199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252028 RMS 0.000073383 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 = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070755272 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 9.83022 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00765 -9.83022 2 -0.00761 -9.56460 3 -0.00757 -9.29900 4 -0.00753 -9.03340 5 -0.00748 -8.76780 6 -0.00744 -8.50219 7 -0.00739 -8.23657 8 -0.00733 -7.97093 9 -0.00727 -7.70527 10 -0.00721 -7.43960 11 -0.00714 -7.17392 12 -0.00706 -6.90823 13 -0.00698 -6.64254 14 -0.00689 -6.37684 15 -0.00679 -6.11113 16 -0.00667 -5.84543 17 -0.00655 -5.57972 18 -0.00642 -5.31401 19 -0.00627 -5.04830 20 -0.00611 -4.78260 21 -0.00594 -4.51689 22 -0.00574 -4.25118 23 -0.00553 -3.98548 24 -0.00529 -3.71977 25 -0.00503 -3.45406 26 -0.00474 -3.18836 27 -0.00442 -2.92265 28 -0.00407 -2.65694 29 -0.00369 -2.39123 30 -0.00327 -2.12553 31 -0.00282 -1.85982 32 -0.00235 -1.59412 33 -0.00185 -1.32841 34 -0.00135 -1.06271 35 -0.00087 -0.79701 36 -0.00045 -0.53133 37 -0.00013 -0.26568 38 0.00000 0.00000 39 -0.00017 0.26568 40 -0.00079 0.53129 41 -0.00205 0.79695 42 -0.00413 1.06263 43 -0.00718 1.32833 44 -0.01123 1.59404 45 -0.01617 1.85976 46 -0.02181 2.12547 47 -0.02787 2.39119 48 -0.03407 2.65691 49 -0.04010 2.92261 50 -0.04566 3.18826 51 -0.05050 3.45378 52 -0.05441 3.71895 53 -0.05739 3.98347 54 -0.05961 4.24777 55 -0.06130 4.51226 56 -0.06261 4.77678 57 -0.06369 5.04168 58 -0.06461 5.30696 59 -0.06541 5.57241 60 -0.06612 5.83792 61 -0.06676 6.10346 62 -0.06732 6.36901 63 -0.06783 6.63458 64 -0.06828 6.90017 65 -0.06869 7.16579 66 -0.06906 7.43143 67 -0.06940 7.69709 68 -0.06971 7.96277 69 -0.06999 8.22847 70 -0.07024 8.49417 71 -0.07046 8.75989 72 -0.07067 9.02561 73 -0.07085 9.29133 74 -0.07101 9.55706 75 -0.07115 9.82280 76 -0.07127 10.08853 77 -0.07138 10.35426 78 -0.07147 10.61998 79 -0.07155 10.88570 80 -0.07161 11.15142 81 -0.07167 11.41713 82 -0.07172 11.68284 83 -0.07176 11.94856 84 -0.07180 12.21427 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358323 -0.409382 1.809675 2 6 0 -0.664624 -0.219544 0.957242 3 6 0 -1.064842 1.126709 0.468166 4 6 0 -0.318082 2.224484 0.673254 5 1 0 -1.085036 -2.357378 0.749551 6 1 0 0.646013 -1.381009 2.182002 7 6 0 -1.445463 -1.368216 0.466814 8 6 0 -2.322041 1.216485 -0.293932 9 1 0 0.636284 2.217908 1.183858 10 6 0 -3.016666 0.121346 -0.657413 11 6 0 -2.550135 -1.210058 -0.287481 12 1 0 -2.654599 2.219182 -0.563424 13 1 0 -3.937722 0.186443 -1.234066 14 1 0 -3.129400 -2.060121 -0.645947 15 16 0 2.287713 -0.406441 -0.432603 16 8 0 2.388824 0.998074 -0.467798 17 8 0 1.886955 -1.450343 -1.286691 18 1 0 -0.595621 3.207004 0.319314 19 1 0 0.940676 0.395862 2.233851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345028 0.000000 3 C 2.486890 1.487201 0.000000 4 C 2.947241 2.484756 1.343437 0.000000 5 H 2.646099 2.188657 3.495490 4.646236 0.000000 6 H 1.079561 2.137010 3.486103 4.025591 2.449846 7 C 2.444643 1.472982 2.523791 3.771087 1.090087 8 C 3.775308 2.524806 1.472889 2.442819 3.923205 9 H 2.715062 2.772163 2.144006 1.082393 4.907627 10 C 4.214113 2.873224 2.467245 3.670997 3.443082 11 C 3.674000 2.466902 2.870118 4.207274 2.130327 12 H 4.649585 3.495684 2.187464 2.643617 5.013216 13 H 5.298619 3.959776 3.469168 4.570916 4.306225 14 H 4.573754 3.468870 3.957212 5.291658 2.493030 15 S 2.958101 3.268470 3.794939 3.864564 4.071741 16 O 3.360171 3.582859 3.580557 3.183304 4.980834 17 O 3.606633 3.613954 4.293464 4.712529 3.715067 18 H 4.026093 3.486107 2.137745 1.080576 5.602408 19 H 1.080499 2.141365 2.770178 2.713631 3.726525 6 7 8 9 10 6 H 0.000000 7 C 2.704868 0.000000 8 C 4.656884 2.833337 0.000000 9 H 3.734781 4.208100 3.455198 0.000000 10 C 4.871814 2.439541 1.346830 4.596726 0.000000 11 C 4.042640 1.346950 2.437249 4.906022 1.458471 12 H 5.602926 3.923369 1.090240 3.725977 2.130926 13 H 5.927652 3.394305 2.134306 5.558303 1.088627 14 H 4.765736 2.133685 3.392917 5.985824 2.184408 15 S 3.237456 3.958606 4.889064 3.496765 5.335310 16 O 3.964703 4.601585 4.719129 2.699510 5.479410 17 O 3.684641 3.766502 5.080668 4.596070 5.187649 18 H 5.105010 4.655816 2.705321 1.800926 4.041874 19 H 1.801884 3.453701 4.208138 2.124851 4.908699 11 12 13 14 15 11 C 0.000000 12 H 3.441911 0.000000 13 H 2.184407 2.495635 0.000000 14 H 1.089335 4.306354 2.458926 0.000000 15 S 4.906285 5.597987 6.304751 5.667917 0.000000 16 O 5.413103 5.190025 6.424258 6.311504 1.408590 17 O 4.554550 5.883387 6.050512 5.093741 1.407056 18 H 4.868138 2.448348 4.765125 5.924050 4.683586 19 H 4.595852 4.906653 5.989079 5.557932 3.093247 16 17 18 19 16 O 0.000000 17 O 2.630058 0.000000 18 H 3.795501 5.516640 0.000000 19 H 3.123892 4.086336 3.732047 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206455 0.6609599 0.5713416 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18659 -1.11843 -1.09018 -1.01278 -0.99030 Alpha occ. eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60557 -0.59299 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54125 -0.52735 -0.52364 -0.50841 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43998 -0.42682 Alpha occ. eigenvalues -- -0.40058 -0.39697 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03972 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19573 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22045 0.22288 0.22488 Alpha virt. eigenvalues -- 0.22668 0.22791 0.23884 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.428335 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.901488 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.984095 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.317296 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.843953 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839114 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.194931 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.148147 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.834800 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.155990 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.110235 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849569 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 0.850885 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853629 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.855095 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.582263 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.571772 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843924 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834479 Mulliken charges: 1 1 C -0.428335 2 C 0.098512 3 C 0.015905 4 C -0.317296 5 H 0.156047 6 H 0.160886 7 C -0.194931 8 C -0.148147 9 H 0.165200 10 C -0.155990 11 C -0.110235 12 H 0.150431 13 H 0.149115 14 H 0.146371 15 S 1.144905 16 O -0.582263 17 O -0.571772 18 H 0.156076 19 H 0.165521 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.101928 2 C 0.098512 3 C 0.015905 4 C 0.003980 7 C -0.038884 8 C 0.002284 10 C -0.006875 11 C 0.036136 15 S 1.144905 16 O -0.582263 17 O -0.571772 APT charges: 1 1 C -0.428335 2 C 0.098512 3 C 0.015905 4 C -0.317296 5 H 0.156047 6 H 0.160886 7 C -0.194931 8 C -0.148147 9 H 0.165200 10 C -0.155990 11 C -0.110235 12 H 0.150431 13 H 0.149115 14 H 0.146371 15 S 1.144905 16 O -0.582263 17 O -0.571772 18 H 0.156076 19 H 0.165521 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.101928 2 C 0.098512 3 C 0.015905 4 C 0.003980 7 C -0.038884 8 C 0.002284 10 C -0.006875 11 C 0.036136 15 S 1.144905 16 O -0.582263 17 O -0.571772 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.2629 Z= 1.4869 Tot= 1.5154 N-N= 3.286119151262D+02 E-N=-5.858641260497D+02 KE=-3.419243621658D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.539 17.862 120.045 34.992 10.025 44.922 This type of calculation cannot be archived. TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Job cpu time: 0 days 0 hours 6 minutes 53.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 14 18:32:42 2017.