Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5264. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exe rcise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.21697 -1.28275 1.58566 C 0.27023 0.09747 1.45667 C -0.77588 0.80065 0.68217 C -1.41978 -0.00378 -0.38993 C -0.90403 -1.39155 -0.53593 C -0.39475 -2.0557 0.57746 H 0.74711 -1.78371 2.39622 H 0.82106 0.69916 2.18028 H -1.19629 -1.94103 -1.43286 H -0.33112 -3.13802 0.60067 C -2.40544 0.44639 -1.17821 C -1.11618 2.06851 0.95789 H -0.64622 2.65292 1.73511 H -1.87907 2.61371 0.42282 H -2.82503 1.44005 -1.09858 H -2.86145 -0.1446 -1.95957 S 1.61992 0.12266 -0.43761 O 0.79454 -0.81538 -1.21493 O 1.88365 1.51081 -0.63219 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216969 -1.282745 1.585659 2 6 0 0.270227 0.097468 1.456669 3 6 0 -0.775877 0.800650 0.682166 4 6 0 -1.419776 -0.003776 -0.389928 5 6 0 -0.904027 -1.391546 -0.535927 6 6 0 -0.394751 -2.055701 0.577456 7 1 0 0.747109 -1.783710 2.396219 8 1 0 0.821060 0.699160 2.180281 9 1 0 -1.196293 -1.941033 -1.432856 10 1 0 -0.331120 -3.138023 0.600666 11 6 0 -2.405436 0.446385 -1.178207 12 6 0 -1.116182 2.068508 0.957886 13 1 0 -0.646220 2.652924 1.735107 14 1 0 -1.879073 2.613710 0.422824 15 1 0 -2.825033 1.440051 -1.098580 16 1 0 -2.861454 -0.144602 -1.959570 17 16 0 1.619916 0.122664 -0.437612 18 8 0 0.794540 -0.815381 -1.214927 19 8 0 1.883646 1.510811 -0.632192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387250 0.000000 3 C 2.478422 1.479410 0.000000 4 C 2.866643 2.505251 1.486974 0.000000 5 C 2.401999 2.750722 2.511154 1.487689 0.000000 6 C 1.410013 2.418956 2.883568 2.489358 1.392870 7 H 1.090423 2.156154 3.454907 3.952995 3.387849 8 H 2.155562 1.090442 2.191998 3.481586 3.837286 9 H 3.397364 3.828253 3.488107 2.211472 1.091713 10 H 2.170868 3.400406 3.964542 3.462651 2.161076 11 C 4.184000 3.771404 2.498390 1.339983 2.458606 12 C 3.660913 2.460876 1.341377 2.490609 3.774713 13 H 4.031987 2.729058 2.134576 3.488871 4.645621 14 H 4.574706 3.466958 2.138103 2.778984 4.232256 15 H 4.885953 4.232312 2.789073 2.135784 3.467677 16 H 4.831222 4.640766 3.495984 2.135894 2.722710 17 S 2.834971 2.326069 2.730090 3.042694 2.944959 18 O 2.897464 2.871519 2.945629 2.498504 1.917847 19 O 3.937084 2.993994 3.050398 3.642151 4.025427 6 7 8 9 10 6 C 0.000000 7 H 2.164653 0.000000 8 H 3.411232 2.493339 0.000000 9 H 2.167250 4.296903 4.908675 0.000000 10 H 1.084439 2.494144 4.306585 2.513269 0.000000 11 C 3.658639 5.261975 4.664077 2.688241 4.507234 12 C 4.204080 4.514448 2.668758 4.668885 5.277489 13 H 4.855362 4.697037 2.483603 5.607407 5.909426 14 H 4.902094 5.488936 3.747649 4.965422 5.959045 15 H 4.575549 5.946970 4.959218 3.767793 5.483229 16 H 4.021620 5.889083 5.604570 2.505465 4.681663 17 S 3.136004 3.525146 2.797120 3.630481 3.939117 18 O 2.483031 3.739022 3.717792 2.297390 3.155654 19 O 4.401630 4.617018 3.114140 4.694924 5.294977 11 12 13 14 15 11 C 0.000000 12 C 2.975962 0.000000 13 H 4.055990 1.080036 0.000000 14 H 2.745479 1.079601 1.800986 0.000000 15 H 1.081561 2.746667 3.774661 2.141725 0.000000 16 H 1.080623 4.056523 5.136541 3.774806 1.803817 17 S 4.105695 3.635926 4.032158 4.380478 4.682943 18 O 3.439949 4.085192 4.775733 4.646407 4.266359 19 O 4.452792 3.440689 3.648116 4.060480 4.732249 16 17 18 19 16 H 0.000000 17 S 4.740302 0.000000 18 O 3.790875 1.471527 0.000000 19 O 5.197913 1.426312 2.633800 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2954973 1.1016510 0.9364459 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5553775358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.953540109180E-02 A.U. after 22 cycles NFock= 21 Conv=0.32D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.45D-04 Max=4.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=1.13D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.30D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.40D-06 Max=9.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=3.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.70D-07 Max=6.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.72D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=2.81D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=6.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13874 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005662 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345800 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930434 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021840 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877246 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.339792 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863393 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832235 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856825 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.833275 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319882 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.358007 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838984 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841049 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838873 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843403 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830052 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.610830 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.612417 Mulliken charges: 1 1 C -0.005662 2 C -0.345800 3 C 0.069566 4 C -0.021840 5 C 0.122754 6 C -0.339792 7 H 0.136607 8 H 0.167765 9 H 0.143175 10 H 0.166725 11 C -0.319882 12 C -0.358007 13 H 0.161016 14 H 0.158951 15 H 0.161127 16 H 0.156597 17 S 1.169948 18 O -0.610830 19 O -0.612417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130944 2 C -0.178035 3 C 0.069566 4 C -0.021840 5 C 0.265929 6 C -0.173067 11 C -0.002158 12 C -0.038039 17 S 1.169948 18 O -0.610830 19 O -0.612417 APT charges: 1 1 C -0.005662 2 C -0.345800 3 C 0.069566 4 C -0.021840 5 C 0.122754 6 C -0.339792 7 H 0.136607 8 H 0.167765 9 H 0.143175 10 H 0.166725 11 C -0.319882 12 C -0.358007 13 H 0.161016 14 H 0.158951 15 H 0.161127 16 H 0.156597 17 S 1.169948 18 O -0.610830 19 O -0.612417 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.130944 2 C -0.178035 3 C 0.069566 4 C -0.021840 5 C 0.265929 6 C -0.173067 11 C -0.002158 12 C -0.038039 17 S 1.169948 18 O -0.610830 19 O -0.612417 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6159 Y= -1.0777 Z= 1.4842 Tot= 1.9349 N-N= 3.495553775358D+02 E-N=-6.274446007252D+02 KE=-3.453929091135D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.758 17.923 123.295 17.782 5.507 75.215 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000213 -0.000002866 -0.000001164 2 6 0.000000049 0.000002295 -0.000000366 3 6 -0.000000206 -0.000000634 -0.000000602 4 6 0.000000268 0.000001256 -0.000000455 5 6 -0.000000508 0.000001083 -0.000001228 6 6 0.000003128 -0.000000536 0.000002238 7 1 -0.000000193 -0.000000025 0.000000120 8 1 0.000000221 0.000000081 -0.000000088 9 1 -0.000000848 -0.000000578 -0.000000020 10 1 -0.000000431 -0.000000009 0.000000398 11 6 -0.000000331 -0.000000248 0.000000020 12 6 0.000000086 0.000000661 0.000000710 13 1 -0.000000204 -0.000000255 -0.000000384 14 1 -0.000000004 0.000000002 -0.000000073 15 1 0.000000081 0.000000104 -0.000000061 16 1 0.000000131 0.000000117 0.000000055 17 16 0.000001028 0.000001750 0.000003404 18 8 -0.000001858 -0.000001879 -0.000002741 19 8 -0.000000194 -0.000000319 0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003404 RMS 0.000001101 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 0.3052 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 0.170163 -1.276733 1.604902 2 6 0 0.209498 0.097140 1.488585 3 6 0 -0.824309 0.802095 0.699048 4 6 0 -1.468760 -0.003320 -0.372102 5 6 0 -0.975802 -1.399054 -0.506298 6 6 0 -0.446430 -2.054366 0.590623 7 1 0 0.710763 -1.784600 2.404370 8 1 0 0.767493 0.702413 2.203891 9 1 0 -1.260364 -1.942839 -1.408543 10 1 0 -0.364193 -3.136046 0.613480 11 6 0 -2.452400 0.449833 -1.161963 12 6 0 -1.163447 2.070725 0.973624 13 1 0 -0.694859 2.654940 1.751927 14 1 0 -1.924296 2.616750 0.436145 15 1 0 -2.866951 1.445678 -1.086646 16 1 0 -2.911071 -0.141943 -1.941167 17 16 0 1.575695 0.125999 -0.427610 18 8 0 0.765865 -0.806057 -1.205563 19 8 0 1.838085 1.513663 -0.615152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379349 0.000000 3 C 2.476100 1.479556 0.000000 4 C 2.866390 2.507747 1.487068 0.000000 5 C 2.405278 2.760995 2.514134 1.486301 0.000000 6 C 1.419036 2.421892 2.883387 2.485717 1.383077 7 H 1.090563 2.151947 3.457681 3.953742 3.386020 8 H 2.152350 1.090585 2.192789 3.483478 3.847124 9 H 3.401611 3.836061 3.488087 2.208931 1.091203 10 H 2.173822 3.398298 3.965853 3.464883 2.155252 11 C 4.185022 3.772996 2.497626 1.340439 2.455326 12 C 3.658210 2.458698 1.341576 2.491155 3.776870 13 H 4.028391 2.725720 2.135028 3.489522 4.649019 14 H 4.572960 3.465420 2.138238 2.779486 4.232556 15 H 4.886718 4.232600 2.788421 2.136611 3.464932 16 H 4.832842 4.643093 3.495214 2.135754 2.717434 17 S 2.841528 2.353536 2.736144 3.047705 2.973569 18 O 2.911204 2.895469 2.956747 2.516464 1.968253 19 O 3.936611 3.014057 3.053161 3.646304 4.051386 6 7 8 9 10 6 C 0.000000 7 H 2.168306 0.000000 8 H 3.417027 2.495725 0.000000 9 H 2.161387 4.295194 4.915205 0.000000 10 H 1.085043 2.487816 4.306262 2.513055 0.000000 11 C 3.656021 5.264696 4.664813 2.684517 4.513462 12 C 4.204424 4.519206 2.667276 4.668277 5.280055 13 H 4.856739 4.702230 2.480949 5.607846 5.911085 14 H 4.901763 5.494481 3.746377 4.963218 5.963224 15 H 4.574108 5.951632 4.958756 3.763879 5.490576 16 H 4.017683 5.890645 5.605915 2.500350 4.688013 17 S 3.143212 3.524005 2.812515 3.644935 3.935477 18 O 2.500844 3.740615 3.728251 2.332184 3.164617 19 O 4.404967 4.611606 3.122706 4.709274 5.289552 11 12 13 14 15 11 C 0.000000 12 C 2.974798 0.000000 13 H 4.054899 1.080110 0.000000 14 H 2.743789 1.079777 1.801181 0.000000 15 H 1.081311 2.745419 3.773300 2.139837 0.000000 16 H 1.080619 4.055379 5.135474 3.773026 1.803523 17 S 4.107273 3.639823 4.037491 4.381763 4.681130 18 O 3.454908 4.092307 4.781104 4.652718 4.275723 19 O 4.454099 3.441470 3.649846 4.059253 4.729090 16 17 18 19 16 H 0.000000 17 S 4.742754 0.000000 18 O 3.808152 1.459371 0.000000 19 O 5.201330 1.424651 2.622850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2931456 1.0958618 0.9333562 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2219979833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.090400 0.004491 0.031449 Rot= 1.000000 -0.000007 -0.000038 -0.000015 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) = 0.917653515887E-02 A.U. after 15 cycles NFock= 14 Conv=0.10D-07 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=4.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.73D-05 Max=9.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=2.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.15D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.36D-06 Max=2.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.96D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.53D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.41D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.10D-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 0.000120302 -0.000056794 0.000395369 2 6 -0.002212941 0.000032100 0.002515324 3 6 -0.000184586 -0.000200428 0.000163991 4 6 -0.000422161 -0.000420619 0.000261971 5 6 -0.004095195 -0.001287635 0.001783845 6 6 -0.000352480 -0.000391891 0.000035092 7 1 0.000107184 -0.000003794 -0.000158714 8 1 -0.000141048 0.000001341 0.000143399 9 1 -0.000369815 -0.000110575 0.000152493 10 1 0.000175047 0.000069017 -0.000054589 11 6 0.000223189 0.000200833 -0.000057090 12 6 0.000130294 -0.000053793 -0.000194188 13 1 -0.000015267 -0.000008913 0.000004383 14 1 0.000055276 0.000014888 -0.000063766 15 1 0.000115211 0.000046759 -0.000090570 16 1 -0.000031538 0.000006609 0.000038052 17 16 0.002273235 0.001003169 -0.002719248 18 8 0.004020960 0.000939931 -0.002281885 19 8 0.000604335 0.000219796 0.000126131 ------------------------------------------------------------------- Cartesian Forces: Max 0.004095195 RMS 0.001112470 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 = 0.000006798 at pt 18 Maximum DWI gradient std dev = 0.039405415 at pt 21 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30501 NET REACTION COORDINATE UP TO THIS POINT = 0.30501 # 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 0.171165 -1.274447 1.607538 2 6 0 0.196228 0.094901 1.503642 3 6 0 -0.825807 0.800771 0.700038 4 6 0 -1.471049 -0.005591 -0.370133 5 6 0 -0.999369 -1.408104 -0.493701 6 6 0 -0.449649 -2.055813 0.588480 7 1 0 0.721143 -1.787447 2.397112 8 1 0 0.758505 0.702803 2.213444 9 1 0 -1.282149 -1.948714 -1.397977 10 1 0 -0.351351 -3.136554 0.610110 11 6 0 -2.451342 0.451290 -1.162596 12 6 0 -1.162780 2.070660 0.972327 13 1 0 -0.695704 2.654635 1.751816 14 1 0 -1.920461 2.618008 0.431420 15 1 0 -2.859230 1.450045 -1.092836 16 1 0 -2.913235 -0.141247 -1.939315 17 16 0 1.580326 0.127533 -0.434202 18 8 0 0.784591 -0.800740 -1.214836 19 8 0 1.840886 1.514952 -0.614611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373512 0.000000 3 C 2.474679 1.479387 0.000000 4 C 2.866713 2.510169 1.487220 0.000000 5 C 2.408987 2.770895 2.516797 1.484855 0.000000 6 C 1.426331 2.424923 2.883403 2.483064 1.375803 7 H 1.090446 2.148734 3.460055 3.954537 3.385389 8 H 2.149792 1.090650 2.193180 3.485341 3.856771 9 H 3.405859 3.844653 3.488493 2.206325 1.090843 10 H 2.176081 3.397138 3.966828 3.466631 2.150782 11 C 4.186806 3.774317 2.496780 1.340788 2.452140 12 C 3.656862 2.456181 1.341757 2.491596 3.778590 13 H 4.026159 2.722016 2.135410 3.490076 4.651925 14 H 4.572675 3.463539 2.138405 2.779880 4.232474 15 H 4.888575 4.232486 2.787609 2.137340 3.462233 16 H 4.835062 4.645265 3.494416 2.135564 2.712492 17 S 2.849559 2.381603 2.743944 3.054949 3.002757 18 O 2.926856 2.922066 2.970684 2.536473 2.017782 19 O 3.937850 3.034541 3.057713 3.652497 4.077490 6 7 8 9 10 6 C 0.000000 7 H 2.171157 0.000000 8 H 3.422003 2.497293 0.000000 9 H 2.156511 4.294402 4.923126 0.000000 10 H 1.085418 2.482682 4.306172 2.511924 0.000000 11 C 3.654943 5.267649 4.665193 2.680006 4.519411 12 C 4.205197 4.523734 2.665097 4.667757 5.282490 13 H 4.858211 4.707011 2.477393 5.608559 5.912693 14 H 4.902302 5.500004 3.744393 4.960755 5.967330 15 H 4.574270 5.956522 4.957607 3.759236 5.497852 16 H 4.015541 5.892646 5.607094 2.494078 4.694112 17 S 3.151774 3.524441 2.831317 3.665163 3.933984 18 O 2.520021 3.744834 3.743584 2.371244 3.174401 19 O 4.409574 4.607617 3.135128 4.729058 5.286053 11 12 13 14 15 11 C 0.000000 12 C 2.973323 0.000000 13 H 4.053491 1.080180 0.000000 14 H 2.741786 1.079931 1.801337 0.000000 15 H 1.081088 2.743721 3.771462 2.137471 0.000000 16 H 1.080619 4.053922 5.134087 3.770872 1.803234 17 S 4.109711 3.643995 4.042924 4.382611 4.678941 18 O 3.470097 4.101326 4.788728 4.659968 4.284664 19 O 4.455882 3.442266 3.651457 4.056925 4.724828 16 17 18 19 16 H 0.000000 17 S 4.746546 0.000000 18 O 3.825405 1.450611 0.000000 19 O 5.205718 1.423155 2.615045 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2900842 1.0894008 0.9297046 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8261932695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= 0.000011 -0.000031 -0.000004 Rot= 1.000000 0.000009 -0.000028 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) = 0.827806838220E-02 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.95D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.20D-05 Max=9.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.98D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.59D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.07D-07 Max=5.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.34D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.38D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.08D-09 Max=4.13D-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 0.000166968 0.000109939 0.000587418 2 6 -0.003547279 -0.000276518 0.003936328 3 6 -0.000456906 -0.000385260 0.000372779 4 6 -0.000790166 -0.000663000 0.000567679 5 6 -0.006249836 -0.002116717 0.003074641 6 6 -0.000614575 -0.000482089 -0.000071781 7 1 0.000193716 -0.000033183 -0.000194248 8 1 -0.000244724 0.000004342 0.000249806 9 1 -0.000584768 -0.000175558 0.000251447 10 1 0.000264080 0.000050116 -0.000076375 11 6 0.000337243 0.000403035 -0.000157655 12 6 0.000189440 -0.000032545 -0.000380998 13 1 -0.000022086 -0.000009549 -0.000003354 14 1 0.000101313 0.000028839 -0.000113505 15 1 0.000196829 0.000087426 -0.000151650 16 1 -0.000051698 0.000020732 0.000049453 17 16 0.003614586 0.001434088 -0.004566252 18 8 0.006455668 0.001535215 -0.003603242 19 8 0.001042196 0.000500687 0.000229510 ------------------------------------------------------------------- Cartesian Forces: Max 0.006455668 RMS 0.001775588 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 = 0.000005548 at pt 14 Maximum DWI gradient std dev = 0.025506091 at pt 25 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30499 NET REACTION COORDINATE UP TO THIS POINT = 0.60999 # 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 0.172024 -1.272921 1.610048 2 6 0 0.182785 0.092784 1.518425 3 6 0 -0.827938 0.799187 0.701585 4 6 0 -1.474112 -0.008043 -0.367618 5 6 0 -1.022361 -1.416567 -0.481302 6 6 0 -0.452497 -2.057367 0.587147 7 1 0 0.730797 -1.790060 2.390553 8 1 0 0.747384 0.702799 2.224653 9 1 0 -1.306976 -1.955572 -1.385703 10 1 0 -0.339786 -3.137096 0.607086 11 6 0 -2.450185 0.452992 -1.163387 12 6 0 -1.162097 2.070672 0.970765 13 1 0 -0.696553 2.654440 1.751412 14 1 0 -1.915915 2.619601 0.425832 15 1 0 -2.850480 1.455019 -1.099781 16 1 0 -2.915544 -0.140163 -1.937565 17 16 0 1.585399 0.129361 -0.440878 18 8 0 0.802991 -0.796259 -1.224902 19 8 0 1.843977 1.516678 -0.613930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368817 0.000000 3 C 2.473633 1.479119 0.000000 4 C 2.867202 2.512496 1.487399 0.000000 5 C 2.412662 2.780184 2.519243 1.483557 0.000000 6 C 1.432379 2.427759 2.883393 2.480929 1.370020 7 H 1.090343 2.146166 3.462148 3.955341 3.385353 8 H 2.147614 1.090709 2.193322 3.487149 3.865992 9 H 3.409983 3.853454 3.489261 2.203928 1.090630 10 H 2.177851 3.396431 3.967562 3.468100 2.147258 11 C 4.188878 3.775500 2.495928 1.341089 2.449321 12 C 3.656252 2.453708 1.341937 2.491923 3.780061 13 H 4.024745 2.718382 2.135735 3.490516 4.654488 14 H 4.573137 3.461662 2.138607 2.780156 4.232255 15 H 4.890845 4.232185 2.786703 2.137990 3.459846 16 H 4.837538 4.647340 3.493650 2.135395 2.708145 17 S 2.858378 2.409882 2.752832 3.063471 3.031822 18 O 2.943174 2.949729 2.986089 2.557620 2.066309 19 O 3.939970 3.055155 3.063414 3.659940 4.103341 6 7 8 9 10 6 C 0.000000 7 H 2.173456 0.000000 8 H 3.426318 2.498428 0.000000 9 H 2.152356 4.294185 4.931734 0.000000 10 H 1.085779 2.478187 4.306188 2.510510 0.000000 11 C 3.654728 5.270714 4.665368 2.675357 4.525162 12 C 4.206116 4.528146 2.662598 4.667395 5.284819 13 H 4.859651 4.711625 2.473421 5.609485 5.914276 14 H 4.903228 5.505481 3.742064 4.958293 5.971315 15 H 4.575249 5.961419 4.956039 3.754502 5.504952 16 H 4.014529 5.894961 5.608179 2.487519 4.700147 17 S 3.160955 3.525837 2.852395 3.688560 3.933740 18 O 2.539718 3.750250 3.761608 2.412846 3.184594 19 O 4.414768 4.604412 3.149995 4.751912 5.283684 11 12 13 14 15 11 C 0.000000 12 C 2.971643 0.000000 13 H 4.051870 1.080244 0.000000 14 H 2.739572 1.080054 1.801450 0.000000 15 H 1.080897 2.741683 3.769260 2.134750 0.000000 16 H 1.080622 4.052252 5.132473 3.768448 1.802975 17 S 4.112505 3.648309 4.048390 4.383113 4.676381 18 O 3.485336 4.111182 4.797333 4.667491 4.293222 19 O 4.457933 3.443058 3.652894 4.053928 4.719934 16 17 18 19 16 H 0.000000 17 S 4.750916 0.000000 18 O 3.842635 1.443479 0.000000 19 O 5.210583 1.421779 2.608949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2867476 1.0826429 0.9257648 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4043204429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000048 -0.000031 0.000023 Rot= 1.000000 0.000018 -0.000020 0.000019 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) = 0.707700184006E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.43D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.71D-05 Max=9.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.06D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.16D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.28D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=3.82D-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 0.000178237 0.000042858 0.000679743 2 6 -0.004267579 -0.000443667 0.004577086 3 6 -0.000787682 -0.000548855 0.000632688 4 6 -0.001189306 -0.000827085 0.000880335 5 6 -0.007169165 -0.002407323 0.003708034 6 6 -0.000674832 -0.000560853 0.000026779 7 1 0.000219800 -0.000042554 -0.000192808 8 1 -0.000344236 -0.000004976 0.000337167 9 1 -0.000750912 -0.000220925 0.000349320 10 1 0.000276433 0.000037275 -0.000078503 11 6 0.000419678 0.000577808 -0.000255907 12 6 0.000224247 0.000002881 -0.000551763 13 1 -0.000024663 -0.000006056 -0.000015616 14 1 0.000141239 0.000043197 -0.000159148 15 1 0.000261782 0.000120994 -0.000199641 16 1 -0.000063692 0.000037925 0.000051028 17 16 0.004605819 0.001854738 -0.005562320 18 8 0.007568804 0.001532178 -0.004559966 19 8 0.001376027 0.000812439 0.000333491 ------------------------------------------------------------------- Cartesian Forces: Max 0.007568804 RMS 0.002122127 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 = 0.000003914 at pt 67 Maximum DWI gradient std dev = 0.014401625 at pt 25 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30502 NET REACTION COORDINATE UP TO THIS POINT = 0.91502 # 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 0.172761 -1.272121 1.612449 2 6 0 0.169209 0.090666 1.532811 3 6 0 -0.830852 0.797309 0.703787 4 6 0 -1.478054 -0.010667 -0.364462 5 6 0 -1.044534 -1.424396 -0.469048 6 6 0 -0.454976 -2.059022 0.586581 7 1 0 0.739605 -1.792426 2.384849 8 1 0 0.734080 0.702330 2.237460 9 1 0 -1.334570 -1.963282 -1.371661 10 1 0 -0.329744 -3.137729 0.604504 11 6 0 -2.448911 0.454980 -1.164372 12 6 0 -1.161393 2.070790 0.968885 13 1 0 -0.697312 2.654459 1.750552 14 1 0 -1.910610 2.621543 0.419274 15 1 0 -2.840658 1.460622 -1.107484 16 1 0 -2.917862 -0.138561 -1.936085 17 16 0 1.590891 0.131466 -0.447677 18 8 0 0.821010 -0.792627 -1.235705 19 8 0 1.847397 1.518867 -0.613080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365116 0.000000 3 C 2.472943 1.478765 0.000000 4 C 2.867863 2.514636 1.487566 0.000000 5 C 2.416118 2.788553 2.521344 1.482399 0.000000 6 C 1.437245 2.430251 2.883340 2.479301 1.365533 7 H 1.090244 2.144145 3.463962 3.956184 3.385753 8 H 2.145734 1.090753 2.193213 3.488825 3.874483 9 H 3.413893 3.862126 3.490284 2.201759 1.090518 10 H 2.179210 3.396063 3.968059 3.469298 2.144516 11 C 4.191274 3.776517 2.495060 1.341360 2.446999 12 C 3.656391 2.451409 1.342121 2.492098 3.781221 13 H 4.024193 2.715014 2.136014 3.490808 4.656634 14 H 4.574355 3.459906 2.138844 2.780266 4.231882 15 H 4.893527 4.231694 2.785679 2.138565 3.457888 16 H 4.840352 4.649279 3.492906 2.135276 2.704613 17 S 2.867973 2.438274 2.762979 3.073361 3.060494 18 O 2.960088 2.978209 3.003027 2.579965 2.113563 19 O 3.942968 3.075861 3.070472 3.668775 4.128778 6 7 8 9 10 6 C 0.000000 7 H 2.175285 0.000000 8 H 3.429916 2.499113 0.000000 9 H 2.148852 4.294504 4.940704 0.000000 10 H 1.086100 2.474464 4.306312 2.508831 0.000000 11 C 3.655382 5.273940 4.665306 2.670714 4.530712 12 C 4.207200 4.532459 2.659846 4.667107 5.287068 13 H 4.861117 4.716127 2.469164 5.610512 5.915908 14 H 4.904544 5.510921 3.739461 4.955794 5.975171 15 H 4.577032 5.966321 4.954029 3.749827 5.511844 16 H 4.014701 5.897695 5.609123 2.480926 4.706162 17 S 3.170726 3.528350 2.875756 3.714841 3.934916 18 O 2.559809 3.756944 3.782238 2.456714 3.195326 19 O 4.420566 4.602112 3.167299 4.777628 5.282645 11 12 13 14 15 11 C 0.000000 12 C 2.969736 0.000000 13 H 4.050011 1.080298 0.000000 14 H 2.737097 1.080152 1.801521 0.000000 15 H 1.080748 2.739260 3.766636 2.131600 0.000000 16 H 1.080623 4.050342 5.130604 3.765694 1.802755 17 S 4.115618 3.652765 4.053834 4.383218 4.673395 18 O 3.500571 4.121807 4.806810 4.675175 4.301323 19 O 4.460274 3.443842 3.654020 4.050218 4.714412 16 17 18 19 16 H 0.000000 17 S 4.755747 0.000000 18 O 3.859728 1.437933 0.000000 19 O 5.215852 1.420575 2.604637 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2831610 1.0756259 0.9215479 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9585930290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000105 -0.000028 0.000048 Rot= 1.000000 0.000029 -0.000011 0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.573561495486E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.30D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=3.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.04D-07 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.17D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.65D-09 Max=3.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164473 -0.000072737 0.000700807 2 6 -0.004551281 -0.000574089 0.004709538 3 6 -0.001109127 -0.000672710 0.000885701 4 6 -0.001541227 -0.000916016 0.001148174 5 6 -0.007278881 -0.002404700 0.003956540 6 6 -0.000653827 -0.000593352 0.000161656 7 1 0.000215724 -0.000043659 -0.000171651 8 1 -0.000418597 -0.000018795 0.000395159 9 1 -0.000847673 -0.000243569 0.000425729 10 1 0.000251240 0.000023738 -0.000070069 11 6 0.000479703 0.000709033 -0.000339964 12 6 0.000242059 0.000041392 -0.000692971 13 1 -0.000021659 0.000001394 -0.000031814 14 1 0.000170652 0.000052764 -0.000193528 15 1 0.000305968 0.000139803 -0.000228936 16 1 -0.000064528 0.000056325 0.000042619 17 16 0.005163471 0.002126301 -0.006061547 18 8 0.007893451 0.001331601 -0.005063437 19 8 0.001600057 0.001057274 0.000427994 ------------------------------------------------------------------- Cartesian Forces: Max 0.007893451 RMS 0.002257726 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 = 0.000002580 at pt 45 Maximum DWI gradient std dev = 0.009817286 at pt 47 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.22006 # 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 0.173382 -1.271915 1.614750 2 6 0 0.155577 0.088447 1.546732 3 6 0 -0.834567 0.795155 0.706648 4 6 0 -1.482843 -0.013432 -0.360677 5 6 0 -1.065778 -1.431629 -0.456885 6 6 0 -0.457167 -2.060749 0.586646 7 1 0 0.747602 -1.794571 2.379952 8 1 0 0.718927 0.701386 2.251546 9 1 0 -1.364207 -1.971585 -1.356069 10 1 0 -0.321184 -3.138473 0.602368 11 6 0 -2.447505 0.457219 -1.165554 12 6 0 -1.160662 2.071014 0.966694 13 1 0 -0.697865 2.654772 1.749116 14 1 0 -1.904653 2.623746 0.411839 15 1 0 -2.829934 1.466695 -1.115761 16 1 0 -2.919985 -0.136397 -1.935049 17 16 0 1.596701 0.133792 -0.454648 18 8 0 0.838686 -0.789686 -1.247013 19 8 0 1.851124 1.521439 -0.612050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362178 0.000000 3 C 2.472527 1.478365 0.000000 4 C 2.868653 2.516547 1.487702 0.000000 5 C 2.419235 2.795858 2.523060 1.481378 0.000000 6 C 1.441127 2.432337 2.883231 2.478092 1.362042 7 H 1.090152 2.142546 3.465528 3.957068 3.386402 8 H 2.144072 1.090788 2.192908 3.490338 3.882077 9 H 3.417526 3.870366 3.491443 2.199829 1.090479 10 H 2.180264 3.395900 3.968358 3.470272 2.142371 11 C 4.193930 3.777371 2.494176 1.341609 2.445226 12 C 3.657161 2.449388 1.342303 2.492113 3.782074 13 H 4.024426 2.712075 2.136259 3.490950 4.658377 14 H 4.576177 3.458362 2.139098 2.780181 4.231365 15 H 4.896486 4.231041 2.784533 2.139061 3.456391 16 H 4.843490 4.651069 3.492180 2.135216 2.701976 17 S 2.878239 2.466661 2.774360 3.084493 3.088583 18 O 2.977392 3.007119 3.021306 2.603394 2.159485 19 O 3.946680 3.096560 3.078861 3.678906 4.153673 6 7 8 9 10 6 C 0.000000 7 H 2.176755 0.000000 8 H 3.432853 2.499422 0.000000 9 H 2.145883 4.295221 4.949657 0.000000 10 H 1.086383 2.471473 4.306522 2.506990 0.000000 11 C 3.656750 5.277299 4.665028 2.666257 4.536055 12 C 4.208421 4.536685 2.656987 4.666827 5.289254 13 H 4.862655 4.720591 2.464844 5.611539 5.917653 14 H 4.906146 5.516289 3.736731 4.953246 5.978866 15 H 4.579419 5.971149 4.951653 3.745381 5.518457 16 H 4.015912 5.900844 5.609914 2.474587 4.712187 17 S 3.180987 3.531926 2.901058 3.743281 3.937421 18 O 2.580143 3.764699 3.804938 2.502302 3.206603 19 O 4.426866 4.600625 3.186618 4.805531 5.282850 11 12 13 14 15 11 C 0.000000 12 C 2.967623 0.000000 13 H 4.047936 1.080342 0.000000 14 H 2.734355 1.080231 1.801558 0.000000 15 H 1.080635 2.736474 3.763610 2.128020 0.000000 16 H 1.080620 4.048209 5.128501 3.762602 1.802567 17 S 4.118932 3.657334 4.059181 4.382938 4.669989 18 O 3.515745 4.132977 4.816853 4.682864 4.308974 19 O 4.462863 3.444607 3.654708 4.045897 4.708399 16 17 18 19 16 H 0.000000 17 S 4.760782 0.000000 18 O 3.876569 1.433611 0.000000 19 O 5.221324 1.419532 2.601828 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2794163 1.0684293 0.9171088 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4965780108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000149 -0.000024 0.000067 Rot= 1.000000 0.000038 -0.000002 0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.435658313580E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.98D-05 Max=8.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.50D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=7.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=9.92D-08 Max=8.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.42D-09 Max=3.46D-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 0.000136189 -0.000184089 0.000683053 2 6 -0.004556891 -0.000671966 0.004553342 3 6 -0.001381627 -0.000752878 0.001099754 4 6 -0.001812277 -0.000948080 0.001350954 5 6 -0.006954347 -0.002256615 0.003971709 6 6 -0.000605964 -0.000595924 0.000285465 7 1 0.000197709 -0.000040795 -0.000145001 8 1 -0.000463747 -0.000033482 0.000423164 9 1 -0.000881890 -0.000246112 0.000476969 10 1 0.000211985 0.000012054 -0.000057690 11 6 0.000524674 0.000788739 -0.000403489 12 6 0.000250728 0.000074607 -0.000796165 13 1 -0.000013911 0.000010913 -0.000049657 14 1 0.000188567 0.000056682 -0.000214993 15 1 0.000329750 0.000145826 -0.000241045 16 1 -0.000055638 0.000072663 0.000027132 17 16 0.005382017 0.002267869 -0.006251126 18 8 0.007773395 0.001089908 -0.005219431 19 8 0.001731278 0.001210678 0.000507056 ------------------------------------------------------------------- Cartesian Forces: Max 0.007773395 RMS 0.002265595 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= -0.0004316578 Current lowest Hessian eigenvalue = 0.0000522901 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001594 at pt 45 Maximum DWI gradient std dev = 0.007485672 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 1.52512 # 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 0.173882 -1.272182 1.616969 2 6 0 0.141955 0.086076 1.560163 3 6 0 -0.839059 0.792759 0.710140 4 6 0 -1.488412 -0.016305 -0.356301 5 6 0 -1.086098 -1.438325 -0.444777 6 6 0 -0.459159 -2.062529 0.587224 7 1 0 0.754875 -1.796525 2.375756 8 1 0 0.702338 0.699984 2.266543 9 1 0 -1.395131 -1.980218 -1.339212 10 1 0 -0.313967 -3.139333 0.600641 11 6 0 -2.445955 0.459654 -1.166922 12 6 0 -1.159896 2.071336 0.964220 13 1 0 -0.698099 2.655432 1.747028 14 1 0 -1.898180 2.626107 0.403677 15 1 0 -2.818522 1.473054 -1.124410 16 1 0 -2.921707 -0.133687 -1.934598 17 16 0 1.602745 0.136294 -0.461817 18 8 0 0.856070 -0.787282 -1.258642 19 8 0 1.855130 1.524303 -0.610839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359820 0.000000 3 C 2.472320 1.477947 0.000000 4 C 2.869537 2.518216 1.487797 0.000000 5 C 2.421972 2.802088 2.524400 1.480482 0.000000 6 C 1.444218 2.434020 2.883072 2.477224 1.359304 7 H 1.090067 2.141273 3.466885 3.957987 3.387166 8 H 2.142580 1.090819 2.192465 3.491671 3.888718 9 H 3.420836 3.877960 3.492629 2.198128 1.090487 10 H 2.181094 3.395852 3.968508 3.471076 2.140680 11 C 4.196767 3.778073 2.493278 1.341839 2.443979 12 C 3.658436 2.447697 1.342480 2.491976 3.782650 13 H 4.025347 2.709649 2.136483 3.490955 4.659764 14 H 4.578447 3.457075 2.139351 2.779895 4.230716 15 H 4.899587 4.230255 2.783280 2.139479 3.455332 16 H 4.846903 4.652706 3.491470 2.135213 2.700205 17 S 2.889084 2.494962 2.786904 3.096720 3.116022 18 O 2.994937 3.036177 3.040738 2.627778 2.204143 19 O 3.950956 3.117164 3.088494 3.690194 4.177985 6 7 8 9 10 6 C 0.000000 7 H 2.177954 0.000000 8 H 3.435210 2.499449 0.000000 9 H 2.143356 4.296191 4.958258 0.000000 10 H 1.086631 2.469127 4.306792 2.505094 0.000000 11 C 3.658661 5.280741 4.664568 2.662121 4.541185 12 C 4.209751 4.540829 2.654160 4.666500 5.291395 13 H 4.864299 4.725077 2.460670 5.612484 5.919549 14 H 4.907931 5.521546 3.734021 4.950651 5.982376 15 H 4.582208 5.975824 4.949005 3.741292 5.524736 16 H 4.017980 5.904357 5.610552 2.468723 4.718226 17 S 3.191670 3.536452 2.927871 3.773156 3.941109 18 O 2.600635 3.773282 3.829167 2.549018 3.218394 19 O 4.433582 4.599805 3.207453 4.834913 5.284143 11 12 13 14 15 11 C 0.000000 12 C 2.965339 0.000000 13 H 4.045683 1.080376 0.000000 14 H 2.731365 1.080298 1.801568 0.000000 15 H 1.080552 2.733378 3.760235 2.124055 0.000000 16 H 1.080610 4.045893 5.126206 3.759202 1.802406 17 S 4.122343 3.661988 4.064350 4.382320 4.666214 18 O 3.530812 4.144506 4.827191 4.690461 4.316220 19 O 4.465651 3.445350 3.654855 4.041108 4.702063 16 17 18 19 16 H 0.000000 17 S 4.765778 0.000000 18 O 3.893032 1.430191 0.000000 19 O 5.226800 1.418617 2.600230 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755921 1.0611144 0.9124956 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0245527460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000179 -0.000020 0.000079 Rot= 1.000000 0.000046 0.000006 0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.300035603141E-02 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.71D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.21D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=9.50D-08 Max=8.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.98D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.25D-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 0.000098345 -0.000266934 0.000646908 2 6 -0.004396476 -0.000738576 0.004253654 3 6 -0.001585776 -0.000791221 0.001259514 4 6 -0.001993963 -0.000939836 0.001484525 5 6 -0.006436850 -0.002053071 0.003854222 6 6 -0.000562700 -0.000579710 0.000379448 7 1 0.000175385 -0.000036360 -0.000119985 8 1 -0.000482027 -0.000046541 0.000426502 9 1 -0.000868709 -0.000234492 0.000503768 10 1 0.000171612 0.000003061 -0.000045269 11 6 0.000557527 0.000817080 -0.000444302 12 6 0.000254579 0.000097628 -0.000858012 13 1 -0.000003143 0.000020414 -0.000066685 14 1 0.000196023 0.000055601 -0.000224175 15 1 0.000336282 0.000141839 -0.000239621 16 1 -0.000040116 0.000084581 0.000008349 17 16 0.005364786 0.002311011 -0.006242578 18 8 0.007425813 0.000875642 -0.005142878 19 8 0.001789406 0.001279887 0.000566614 ------------------------------------------------------------------- Cartesian Forces: Max 0.007425813 RMS 0.002200514 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 = 0.000000934 at pt 45 Maximum DWI gradient std dev = 0.005972284 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.83019 # 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 0.174247 -1.272809 1.619122 2 6 0 0.128396 0.083541 1.573110 3 6 0 -0.844265 0.790166 0.714209 4 6 0 -1.494671 -0.019256 -0.351396 5 6 0 -1.105571 -1.444559 -0.432701 6 6 0 -0.461051 -2.064349 0.588217 7 1 0 0.761529 -1.798316 2.372127 8 1 0 0.684734 0.698163 2.282103 9 1 0 -1.426685 -1.988955 -1.321385 10 1 0 -0.307917 -3.140298 0.599272 11 6 0 -2.444256 0.462210 -1.168455 12 6 0 -1.159089 2.071740 0.961512 13 1 0 -0.697922 2.656450 1.744267 14 1 0 -1.891340 2.628527 0.394975 15 1 0 -2.806642 1.479510 -1.133248 16 1 0 -2.922866 -0.130505 -1.934813 17 16 0 1.608960 0.138940 -0.469193 18 8 0 0.873223 -0.785276 -1.270464 19 8 0 1.859384 1.527377 -0.609456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357904 0.000000 3 C 2.472266 1.477531 0.000000 4 C 2.870475 2.519651 1.487853 0.000000 5 C 2.424337 2.807319 2.525406 1.479695 0.000000 6 C 1.446688 2.435342 2.882877 2.476620 1.357136 7 H 1.089988 2.140250 3.468069 3.958923 3.387959 8 H 2.141231 1.090845 2.191938 3.492823 3.894433 9 H 3.423805 3.884794 3.493762 2.196638 1.090524 10 H 2.181764 3.395860 3.968554 3.471752 2.139334 11 C 4.199695 3.778638 2.492378 1.342053 2.443190 12 C 3.660088 2.446346 1.342649 2.491707 3.782995 13 H 4.026837 2.707759 2.136693 3.490847 4.660863 14 H 4.581005 3.456052 2.139591 2.779419 4.229954 15 H 4.902704 4.229368 2.781945 2.139827 3.454647 16 H 4.850508 4.654196 3.490778 2.135258 2.699193 17 S 2.900430 2.523121 2.800508 3.109891 3.142845 18 O 3.012634 3.065212 3.061161 2.652997 2.247694 19 O 3.955665 3.137607 3.099239 3.702479 4.201738 6 7 8 9 10 6 C 0.000000 7 H 2.178947 0.000000 8 H 3.437084 2.499282 0.000000 9 H 2.141194 4.297285 4.966269 0.000000 10 H 1.086848 2.467315 4.307094 2.503230 0.000000 11 C 3.660942 5.284199 4.663968 2.658392 4.546083 12 C 4.211156 4.544881 2.651482 4.666098 5.293491 13 H 4.866056 4.729604 2.456806 5.613298 5.921605 14 H 4.909802 5.526643 3.731449 4.948024 5.985676 15 H 4.585212 5.980271 4.946194 3.737637 5.530631 16 H 4.020692 5.908138 5.611047 2.463471 4.724236 17 S 3.202739 3.541779 2.955766 3.803855 3.945812 18 O 2.621261 3.782486 3.854459 2.596347 3.230656 19 O 4.440646 4.599495 3.229320 4.865150 5.286342 11 12 13 14 15 11 C 0.000000 12 C 2.962937 0.000000 13 H 4.043305 1.080401 0.000000 14 H 2.728179 1.080355 1.801559 0.000000 15 H 1.080492 2.730052 3.756592 2.119784 0.000000 16 H 1.080594 4.043450 5.123780 3.755558 1.802266 17 S 4.125776 3.666705 4.069271 4.381430 4.662149 18 O 3.545743 4.156266 4.837621 4.697930 4.323134 19 O 4.468599 3.446077 3.654399 4.036006 4.695577 16 17 18 19 16 H 0.000000 17 S 4.770544 0.000000 18 O 3.909012 1.427417 0.000000 19 O 5.232118 1.417796 2.599579 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2717524 1.0537222 0.9077475 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5472213375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000196 -0.000016 0.000084 Rot= 1.000000 0.000052 0.000013 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) = 0.170063590434E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=7.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.92D-07 Max=3.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=9.16D-08 Max=8.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.89D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.01D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052810 -0.000317059 0.000603225 2 6 -0.004143645 -0.000774556 0.003895911 3 6 -0.001717386 -0.000794018 0.001362046 4 6 -0.002092954 -0.000904950 0.001554995 5 6 -0.005862498 -0.001840394 0.003664598 6 6 -0.000537050 -0.000551754 0.000443524 7 1 0.000153023 -0.000031424 -0.000099256 8 1 -0.000479108 -0.000056725 0.000412460 9 1 -0.000824802 -0.000214913 0.000509890 10 1 0.000135339 -0.000003114 -0.000034346 11 6 0.000578384 0.000799877 -0.000463203 12 6 0.000255215 0.000108525 -0.000879719 13 1 0.000008690 0.000028209 -0.000080712 14 1 0.000195092 0.000051005 -0.000223053 15 1 0.000329843 0.000131005 -0.000229070 16 1 -0.000021594 0.000090906 -0.000010137 17 16 0.005201142 0.002286848 -0.006100880 18 8 0.006976477 0.000707122 -0.004931388 19 8 0.001793022 0.001285410 0.000605118 ------------------------------------------------------------------- Cartesian Forces: Max 0.006976477 RMS 0.002096094 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 = 0.000000516 at pt 34 Maximum DWI gradient std dev = 0.005107375 at pt 71 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 2.13528 # 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 0.174450 -1.273701 1.621225 2 6 0 0.114944 0.080853 1.585598 3 6 0 -0.850101 0.787424 0.718786 4 6 0 -1.501522 -0.022260 -0.346030 5 6 0 -1.124310 -1.450403 -0.420646 6 6 0 -0.462946 -2.066193 0.589554 7 1 0 0.767650 -1.799964 2.368935 8 1 0 0.666485 0.695971 2.297937 9 1 0 -1.458366 -1.997637 -1.302858 10 1 0 -0.302876 -3.141348 0.598216 11 6 0 -2.442414 0.464802 -1.170122 12 6 0 -1.158238 2.072201 0.958631 13 1 0 -0.697281 2.657796 1.740873 14 1 0 -1.884269 2.630923 0.385930 15 1 0 -2.794492 1.485895 -1.142134 16 1 0 -2.923365 -0.126978 -1.935707 17 16 0 1.615303 0.141704 -0.476764 18 8 0 0.890213 -0.783552 -1.282410 19 8 0 1.863855 1.530597 -0.607915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356328 0.000000 3 C 2.472313 1.477131 0.000000 4 C 2.871424 2.520869 1.487874 0.000000 5 C 2.426363 2.811674 2.526136 1.479003 0.000000 6 C 1.448675 2.436363 2.882658 2.476211 1.355399 7 H 1.089913 2.139420 3.469105 3.959850 3.388727 8 H 2.140011 1.090869 2.191373 3.493805 3.899303 9 H 3.426431 3.890835 3.494795 2.195335 1.090576 10 H 2.182313 3.395891 3.968531 3.472328 2.138254 11 C 4.202616 3.779086 2.491490 1.342250 2.442769 12 C 3.661986 2.445311 1.342806 2.491335 3.783160 13 H 4.028759 2.706373 2.136892 3.490654 4.661740 14 H 4.583706 3.455273 2.139810 2.778784 4.229105 15 H 4.905725 4.228414 2.780565 2.140113 3.454257 16 H 4.854193 4.655545 3.490113 2.135340 2.698789 17 S 2.912213 2.551101 2.815051 3.123872 3.169138 18 O 3.030455 3.094140 3.082441 2.678949 2.290334 19 O 3.960711 3.157838 3.110948 3.715603 4.224992 6 7 8 9 10 6 C 0.000000 7 H 2.179780 0.000000 8 H 3.438566 2.498994 0.000000 9 H 2.139342 4.298405 4.973554 0.000000 10 H 1.087039 2.465924 4.307404 2.501462 0.000000 11 C 3.663426 5.287590 4.663274 2.655103 4.550710 12 C 4.212595 4.548809 2.649030 4.665618 5.295529 13 H 4.867907 4.734144 2.453352 5.613965 5.923790 14 H 4.911672 5.531523 3.729096 4.945398 5.988738 15 H 4.588265 5.984424 4.943322 3.734442 5.536094 16 H 4.023824 5.912057 5.611418 2.458878 4.730132 17 S 3.214181 3.547759 2.984364 3.834925 3.951382 18 O 2.642055 3.792154 3.880454 2.643906 3.243365 19 O 4.448014 4.599558 3.251810 4.895766 5.289285 11 12 13 14 15 11 C 0.000000 12 C 2.960478 0.000000 13 H 4.040867 1.080419 0.000000 14 H 2.724868 1.080406 1.801536 0.000000 15 H 1.080450 2.726591 3.752783 2.115320 0.000000 16 H 1.080573 4.040947 5.121294 3.751765 1.802144 17 S 4.129190 3.671472 4.073902 4.380349 4.657882 18 O 3.560534 4.168182 4.848015 4.705290 4.329794 19 O 4.471683 3.446802 3.653327 4.030742 4.689092 16 17 18 19 16 H 0.000000 17 S 4.774957 0.000000 18 O 3.924444 1.425104 0.000000 19 O 5.237180 1.417040 2.599655 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2679470 1.0462746 0.9028929 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0677202597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000203 -0.000014 0.000085 Rot= 1.000000 0.000057 0.000019 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) = 0.474901179700E-03 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.72D-06 Max=6.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.88D-08 Max=7.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.82D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=2.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000648 -0.000338597 0.000557888 2 6 -0.003844418 -0.000783006 0.003525947 3 6 -0.001781890 -0.000769327 0.001411505 4 6 -0.002122481 -0.000853586 0.001572635 5 6 -0.005298706 -0.001639190 0.003438597 6 6 -0.000531992 -0.000516368 0.000484105 7 1 0.000131991 -0.000026490 -0.000082924 8 1 -0.000461223 -0.000063709 0.000387642 9 1 -0.000764071 -0.000192087 0.000500376 10 1 0.000104169 -0.000006897 -0.000025013 11 6 0.000586147 0.000746327 -0.000462641 12 6 0.000252494 0.000107563 -0.000865514 13 1 0.000019855 0.000033267 -0.000090430 14 1 0.000188096 0.000044437 -0.000214025 15 1 0.000314609 0.000116077 -0.000213314 16 1 -0.000003255 0.000091567 -0.000025699 17 16 0.004956729 0.002218551 -0.005867839 18 8 0.006495800 0.000582964 -0.004654326 19 8 0.001757498 0.001248503 0.000623030 ------------------------------------------------------------------- Cartesian Forces: Max 0.006495800 RMS 0.001972255 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 = 0.000000257 at pt 34 Maximum DWI gradient std dev = 0.004733679 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 2.44038 # 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 0.174452 -1.274777 1.623290 2 6 0 0.101638 0.078042 1.597650 3 6 0 -0.856473 0.784582 0.723794 4 6 0 -1.508868 -0.025293 -0.340275 5 6 0 -1.142435 -1.455923 -0.408612 6 6 0 -0.464942 -2.068048 0.591190 7 1 0 0.773289 -1.801483 2.366077 8 1 0 0.647901 0.693461 2.313817 9 1 0 -1.489828 -2.006157 -1.283850 10 1 0 -0.298740 -3.142459 0.597452 11 6 0 -2.440448 0.467344 -1.171890 12 6 0 -1.157346 2.072691 0.955654 13 1 0 -0.696160 2.659405 1.736937 14 1 0 -1.877085 2.633234 0.376735 15 1 0 -2.782238 1.492065 -1.150972 16 1 0 -2.923179 -0.123261 -1.937226 17 16 0 1.621755 0.144568 -0.484509 18 8 0 0.907111 -0.782018 -1.294455 19 8 0 1.868513 1.533913 -0.606239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355020 0.000000 3 C 2.472419 1.476753 0.000000 4 C 2.872344 2.521896 1.487870 0.000000 5 C 2.428091 2.815288 2.526653 1.478392 0.000000 6 C 1.450287 2.437145 2.882426 2.475935 1.353993 7 H 1.089843 2.138740 3.470007 3.960736 3.389441 8 H 2.138911 1.090889 2.190803 3.494633 3.903430 9 H 3.428732 3.896112 3.495710 2.194201 1.090633 10 H 2.182770 3.395927 3.968460 3.472817 2.137379 11 C 4.205439 3.779432 2.490629 1.342429 2.442619 12 C 3.664010 2.444551 1.342949 2.490891 3.783194 13 H 4.030964 2.705424 2.137083 3.490402 4.662452 14 H 4.586421 3.454705 2.140004 2.778031 4.228201 15 H 4.908560 4.227426 2.779182 2.140346 3.454083 16 H 4.857837 4.656757 3.489481 2.135446 2.698833 17 S 2.924387 2.578869 2.830411 3.138544 3.195008 18 O 3.048415 3.122941 3.104479 2.705558 2.332274 19 O 3.966029 3.177819 3.123465 3.729419 4.247821 6 7 8 9 10 6 C 0.000000 7 H 2.180481 0.000000 8 H 3.439737 2.498639 0.000000 9 H 2.137755 4.299484 4.980062 0.000000 10 H 1.087207 2.464852 4.307704 2.499834 0.000000 11 C 3.665963 5.290831 4.662529 2.652248 4.555015 12 C 4.214022 4.552568 2.646847 4.665075 5.297481 13 H 4.869806 4.738631 2.450353 5.614493 5.926043 14 H 4.913471 5.536125 3.727004 4.942819 5.991537 15 H 4.591231 5.988228 4.940484 3.731693 5.541080 16 H 4.027160 5.915972 5.611685 2.454932 4.735803 17 S 3.226005 3.554272 3.013354 3.866072 3.957712 18 O 2.663092 3.802199 3.906898 2.691457 3.256542 19 O 4.455668 4.599897 3.274597 4.926430 5.292855 11 12 13 14 15 11 C 0.000000 12 C 2.958028 0.000000 13 H 4.038433 1.080430 0.000000 14 H 2.721525 1.080453 1.801504 0.000000 15 H 1.080422 2.723100 3.748923 2.110796 0.000000 16 H 1.080548 4.038456 5.118820 3.747932 1.802038 17 S 4.132574 3.676294 4.078230 4.379165 4.653502 18 O 3.575203 4.180232 4.858314 4.712598 4.336282 19 O 4.474894 3.447553 3.651679 4.025451 4.682731 16 17 18 19 16 H 0.000000 17 S 4.778969 0.000000 18 O 3.939319 1.423127 0.000000 19 O 5.241952 1.416329 2.600284 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2642136 1.0387780 0.8979510 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5879041720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000204 -0.000014 0.000085 Rot= 1.000000 0.000061 0.000024 0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.668993156580E-03 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.50D-06 Max=6.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.63D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.75D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.64D-09 Max=2.86D-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 -0.000056859 -0.000338564 0.000514604 2 6 -0.003526826 -0.000768810 0.003166186 3 6 -0.001789466 -0.000725278 0.001415431 4 6 -0.002097174 -0.000792790 0.001548348 5 6 -0.004773929 -0.001456570 0.003197238 6 6 -0.000545636 -0.000476774 0.000508828 7 1 0.000112379 -0.000021828 -0.000070055 8 1 -0.000433705 -0.000067672 0.000356971 9 1 -0.000696330 -0.000168952 0.000480150 10 1 0.000077368 -0.000008951 -0.000016768 11 6 0.000579725 0.000666909 -0.000445792 12 6 0.000245400 0.000096512 -0.000821433 13 1 0.000029127 0.000035261 -0.000095339 14 1 0.000177062 0.000037097 -0.000199410 15 1 0.000294003 0.000099134 -0.000195244 16 1 0.000012616 0.000087311 -0.000036891 17 16 0.004675455 0.002121883 -0.005573613 18 8 0.006022078 0.000496138 -0.004355509 19 8 0.001694711 0.001185945 0.000622297 ------------------------------------------------------------------- Cartesian Forces: Max 0.006022078 RMS 0.001840698 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 = 0.000000100 at pt 33 Maximum DWI gradient std dev = 0.004683595 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 2.74549 # 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 0.174209 -1.275975 1.625334 2 6 0 0.088513 0.075138 1.609287 3 6 0 -0.863280 0.781684 0.729146 4 6 0 -1.516614 -0.028337 -0.334203 5 6 0 -1.160054 -1.461173 -0.396599 6 6 0 -0.467140 -2.069903 0.593101 7 1 0 0.778456 -1.802881 2.363487 8 1 0 0.629230 0.690683 2.329566 9 1 0 -1.520853 -2.014454 -1.264535 10 1 0 -0.295461 -3.143613 0.596988 11 6 0 -2.438389 0.469755 -1.173718 12 6 0 -1.156426 2.073180 0.952659 13 1 0 -0.694586 2.661188 1.732589 14 1 0 -1.869891 2.635419 0.367571 15 1 0 -2.770015 1.497910 -1.159704 16 1 0 -2.922349 -0.119520 -1.939267 17 16 0 1.628311 0.147515 -0.492403 18 8 0 0.923993 -0.780596 -1.306611 19 8 0 1.873332 1.537293 -0.604455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353923 0.000000 3 C 2.472548 1.476403 0.000000 4 C 2.873198 2.522755 1.487847 0.000000 5 C 2.429562 2.818289 2.527011 1.477852 0.000000 6 C 1.451605 2.437742 2.882183 2.475738 1.352845 7 H 1.089777 2.138176 3.470784 3.961551 3.390083 8 H 2.137927 1.090905 2.190254 3.495326 3.906917 9 H 3.430734 3.900681 3.496506 2.193217 1.090692 10 H 2.183154 3.395960 3.968355 3.473223 2.136666 11 C 4.208080 3.779693 2.489812 1.342591 2.442649 12 C 3.666049 2.444014 1.343077 2.490406 3.783141 13 H 4.033306 2.704830 2.137263 3.490115 4.663042 14 H 4.589042 3.454308 2.140172 2.777208 4.227278 15 H 4.911143 4.226437 2.777836 2.140536 3.454051 16 H 4.861321 4.657834 3.488891 2.135565 2.699174 17 S 2.936928 2.606399 2.846467 3.153808 3.220564 18 O 3.066575 3.151630 3.127199 2.732771 2.373723 19 O 3.971581 3.197520 3.136636 3.743791 4.270297 6 7 8 9 10 6 C 0.000000 7 H 2.181072 0.000000 8 H 3.440665 2.498256 0.000000 9 H 2.136398 4.300480 4.985799 0.000000 10 H 1.087356 2.464016 4.307982 2.498370 0.000000 11 C 3.668424 5.293844 4.661770 2.649795 4.558944 12 C 4.215392 4.556101 2.644946 4.664494 5.299310 13 H 4.871692 4.742974 2.447807 5.614900 5.928289 14 H 4.915142 5.540391 3.725188 4.940335 5.994053 15 H 4.594001 5.991639 4.937761 3.729356 5.545549 16 H 4.030500 5.919743 5.611870 2.451577 4.741125 17 S 3.238236 3.561236 3.042483 3.897118 3.964743 18 O 2.684486 3.812593 3.933616 2.738878 3.270261 19 O 4.463610 4.600456 3.297426 4.956925 5.296981 11 12 13 14 15 11 C 0.000000 12 C 2.955653 0.000000 13 H 4.036069 1.080436 0.000000 14 H 2.718246 1.080496 1.801467 0.000000 15 H 1.080405 2.719684 3.745128 2.106352 0.000000 16 H 1.080521 4.036044 5.116424 3.744176 1.801944 17 S 4.135949 3.681188 4.082277 4.377971 4.649099 18 O 3.589798 4.192431 4.868513 4.719939 4.342680 19 O 4.478241 3.448364 3.649537 4.020253 4.676593 16 17 18 19 16 H 0.000000 17 S 4.782596 0.000000 18 O 3.953685 1.421404 0.000000 19 O 5.246457 1.415653 2.601322 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2605805 1.0312277 0.8929328 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1086704821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000203 -0.000017 0.000085 Rot= 1.000000 0.000063 0.000028 0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.172885986956E-02 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.45D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.42D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.69D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=2.86D-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 -0.000118086 -0.000324252 0.000475993 2 6 -0.003207568 -0.000737399 0.002826392 3 6 -0.001751796 -0.000669095 0.001382550 4 6 -0.002030678 -0.000727349 0.001492217 5 6 -0.004296676 -0.001293340 0.002952861 6 6 -0.000574167 -0.000435763 0.000524394 7 1 0.000093948 -0.000017640 -0.000059481 8 1 -0.000400558 -0.000069023 0.000323716 9 1 -0.000627704 -0.000147061 0.000453253 10 1 0.000053858 -0.000009952 -0.000009029 11 6 0.000558789 0.000571895 -0.000416025 12 6 0.000232711 0.000077861 -0.000754361 13 1 0.000035819 0.000034431 -0.000095627 14 1 0.000163503 0.000029834 -0.000181199 15 1 0.000270507 0.000081651 -0.000176662 16 1 0.000024714 0.000079326 -0.000043348 17 16 0.004384894 0.002007438 -0.005241338 18 8 0.005574814 0.000438873 -0.004060040 19 8 0.001613677 0.001109566 0.000605735 ------------------------------------------------------------------- Cartesian Forces: Max 0.005574814 RMS 0.001708329 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 19 Maximum DWI gradient std dev = 0.004814408 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.05060 # 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 0.173670 -1.277244 1.627382 2 6 0 0.075602 0.072176 1.620521 3 6 0 -0.870426 0.778769 0.734761 4 6 0 -1.524675 -0.031371 -0.327886 5 6 0 -1.177260 -1.466194 -0.384616 6 6 0 -0.469635 -2.071748 0.595282 7 1 0 0.783127 -1.804170 2.361134 8 1 0 0.610681 0.687692 2.345041 9 1 0 -1.551308 -2.022497 -1.245048 10 1 0 -0.293046 -3.144800 0.596861 11 6 0 -2.436282 0.471964 -1.175567 12 6 0 -1.155499 2.073636 0.949727 13 1 0 -0.692615 2.663047 1.727981 14 1 0 -1.862777 2.637450 0.358602 15 1 0 -2.757934 1.503341 -1.168294 16 1 0 -2.920970 -0.115911 -1.941693 17 16 0 1.634976 0.150532 -0.500416 18 8 0 0.940940 -0.779219 -1.318909 19 8 0 1.878287 1.540712 -0.602591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352996 0.000000 3 C 2.472671 1.476081 0.000000 4 C 2.873960 2.523469 1.487812 0.000000 5 C 2.430813 2.820784 2.527254 1.477374 0.000000 6 C 1.452690 2.438197 2.881932 2.475578 1.351898 7 H 1.089715 2.137702 3.471441 3.962271 3.390647 8 H 2.137051 1.090917 2.189743 3.495902 3.909858 9 H 3.432464 3.904610 3.497189 2.192368 1.090746 10 H 2.183475 3.395986 3.968222 3.473544 2.136083 11 C 4.210475 3.779881 2.489053 1.342735 2.442784 12 C 3.668011 2.443648 1.343189 2.489907 3.783033 13 H 4.035649 2.704500 2.137430 3.489814 4.663538 14 H 4.591487 3.454039 2.140315 2.776362 4.226370 15 H 4.913427 4.225477 2.776564 2.140691 3.454102 16 H 4.864544 4.658775 3.488350 2.135687 2.699681 17 S 2.949828 2.633660 2.863107 3.169581 3.245903 18 O 3.085022 3.180241 3.150545 2.760554 2.414873 19 O 3.977358 3.216908 3.150316 3.758598 4.292478 6 7 8 9 10 6 C 0.000000 7 H 2.181569 0.000000 8 H 3.441402 2.497874 0.000000 9 H 2.135242 4.301372 4.990798 0.000000 10 H 1.087487 2.463351 4.308231 2.497082 0.000000 11 C 3.670705 5.296567 4.661030 2.647705 4.562449 12 C 4.216663 4.559355 2.643319 4.663904 5.300983 13 H 4.873501 4.747075 2.445684 5.615210 5.930446 14 H 4.916646 5.544270 3.723639 4.937996 5.996269 15 H 4.596496 5.994631 4.935218 3.727381 5.549474 16 H 4.033681 5.923248 5.611989 2.448746 4.745988 17 S 3.250918 3.568610 3.071538 3.927968 3.972468 18 O 2.706378 3.823369 3.960484 2.786126 3.284642 19 O 4.471857 4.601225 3.320091 4.987116 5.301641 11 12 13 14 15 11 C 0.000000 12 C 2.953410 0.000000 13 H 4.033833 1.080439 0.000000 14 H 2.715126 1.080536 1.801426 0.000000 15 H 1.080394 2.716440 3.741507 2.102123 0.000000 16 H 1.080494 4.033771 5.114165 3.740605 1.801861 17 S 4.139358 3.686189 4.086094 4.376865 4.644762 18 O 3.604391 4.204824 4.878651 4.727420 4.349073 19 O 4.481744 3.449283 3.647017 4.015257 4.670756 16 17 18 19 16 H 0.000000 17 S 4.785907 0.000000 18 O 3.967642 1.419877 0.000000 19 O 5.250758 1.415006 2.602654 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2570683 1.0236113 0.8878425 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6302338859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000202 -0.000023 0.000087 Rot= 1.000000 0.000065 0.000030 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) = -0.270584671665E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.90D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.22D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.63D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-09 Max=2.86D-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 -0.000181236 -0.000302101 0.000443853 2 6 -0.002896385 -0.000693854 0.002510000 3 6 -0.001680245 -0.000606724 0.001321585 4 6 -0.001934718 -0.000660573 0.001413115 5 6 -0.003866263 -0.001147782 0.002712617 6 6 -0.000613223 -0.000395777 0.000535937 7 1 0.000076489 -0.000014074 -0.000050268 8 1 -0.000364553 -0.000068211 0.000289905 9 1 -0.000561600 -0.000127081 0.000422632 10 1 0.000032763 -0.000010462 -0.000001374 11 6 0.000524030 0.000470371 -0.000376593 12 6 0.000213465 0.000054350 -0.000671294 13 1 0.000039708 0.000031370 -0.000091945 14 1 0.000148450 0.000023123 -0.000160991 15 1 0.000245766 0.000064642 -0.000158520 16 1 0.000032581 0.000068933 -0.000045473 17 16 0.004101238 0.001882486 -0.004889174 18 8 0.005162468 0.000404171 -0.003780556 19 8 0.001521263 0.001027194 0.000576543 ------------------------------------------------------------------- Cartesian Forces: Max 0.005162468 RMS 0.001579261 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 = 0.000000048 at pt 70 Maximum DWI gradient std dev = 0.005027247 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 3.35572 # 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 0.172783 -1.278553 1.629462 2 6 0 0.062941 0.069186 1.631351 3 6 0 -0.877819 0.775871 0.740554 4 6 0 -1.532968 -0.034379 -0.321395 5 6 0 -1.194122 -1.471018 -0.372672 6 6 0 -0.472522 -2.073580 0.597748 7 1 0 0.787249 -1.805361 2.359021 8 1 0 0.592433 0.684538 2.360114 9 1 0 -1.581108 -2.030267 -1.225501 10 1 0 -0.291546 -3.146022 0.597133 11 6 0 -2.434181 0.473913 -1.177390 12 6 0 -1.154597 2.074030 0.946935 13 1 0 -0.690332 2.664885 1.723271 14 1 0 -1.855834 2.639311 0.349979 15 1 0 -2.746098 1.508296 -1.176713 16 1 0 -2.919171 -0.112571 -1.944353 17 16 0 1.641766 0.153605 -0.508524 18 8 0 0.958030 -0.777827 -1.331395 19 8 0 1.883354 1.544154 -0.600677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352208 0.000000 3 C 2.472767 1.475789 0.000000 4 C 2.874612 2.524058 1.487770 0.000000 5 C 2.431874 2.822862 2.527416 1.476949 0.000000 6 C 1.453588 2.438545 2.881672 2.475422 1.351112 7 H 1.089658 2.137300 3.471980 3.962880 3.391131 8 H 2.136278 1.090924 2.189282 3.496378 3.912330 9 H 3.433950 3.907966 3.497770 2.191641 1.090795 10 H 2.183745 3.396002 3.968063 3.473779 2.135603 11 C 4.212578 3.780007 2.488363 1.342860 2.442965 12 C 3.669821 2.443404 1.343285 2.489420 3.782895 13 H 4.037879 2.704352 2.137582 3.489516 4.663955 14 H 4.593693 3.453861 2.140437 2.775537 4.225505 15 H 4.915384 4.224566 2.775396 2.140817 3.454189 16 H 4.867427 4.659581 3.487861 2.135806 2.700251 17 S 2.963101 2.660617 2.880229 3.185795 3.271103 18 O 3.103870 3.208813 3.174476 2.788887 2.455896 19 O 3.983371 3.235952 3.164370 3.773728 4.314408 6 7 8 9 10 6 C 0.000000 7 H 2.181982 0.000000 8 H 3.441988 2.497509 0.000000 9 H 2.134263 4.302150 4.995105 0.000000 10 H 1.087604 2.462807 4.308446 2.495971 0.000000 11 C 3.672730 5.298954 4.660331 2.645934 4.565495 12 C 4.217799 4.562283 2.641945 4.663329 5.302467 13 H 4.875171 4.750844 2.443937 5.615441 5.932440 14 H 4.917956 5.547725 3.722336 4.935845 5.998179 15 H 4.598663 5.997189 4.932900 3.725722 5.552839 16 H 4.036574 5.926392 5.612057 2.446368 4.750304 17 S 3.264108 3.576390 3.100334 3.958569 3.980918 18 O 2.728928 3.834601 3.987407 2.833204 3.299849 19 O 4.480444 4.602229 3.342409 5.016911 5.306853 11 12 13 14 15 11 C 0.000000 12 C 2.951350 0.000000 13 H 4.031774 1.080439 0.000000 14 H 2.712248 1.080571 1.801383 0.000000 15 H 1.080388 2.713450 3.738152 2.098226 0.000000 16 H 1.080469 4.031686 5.112089 3.737312 1.801787 17 S 4.142864 3.691346 4.089757 4.375953 4.640583 18 O 3.619070 4.217472 4.888798 4.735155 4.355554 19 O 4.485435 3.450365 3.644260 4.010567 4.665290 16 17 18 19 16 H 0.000000 17 S 4.789008 0.000000 18 O 3.981329 1.418512 0.000000 19 O 5.254946 1.414385 2.604184 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2536911 1.0159126 0.8826789 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1523580860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000204 -0.000031 0.000092 Rot= 1.000000 0.000067 0.000031 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) = -0.360306835296E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.71D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.91D-06 Max=6.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.37D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.05D-08 Max=7.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.58D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=2.84D-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 -0.000244449 -0.000277162 0.000419148 2 6 -0.002598813 -0.000642492 0.002217624 3 6 -0.001584943 -0.000542766 0.001240631 4 6 -0.001818966 -0.000594810 0.001318657 5 6 -0.003478407 -0.001017547 0.002480501 6 6 -0.000658570 -0.000358778 0.000546840 7 1 0.000059925 -0.000011231 -0.000041757 8 1 -0.000327528 -0.000065650 0.000256758 9 1 -0.000499681 -0.000109193 0.000390248 10 1 0.000013534 -0.000010892 0.000006408 11 6 0.000477123 0.000369693 -0.000330463 12 6 0.000187237 0.000028567 -0.000578780 13 1 0.000040902 0.000026822 -0.000085191 14 1 0.000132559 0.000017181 -0.000140036 15 1 0.000220814 0.000048794 -0.000141213 16 1 0.000036377 0.000057379 -0.000044096 17 16 0.003833117 0.001752204 -0.004531317 18 8 0.004787028 0.000386067 -0.003521938 19 8 0.001422742 0.000943817 0.000537977 ------------------------------------------------------------------- Cartesian Forces: Max 0.004787028 RMS 0.001455951 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 = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005258642 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.66083 # 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 0.171490 -1.279880 1.631611 2 6 0 0.050569 0.066197 1.641767 3 6 0 -0.885375 0.773016 0.746449 4 6 0 -1.541421 -0.037345 -0.314796 5 6 0 -1.210685 -1.475665 -0.360784 6 6 0 -0.475889 -2.075403 0.600526 7 1 0 0.790754 -1.806472 2.357179 8 1 0 0.574650 0.681274 2.374665 9 1 0 -1.610191 -2.037752 -1.205990 10 1 0 -0.291039 -3.147286 0.597888 11 6 0 -2.432149 0.475561 -1.179143 12 6 0 -1.153765 2.074336 0.944356 13 1 0 -0.687843 2.666613 1.718613 14 1 0 -1.849157 2.640989 0.341835 15 1 0 -2.734599 1.512731 -1.184930 16 1 0 -2.917106 -0.109609 -1.947098 17 16 0 1.648701 0.156721 -0.516701 18 8 0 0.975340 -0.776372 -1.344115 19 8 0 1.888514 1.547608 -0.598744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351536 0.000000 3 C 2.472824 1.475526 0.000000 4 C 2.875145 2.524538 1.487724 0.000000 5 C 2.432772 2.824591 2.527520 1.476572 0.000000 6 C 1.454336 2.438810 2.881400 2.475249 1.350456 7 H 1.089604 2.136955 3.472408 3.963370 3.391536 8 H 2.135601 1.090926 2.188875 3.496766 3.914395 9 H 3.435220 3.910812 3.498256 2.191024 1.090834 10 H 2.183970 3.396006 3.967881 3.473929 2.135209 11 C 4.214362 3.780080 2.487749 1.342968 2.443147 12 C 3.671428 2.443240 1.343366 2.488963 3.782742 13 H 4.039905 2.704315 2.137716 3.489232 4.664303 14 H 4.595623 3.453742 2.140540 2.774768 4.224708 15 H 4.917005 4.223723 2.774353 2.140921 3.454279 16 H 4.869920 4.660252 3.487428 2.135916 2.700809 17 S 2.976780 2.687230 2.897742 3.202391 3.296222 18 O 3.123242 3.237378 3.198956 2.817756 2.496929 19 O 3.989654 3.254614 3.178678 3.789084 4.336109 6 7 8 9 10 6 C 0.000000 7 H 2.182324 0.000000 8 H 3.442451 2.497176 0.000000 9 H 2.133439 4.302813 4.998772 0.000000 10 H 1.087709 2.462350 4.308623 2.495035 0.000000 11 C 3.674452 5.300977 4.659690 2.644443 4.568064 12 C 4.218776 4.564854 2.640799 4.662787 5.303741 13 H 4.876654 4.754209 2.442511 5.615611 5.934215 14 H 4.919059 5.550734 3.721252 4.933912 5.999785 15 H 4.600471 5.999314 4.930839 3.724335 5.555645 16 H 4.039094 5.929112 5.612084 2.444383 4.754015 17 S 3.277874 3.584605 3.128696 3.988885 3.990159 18 O 2.752304 3.846395 4.014301 2.880126 3.316071 19 O 4.489416 4.603522 3.364213 5.046236 5.312666 11 12 13 14 15 11 C 0.000000 12 C 2.949508 0.000000 13 H 4.029926 1.080439 0.000000 14 H 2.709674 1.080601 1.801339 0.000000 15 H 1.080385 2.710775 3.735133 2.094752 0.000000 16 H 1.080445 4.029825 5.110230 3.734370 1.801720 17 S 4.146544 3.696721 4.093363 4.375349 4.636660 18 O 3.633942 4.230452 4.899044 4.743266 4.362223 19 O 4.489352 3.451675 3.641418 4.006289 4.660259 16 17 18 19 16 H 0.000000 17 S 4.792030 0.000000 18 O 3.994909 1.417283 0.000000 19 O 5.259126 1.413792 2.605830 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2504579 1.0081146 0.8774370 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6745490786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000210 -0.000042 0.000101 Rot= 1.000000 0.000068 0.000031 0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.442479560780E-02 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.81D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.73D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.29D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.89D-08 Max=7.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.53D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.83D-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 -0.000305934 -0.000253048 0.000402021 2 6 -0.002317951 -0.000586750 0.001948842 3 6 -0.001474463 -0.000480573 0.001146838 4 6 -0.001691163 -0.000531768 0.001215269 5 6 -0.003127992 -0.000900392 0.002258577 6 6 -0.000706276 -0.000326131 0.000558901 7 1 0.000044296 -0.000009167 -0.000033566 8 1 -0.000290702 -0.000061714 0.000225019 9 1 -0.000442610 -0.000093360 0.000357325 10 1 -0.000004074 -0.000011489 0.000014363 11 6 0.000420483 0.000275315 -0.000280293 12 6 0.000154251 0.000002728 -0.000482568 13 1 0.000039723 0.000021515 -0.000076334 14 1 0.000116264 0.000012071 -0.000119287 15 1 0.000196284 0.000034563 -0.000124846 16 1 0.000036644 0.000045703 -0.000040185 17 16 0.003584331 0.001620451 -0.004178639 18 8 0.004446719 0.000379563 -0.003284537 19 8 0.001322172 0.000862485 0.000493098 ------------------------------------------------------------------- Cartesian Forces: Max 0.004446719 RMS 0.001339821 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005465813 at pt 71 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.96594 # 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 0.169740 -1.281218 1.633873 2 6 0 0.038529 0.063235 1.651749 3 6 0 -0.893013 0.770227 0.752373 4 6 0 -1.549965 -0.040253 -0.308154 5 6 0 -1.226971 -1.480144 -0.348975 6 6 0 -0.479819 -2.077224 0.603654 7 1 0 0.793561 -1.807526 2.355657 8 1 0 0.557490 0.677953 2.388578 9 1 0 -1.638493 -2.044943 -1.186615 10 1 0 -0.291621 -3.148614 0.599217 11 6 0 -2.430253 0.476880 -1.180781 12 6 0 -1.153053 2.074532 0.942054 13 1 0 -0.685264 2.668161 1.714146 14 1 0 -1.842846 2.642472 0.334286 15 1 0 -2.723535 1.516622 -1.192902 16 1 0 -2.914933 -0.107099 -1.949786 17 16 0 1.655804 0.159868 -0.524929 18 8 0 0.992936 -0.774809 -1.357114 19 8 0 1.893749 1.551065 -0.596820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350959 0.000000 3 C 2.472834 1.475291 0.000000 4 C 2.875560 2.524925 1.487677 0.000000 5 C 2.433528 2.826024 2.527582 1.476238 0.000000 6 C 1.454959 2.439008 2.881115 2.475047 1.349904 7 H 1.089553 2.136658 3.472731 3.963743 3.391867 8 H 2.135013 1.090924 2.188524 3.497078 3.916105 9 H 3.436296 3.913199 3.498656 2.190505 1.090865 10 H 2.184156 3.395998 3.967675 3.473997 2.134886 11 C 4.215820 3.780107 2.487216 1.343060 2.443303 12 C 3.672798 2.443122 1.343432 2.488549 3.782584 13 H 4.041666 2.704331 2.137831 3.488970 4.664585 14 H 4.597256 3.453656 2.140626 2.774081 4.223993 15 H 4.918292 4.222957 2.773448 2.141005 3.454349 16 H 4.871998 4.660794 3.487051 2.136015 2.701308 17 S 2.990909 2.713456 2.915563 3.219316 3.321293 18 O 3.143263 3.265956 3.223953 2.847145 2.538075 19 O 3.996251 3.272849 3.193128 3.804574 4.357585 6 7 8 9 10 6 C 0.000000 7 H 2.182602 0.000000 8 H 3.442814 2.496881 0.000000 9 H 2.132751 4.303364 5.001850 0.000000 10 H 1.087802 2.461954 4.308760 2.494263 0.000000 11 C 3.675846 5.302629 4.659116 2.643200 4.570158 12 C 4.219578 4.567050 2.639853 4.662291 5.304795 13 H 4.877918 4.757124 2.441357 5.615728 5.935730 14 H 4.919953 5.553293 3.720358 4.932217 6.001097 15 H 4.601913 6.001016 4.929045 3.723184 5.557906 16 H 4.041191 5.931375 5.612079 2.442738 4.757099 17 S 3.292289 3.593310 3.156457 4.018882 4.000278 18 O 2.776671 3.858875 4.041081 2.926897 3.333506 19 O 4.498827 4.605178 3.385337 5.075023 5.319147 11 12 13 14 15 11 C 0.000000 12 C 2.947908 0.000000 13 H 4.028313 1.080439 0.000000 14 H 2.707447 1.080626 1.801296 0.000000 15 H 1.080382 2.708452 3.732495 2.091759 0.000000 16 H 1.080423 4.028210 5.108609 3.731822 1.801659 17 S 4.150482 3.702385 4.097022 4.375171 4.633096 18 O 3.649115 4.243841 4.909484 4.751874 4.369185 19 O 4.493537 3.453281 3.638649 4.002532 4.655729 16 17 18 19 16 H 0.000000 17 S 4.795115 0.000000 18 O 4.008557 1.416174 0.000000 19 O 5.263406 1.413229 2.607528 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2473731 1.0002020 0.8721096 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1962222395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000220 -0.000054 0.000114 Rot= 1.000000 0.000068 0.000030 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) = -0.517595878404E-02 A.U. after 14 cycles NFock= 13 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=1.44D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.21D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.74D-08 Max=7.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.48D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.87D-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 -0.000364002 -0.000231994 0.000391921 2 6 -0.002055580 -0.000529282 0.001703049 3 6 -0.001355788 -0.000422397 0.001046258 4 6 -0.001557380 -0.000472653 0.001108203 5 6 -0.002810259 -0.000794564 0.002047841 6 6 -0.000752793 -0.000298539 0.000572577 7 1 0.000029707 -0.000007878 -0.000025525 8 1 -0.000254914 -0.000056736 0.000195167 9 1 -0.000390526 -0.000079454 0.000324605 10 1 -0.000020110 -0.000012362 0.000022371 11 6 0.000356981 0.000190874 -0.000228421 12 6 0.000115384 -0.000021425 -0.000387391 13 1 0.000036605 0.000016069 -0.000066283 14 1 0.000099884 0.000007772 -0.000099454 15 1 0.000172580 0.000022226 -0.000109412 16 1 0.000034118 0.000034680 -0.000034661 17 16 0.003355680 0.001490156 -0.003839224 18 8 0.004137747 0.000380547 -0.003066248 19 8 0.001222667 0.000784960 0.000444626 ------------------------------------------------------------------- Cartesian Forces: Max 0.004137747 RMS 0.001231617 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 = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.005617118 at pt 71 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 4.27105 # 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 0.167478 -1.282567 1.636294 2 6 0 0.026867 0.060323 1.661274 3 6 0 -0.900663 0.767520 0.758262 4 6 0 -1.558536 -0.043092 -0.301528 5 6 0 -1.242981 -1.484463 -0.337276 6 6 0 -0.484387 -2.079057 0.607171 7 1 0 0.795586 -1.808550 2.354517 8 1 0 0.541104 0.674627 2.401739 9 1 0 -1.665946 -2.051825 -1.167478 10 1 0 -0.293389 -3.150030 0.601219 11 6 0 -2.428561 0.477856 -1.182257 12 6 0 -1.152521 2.074600 0.940082 13 1 0 -0.682721 2.669476 1.709990 14 1 0 -1.837011 2.643748 0.327431 15 1 0 -2.713002 1.519959 -1.200572 16 1 0 -2.912810 -0.105086 -1.952292 17 16 0 1.663097 0.163033 -0.533190 18 8 0 1.010869 -0.773102 -1.370424 19 8 0 1.899042 1.554517 -0.594933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350463 0.000000 3 C 2.472797 1.475083 0.000000 4 C 2.875861 2.525230 1.487630 0.000000 5 C 2.434160 2.827203 2.527610 1.475942 0.000000 6 C 1.455478 2.439151 2.880819 2.474810 1.349440 7 H 1.089505 2.136399 3.472957 3.964002 3.392129 8 H 2.134505 1.090917 2.188228 3.497322 3.917503 9 H 3.437199 3.915178 3.498977 2.190072 1.090887 10 H 2.184306 3.395975 3.967448 3.473991 2.134621 11 C 4.216959 3.780096 2.486763 1.343136 2.443418 12 C 3.673920 2.443029 1.343484 2.488184 3.782427 13 H 4.043132 2.704361 2.137925 3.488736 4.664804 14 H 4.598592 3.453586 2.140699 2.773489 4.223367 15 H 4.919261 4.222272 2.772682 2.141074 3.454387 16 H 4.873663 4.661215 3.486729 2.136101 2.701720 17 S 3.005544 2.739246 2.933619 3.236522 3.346328 18 O 3.164050 3.294548 3.249427 2.877030 2.579393 19 O 4.003215 3.290612 3.207624 3.820116 4.378824 6 7 8 9 10 6 C 0.000000 7 H 2.182825 0.000000 8 H 3.443092 2.496629 0.000000 9 H 2.132183 4.303810 5.004390 0.000000 10 H 1.087886 2.461604 4.308857 2.493643 0.000000 11 C 3.676911 5.303918 4.658611 2.642174 4.571794 12 C 4.220202 4.568874 2.639079 4.661845 5.305629 13 H 4.878946 4.759572 2.440428 5.615802 5.936969 14 H 4.920644 5.555411 3.719627 4.930762 6.002131 15 H 4.602996 6.002318 4.927519 3.722238 5.559655 16 H 4.042853 5.933178 5.612047 2.441392 4.759566 17 S 3.307428 3.602578 3.183458 4.048512 4.011372 18 O 2.802176 3.872168 4.067654 2.973493 3.352349 19 O 4.508731 4.607287 3.405620 5.103200 5.326377 11 12 13 14 15 11 C 0.000000 12 C 2.946556 0.000000 13 H 4.026940 1.080439 0.000000 14 H 2.705582 1.080645 1.801253 0.000000 15 H 1.080379 2.706497 3.730255 2.089272 0.000000 16 H 1.080404 4.026845 5.107230 3.729688 1.801604 17 S 4.154765 3.708413 4.100851 4.375542 4.629999 18 O 3.664694 4.257711 4.920218 4.761092 4.376550 19 O 4.498033 3.455256 3.636111 3.999408 4.651768 16 17 18 19 16 H 0.000000 17 S 4.798403 0.000000 18 O 4.022447 1.415172 0.000000 19 O 5.267887 1.412696 2.609224 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2444373 0.9921637 0.8666891 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7168427027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000236 -0.000067 0.000130 Rot= 1.000000 0.000068 0.000029 0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.586182310587E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-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=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=7.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.41D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.28D-06 Max=1.38D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.15D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.61D-08 Max=7.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.44D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.74D-09 Max=2.78D-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 -0.000417111 -0.000215059 0.000387746 2 6 -0.001812827 -0.000472143 0.001479763 3 6 -0.001234447 -0.000369594 0.000943812 4 6 -0.001422285 -0.000418241 0.001001587 5 6 -0.002521263 -0.000698745 0.001848767 6 6 -0.000794971 -0.000276088 0.000587294 7 1 0.000016290 -0.000007304 -0.000017620 8 1 -0.000220801 -0.000051042 0.000167526 9 1 -0.000343337 -0.000067354 0.000292562 10 1 -0.000034484 -0.000013496 0.000030219 11 6 0.000289645 0.000118389 -0.000176886 12 6 0.000072089 -0.000042659 -0.000296901 13 1 0.000032025 0.000010945 -0.000055807 14 1 0.000083715 0.000004228 -0.000081040 15 1 0.000149981 0.000011916 -0.000094903 16 1 0.000029587 0.000024828 -0.000028307 17 16 0.003146271 0.001363598 -0.003518776 18 8 0.003855374 0.000385679 -0.002863874 19 8 0.001126548 0.000712143 0.000394836 ------------------------------------------------------------------- Cartesian Forces: Max 0.003855374 RMS 0.001131612 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005689020 at pt 71 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 4.57615 # 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 0.164662 -1.283938 1.638922 2 6 0 0.015628 0.057479 1.670316 3 6 0 -0.908261 0.764908 0.764059 4 6 0 -1.567075 -0.045849 -0.294970 5 6 0 -1.258698 -1.488620 -0.325725 6 6 0 -0.489649 -2.080918 0.611120 7 1 0 0.796751 -1.809575 2.353831 8 1 0 0.525631 0.671348 2.414048 9 1 0 -1.692473 -2.058382 -1.148691 10 1 0 -0.296431 -3.151561 0.603984 11 6 0 -2.427138 0.478493 -1.183529 12 6 0 -1.152232 2.074530 0.938482 13 1 0 -0.680341 2.670525 1.706244 14 1 0 -1.831762 2.644803 0.321349 15 1 0 -2.703094 1.522747 -1.207876 16 1 0 -2.910885 -0.103583 -1.954513 17 16 0 1.670601 0.166203 -0.541472 18 8 0 1.029174 -0.771222 -1.384062 19 8 0 1.904382 1.557958 -0.593108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350036 0.000000 3 C 2.472715 1.474899 0.000000 4 C 2.876059 2.525465 1.487584 0.000000 5 C 2.434684 2.828164 2.527612 1.475680 0.000000 6 C 1.455912 2.439250 2.880512 2.474540 1.349048 7 H 1.089461 2.136173 3.473097 3.964158 3.392330 8 H 2.134071 1.090905 2.187982 3.497509 3.918628 9 H 3.437951 3.916795 3.499224 2.189715 1.090900 10 H 2.184427 3.395937 3.967202 3.473918 2.134406 11 C 4.217798 3.780051 2.486386 1.343198 2.443484 12 C 3.674796 2.442943 1.343523 2.487872 3.782273 13 H 4.044297 2.704380 2.137999 3.488530 4.664963 14 H 4.599643 3.453521 2.140760 2.772998 4.222830 15 H 4.919936 4.221664 2.772052 2.141128 3.454389 16 H 4.874936 4.661523 3.486460 2.136174 2.702036 17 S 3.020742 2.764555 2.951845 3.253963 3.371318 18 O 3.185701 3.323138 3.275328 2.907369 2.620897 19 O 4.010606 3.307857 3.222079 3.835636 4.399797 6 7 8 9 10 6 C 0.000000 7 H 2.183001 0.000000 8 H 3.443299 2.496419 0.000000 9 H 2.131719 4.304161 5.006448 0.000000 10 H 1.087962 2.461288 4.308915 2.493159 0.000000 11 C 3.677664 5.304869 4.658175 2.641341 4.573009 12 C 4.220654 4.570341 2.638454 4.661450 5.306252 13 H 4.879740 4.761561 2.439685 5.615837 5.937933 14 H 4.921145 5.557117 3.719034 4.929540 6.002913 15 H 4.603747 6.003253 4.926244 3.721471 5.560937 16 H 4.044095 5.934542 5.611994 2.440311 4.761454 17 S 3.323357 3.612491 3.209552 4.077716 4.023537 18 O 2.828935 3.886392 4.093922 3.019859 3.372769 19 O 4.519178 4.609944 3.424912 5.130688 5.334434 11 12 13 14 15 11 C 0.000000 12 C 2.945445 0.000000 13 H 4.025803 1.080440 0.000000 14 H 2.704076 1.080660 1.801212 0.000000 15 H 1.080375 2.704901 3.728407 2.087285 0.000000 16 H 1.080388 4.025723 5.106088 3.727958 1.801553 17 S 4.159474 3.714884 4.104970 4.376581 4.627474 18 O 3.680773 4.272124 4.931334 4.771018 4.384422 19 O 4.502878 3.457673 3.633953 3.997029 4.648442 16 17 18 19 16 H 0.000000 17 S 4.802029 0.000000 18 O 4.036734 1.414267 0.000000 19 O 5.272659 1.412198 2.610877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2416483 0.9839944 0.8611692 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2360369606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000255 -0.000080 0.000150 Rot= 1.000000 0.000068 0.000027 0.000070 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648775684891E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-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=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.26D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.08D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.48D-08 Max=7.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.76D-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 -0.000463927 -0.000202363 0.000388044 2 6 -0.001590496 -0.000416953 0.001278649 3 6 -0.001114708 -0.000322794 0.000843331 4 6 -0.001289435 -0.000368984 0.000898530 5 6 -0.002257957 -0.000612066 0.001661674 6 6 -0.000830104 -0.000258305 0.000601772 7 1 0.000004176 -0.000007338 -0.000009932 8 1 -0.000188887 -0.000044953 0.000142325 9 1 -0.000300839 -0.000056885 0.000261555 10 1 -0.000047048 -0.000014782 0.000037642 11 6 0.000221425 0.000058572 -0.000127463 12 6 0.000026239 -0.000060237 -0.000213698 13 1 0.000026463 0.000006440 -0.000045508 14 1 0.000068068 0.000001369 -0.000064375 15 1 0.000128700 0.000003644 -0.000081340 16 1 0.000023800 0.000016423 -0.000021741 17 16 0.002954372 0.001242485 -0.003220977 18 8 0.003594676 0.000392315 -0.002674011 19 8 0.001035480 0.000644414 0.000345524 ------------------------------------------------------------------- Cartesian Forces: Max 0.003594676 RMS 0.001039736 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 = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.005668202 at pt 71 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 4.88124 # 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 0.161255 -1.285341 1.641805 2 6 0 0.004853 0.054721 1.678855 3 6 0 -0.915752 0.762397 0.769716 4 6 0 -1.575527 -0.048518 -0.288530 5 6 0 -1.274093 -1.492615 -0.314366 6 6 0 -0.495645 -2.082822 0.615532 7 1 0 0.796984 -1.810635 2.353667 8 1 0 0.511189 0.668164 2.425417 9 1 0 -1.717992 -2.064601 -1.130368 10 1 0 -0.300809 -3.153236 0.607590 11 6 0 -2.426042 0.478803 -1.184560 12 6 0 -1.152245 2.074312 0.937284 13 1 0 -0.678245 2.671292 1.702981 14 1 0 -1.827207 2.645625 0.316095 15 1 0 -2.693901 1.525006 -1.214745 16 1 0 -2.909284 -0.102579 -1.956364 17 16 0 1.678332 0.169368 -0.549767 18 8 0 1.047860 -0.769148 -1.398026 19 8 0 1.909759 1.561381 -0.591369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349667 0.000000 3 C 2.472593 1.474738 0.000000 4 C 2.876167 2.525641 1.487539 0.000000 5 C 2.435116 2.828936 2.527592 1.475448 0.000000 6 C 1.456272 2.439312 2.880197 2.474241 1.348717 7 H 1.089419 2.135977 3.473163 3.964224 3.392477 8 H 2.133702 1.090891 2.187781 3.497646 3.919516 9 H 3.438569 3.918093 3.499404 2.189424 1.090905 10 H 2.184522 3.395884 3.966942 3.473790 2.134233 11 C 4.218370 3.779979 2.486080 1.343247 2.443504 12 C 3.675446 2.442857 1.343551 2.487608 3.782121 13 H 4.045176 2.704376 2.138054 3.488352 4.665066 14 H 4.600433 3.453453 2.140810 2.772602 4.222374 15 H 4.920350 4.221129 2.771547 2.141171 3.454355 16 H 4.875855 4.661733 3.486240 2.136235 2.702260 17 S 3.036559 2.789343 2.970184 3.271593 3.396236 18 O 3.208285 3.351689 3.301591 2.938102 2.662553 19 O 4.018478 3.324547 3.236424 3.851065 4.420468 6 7 8 9 10 6 C 0.000000 7 H 2.183138 0.000000 8 H 3.443446 2.496251 0.000000 9 H 2.131345 4.304429 5.008079 0.000000 10 H 1.088031 2.460998 4.308936 2.492797 0.000000 11 C 3.678136 5.305514 4.657802 2.640677 4.573853 12 C 4.220949 4.571482 2.637955 4.661100 5.306685 13 H 4.880317 4.763125 2.439096 5.615837 5.938642 14 H 4.921476 5.558447 3.718560 4.928530 6.003470 15 H 4.604201 6.003861 4.925197 3.720860 5.561812 16 H 4.044956 5.935508 5.611924 2.439462 4.762827 17 S 3.340129 3.623137 3.234616 4.106425 4.036852 18 O 2.857020 3.901645 4.119781 3.065905 3.394890 19 O 4.530209 4.613242 3.443085 5.157406 5.343382 11 12 13 14 15 11 C 0.000000 12 C 2.944559 0.000000 13 H 4.024885 1.080441 0.000000 14 H 2.702903 1.080670 1.801173 0.000000 15 H 1.080371 2.703640 3.726925 2.085766 0.000000 16 H 1.080375 4.024828 5.105165 3.726605 1.801505 17 S 4.164685 3.721869 4.109496 4.378399 4.625622 18 O 3.697424 4.287121 4.942905 4.781725 4.392893 19 O 4.508106 3.460600 3.632315 3.995496 4.645816 16 17 18 19 16 H 0.000000 17 S 4.806110 0.000000 18 O 4.051549 1.413453 0.000000 19 O 5.277798 1.411733 2.612457 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2390010 0.9756955 0.8555463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7536664823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000279 -0.000093 0.000171 Rot= 1.000000 0.000067 0.000024 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) = -0.705905076251E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-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=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.12D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.03D-07 Max=3.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.36D-08 Max=7.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.36D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000503340 -0.000193304 0.000391183 2 6 -0.001389182 -0.000365022 0.001099450 3 6 -0.000999785 -0.000282069 0.000747683 4 6 -0.001161540 -0.000324970 0.000801216 5 6 -0.002018007 -0.000533965 0.001486913 6 6 -0.000856037 -0.000244316 0.000614297 7 1 -0.000006533 -0.000007830 -0.000002594 8 1 -0.000159631 -0.000038795 0.000119707 9 1 -0.000262801 -0.000047934 0.000231896 10 1 -0.000057652 -0.000016052 0.000044345 11 6 0.000155021 0.000011124 -0.000081603 12 6 -0.000020058 -0.000073873 -0.000139446 13 1 0.000020364 0.000002702 -0.000035804 14 1 0.000053261 -0.000000880 -0.000049649 15 1 0.000108926 -0.000002683 -0.000068794 16 1 0.000017405 0.000009552 -0.000015405 17 16 0.002777987 0.001128125 -0.002947761 18 8 0.003351057 0.000398423 -0.002493623 19 8 0.000950544 0.000581767 0.000297986 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351057 RMS 0.000955663 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005551556 at pt 71 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 5.18632 # 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 0.157234 -1.286793 1.644981 2 6 0 -0.005428 0.052061 1.686880 3 6 0 -0.923089 0.759993 0.775196 4 6 0 -1.583842 -0.051090 -0.282249 5 6 0 -1.289128 -1.496442 -0.303246 6 6 0 -0.502390 -2.084784 0.620430 7 1 0 0.796234 -1.811760 2.354090 8 1 0 0.497865 0.665116 2.435789 9 1 0 -1.742421 -2.070465 -1.112625 10 1 0 -0.306552 -3.155076 0.612089 11 6 0 -2.425322 0.478809 -1.185318 12 6 0 -1.152616 2.073947 0.936507 13 1 0 -0.676542 2.671778 1.700255 14 1 0 -1.823434 2.646207 0.311702 15 1 0 -2.685502 1.526766 -1.221112 16 1 0 -2.908115 -0.102042 -1.957787 17 16 0 1.686304 0.172515 -0.558072 18 8 0 1.066910 -0.766869 -1.412293 19 8 0 1.915166 1.564778 -0.589736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349350 0.000000 3 C 2.472440 1.474597 0.000000 4 C 2.876200 2.525767 1.487495 0.000000 5 C 2.435468 2.829549 2.527553 1.475242 0.000000 6 C 1.456571 2.439343 2.879879 2.473920 1.348436 7 H 1.089379 2.135805 3.473168 3.964216 3.392579 8 H 2.133391 1.090874 2.187620 3.497741 3.920203 9 H 3.439073 3.919118 3.499524 2.189188 1.090904 10 H 2.184593 3.395819 3.966673 3.473621 2.134095 11 C 4.218713 3.779884 2.485837 1.343285 2.443482 12 C 3.675897 2.442769 1.343569 2.487389 3.781970 13 H 4.045803 2.704346 2.138092 3.488198 4.665119 14 H 4.600996 3.453382 2.140852 2.772290 4.221988 15 H 4.920544 4.220660 2.771153 2.141203 3.454291 16 H 4.876468 4.661860 3.486062 2.136287 2.702402 17 S 3.053044 2.813588 2.988589 3.289367 3.421045 18 O 3.231835 3.380152 3.328139 2.969146 2.704289 19 O 4.026877 3.340655 3.250601 3.866347 4.440793 6 7 8 9 10 6 C 0.000000 7 H 2.183241 0.000000 8 H 3.443544 2.496121 0.000000 9 H 2.131047 4.304626 5.009344 0.000000 10 H 1.088093 2.460732 4.308926 2.492537 0.000000 11 C 3.678370 5.305897 4.657483 2.640158 4.574383 12 C 4.221107 4.572339 2.637563 4.660790 5.306954 13 H 4.880700 4.764314 2.438633 5.615804 5.939127 14 H 4.921661 5.559450 3.718184 4.927704 6.003836 15 H 4.604406 6.004191 4.924347 3.720382 5.562344 16 H 4.045489 5.936128 5.611840 2.438817 4.763760 17 S 3.357775 3.634593 3.258566 4.134567 4.051372 18 O 2.886446 3.917998 4.145133 3.111512 3.418780 19 O 4.541848 4.617265 3.460049 5.183275 5.353265 11 12 13 14 15 11 C 0.000000 12 C 2.943873 0.000000 13 H 4.024161 1.080444 0.000000 14 H 2.702027 1.080675 1.801136 0.000000 15 H 1.080365 2.702678 3.725769 2.084665 0.000000 16 H 1.080364 4.024133 5.104436 3.725586 1.801461 17 S 4.170458 3.729434 4.114535 4.381086 4.624533 18 O 3.714689 4.302719 4.954984 4.793259 4.402035 19 O 4.513743 3.464095 3.631316 3.994898 4.643945 16 17 18 19 16 H 0.000000 17 S 4.810745 0.000000 18 O 4.066987 1.412722 0.000000 19 O 5.283360 1.411303 2.613946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2364890 0.9672751 0.8498199 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2698542059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000307 -0.000106 0.000194 Rot= 1.000000 0.000067 0.000021 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) = -0.758077094935E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.24D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.33D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.70D-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 -0.000534581 -0.000186850 0.000395553 2 6 -0.001209259 -0.000317381 0.000941832 3 6 -0.000892035 -0.000247109 0.000658906 4 6 -0.001040621 -0.000286107 0.000711093 5 6 -0.001799640 -0.000464054 0.001324868 6 6 -0.000871313 -0.000233009 0.000623110 7 1 -0.000015768 -0.000008611 0.000004229 8 1 -0.000133387 -0.000032877 0.000099732 9 1 -0.000228955 -0.000040357 0.000203891 10 1 -0.000066156 -0.000017115 0.000050058 11 6 0.000092732 -0.000024933 -0.000040453 12 6 -0.000064678 -0.000083632 -0.000075024 13 1 0.000014126 -0.000000243 -0.000026972 14 1 0.000039627 -0.000002594 -0.000036923 15 1 0.000090808 -0.000007248 -0.000057338 16 1 0.000010959 0.000004163 -0.000009610 17 16 0.002615198 0.001021367 -0.002699628 18 8 0.003120600 0.000402534 -0.002320397 19 8 0.000872344 0.000524056 0.000253073 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120600 RMS 0.000878890 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 = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.005348865 at pt 71 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.49140 # 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 0.152592 -1.288305 1.648484 2 6 0 -0.015203 0.049508 1.694394 3 6 0 -0.930239 0.757696 0.780474 4 6 0 -1.591982 -0.053564 -0.276158 5 6 0 -1.303762 -1.500100 -0.292411 6 6 0 -0.509873 -2.086816 0.625820 7 1 0 0.794467 -1.812979 2.355152 8 1 0 0.485702 0.662237 2.445142 9 1 0 -1.765693 -2.075966 -1.095564 10 1 0 -0.313647 -3.157094 0.617501 11 6 0 -2.425013 0.478541 -1.185783 12 6 0 -1.153387 2.073437 0.936155 13 1 0 -0.675325 2.671993 1.698095 14 1 0 -1.820509 2.646546 0.308177 15 1 0 -2.677958 1.528066 -1.226920 16 1 0 -2.907454 -0.101927 -1.958746 17 16 0 1.694524 0.175635 -0.566388 18 8 0 1.086286 -0.764379 -1.426821 19 8 0 1.920599 1.568141 -0.588228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349076 0.000000 3 C 2.472264 1.474474 0.000000 4 C 2.876173 2.525853 1.487453 0.000000 5 C 2.435754 2.830029 2.527498 1.475060 0.000000 6 C 1.456819 2.439350 2.879561 2.473588 1.348200 7 H 1.089342 2.135655 3.473124 3.964148 3.392646 8 H 2.133130 1.090855 2.187492 3.497801 3.920724 9 H 3.439481 3.919914 3.499592 2.188998 1.090897 10 H 2.184645 3.395742 3.966400 3.473423 2.133986 11 C 4.218870 3.779772 2.485647 1.343314 2.443427 12 C 3.676181 2.442679 1.343579 2.487208 3.781819 13 H 4.046217 2.704294 2.138116 3.488065 4.665127 14 H 4.601370 3.453308 2.140887 2.772050 4.221659 15 H 4.920560 4.220246 2.770852 2.141225 3.454202 16 H 4.876831 4.661918 3.485923 2.136330 2.702478 17 S 3.070234 2.837289 3.007028 3.307247 3.445703 18 O 3.256345 3.408471 3.354883 3.000400 2.745996 19 O 4.035841 3.356179 3.264574 3.881434 4.460730 6 7 8 9 10 6 C 0.000000 7 H 2.183318 0.000000 8 H 3.443602 2.496023 0.000000 9 H 2.130813 4.304767 5.010303 0.000000 10 H 1.088150 2.460486 4.308889 2.492362 0.000000 11 C 3.678413 5.306065 4.657212 2.639763 4.574663 12 C 4.221152 4.572955 2.637260 4.660509 5.307086 13 H 4.880923 4.765185 2.438274 5.615741 5.939423 14 H 4.921725 5.560177 3.717891 4.927028 6.004044 15 H 4.604412 6.004295 4.923662 3.720017 5.562605 16 H 4.045758 5.936466 5.611745 2.438345 4.764339 17 S 3.376301 3.646928 3.281364 4.162072 4.067115 18 O 2.917172 3.935484 4.169896 3.156545 3.444437 19 O 4.554098 4.622081 3.475763 5.208229 5.364092 11 12 13 14 15 11 C 0.000000 12 C 2.943356 0.000000 13 H 4.023604 1.080446 0.000000 14 H 2.701404 1.080677 1.801102 0.000000 15 H 1.080359 2.701970 3.724893 2.083924 0.000000 16 H 1.080354 4.023607 5.103873 3.724848 1.801420 17 S 4.176840 3.737631 4.120178 4.384715 4.624281 18 O 3.732582 4.318911 4.967597 4.805630 4.411893 19 O 4.519805 3.468207 3.631058 3.995296 4.642872 16 17 18 19 16 H 0.000000 17 S 4.816005 0.000000 18 O 4.083104 1.412065 0.000000 19 O 5.289379 1.410907 2.615333 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2341040 0.9587469 0.8439938 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7849628134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000336 -0.000118 0.000218 Rot= 1.000000 0.000065 0.000019 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) = -0.805764312508E-02 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.92D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.13D-08 Max=7.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.67D-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 -0.000557228 -0.000181794 0.000399684 2 6 -0.001050770 -0.000274779 0.000805242 3 6 -0.000793084 -0.000217343 0.000578302 4 6 -0.000928175 -0.000252081 0.000628964 5 6 -0.001601452 -0.000402018 0.001175921 6 6 -0.000875174 -0.000223229 0.000626630 7 1 -0.000023507 -0.000009500 0.000010389 8 1 -0.000110425 -0.000027462 0.000082407 9 1 -0.000199010 -0.000034019 0.000177827 10 1 -0.000072501 -0.000017806 0.000054549 11 6 0.000036414 -0.000051038 -0.000004732 12 6 -0.000105705 -0.000089875 -0.000020671 13 1 0.000008090 -0.000002439 -0.000019165 14 1 0.000027442 -0.000003859 -0.000026175 15 1 0.000074478 -0.000010289 -0.000047052 16 1 0.000004883 0.000000115 -0.000004546 17 16 0.002464358 0.000922769 -0.002475874 18 8 0.002900314 0.000403672 -0.002152923 19 8 0.000801053 0.000470974 0.000211224 ------------------------------------------------------------------- Cartesian Forces: Max 0.002900314 RMS 0.000808805 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 = 0.000000058 at pt 68 Maximum DWI gradient std dev = 0.005082119 at pt 71 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.79648 # 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 0.147334 -1.289889 1.652336 2 6 0 -0.024478 0.047063 1.701418 3 6 0 -0.937184 0.755503 0.785538 4 6 0 -1.599914 -0.055937 -0.270281 5 6 0 -1.317959 -1.503588 -0.281900 6 6 0 -0.518057 -2.088920 0.631689 7 1 0 0.791676 -1.814312 2.356887 8 1 0 0.474692 0.659545 2.453494 9 1 0 -1.787761 -2.081102 -1.079271 10 1 0 -0.322032 -3.159291 0.623810 11 6 0 -2.425135 0.478033 -1.185943 12 6 0 -1.154587 2.072790 0.936223 13 1 0 -0.674662 2.671957 1.696514 14 1 0 -1.818466 2.646646 0.305498 15 1 0 -2.671308 1.528951 -1.232130 16 1 0 -2.907346 -0.102180 -1.959230 17 16 0 1.703000 0.178721 -0.574719 18 8 0 1.105924 -0.761684 -1.441554 19 8 0 1.926058 1.571461 -0.586863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348840 0.000000 3 C 2.472073 1.474366 0.000000 4 C 2.876103 2.525906 1.487414 0.000000 5 C 2.435985 2.830400 2.527430 1.474898 0.000000 6 C 1.457023 2.439337 2.879250 2.473253 1.347999 7 H 1.089306 2.135524 3.473045 3.964037 3.392684 8 H 2.132911 1.090836 2.187391 3.497835 3.921112 9 H 3.439809 3.920520 3.499617 2.188845 1.090887 10 H 2.184681 3.395656 3.966129 3.473209 2.133901 11 C 4.218883 3.779649 2.485503 1.343336 2.443349 12 C 3.676333 2.442589 1.343583 2.487056 3.781665 13 H 4.046462 2.704225 2.138128 3.487948 4.665097 14 H 4.601592 3.453233 2.140916 2.771866 4.221372 15 H 4.920442 4.219882 2.770630 2.141240 3.454096 16 H 4.877000 4.661925 3.485816 2.136368 2.702504 17 S 3.088153 2.860474 3.025483 3.325205 3.470173 18 O 3.281776 3.436590 3.381728 3.031752 2.787549 19 O 4.045392 3.371143 3.278327 3.896296 4.480243 6 7 8 9 10 6 C 0.000000 7 H 2.183373 0.000000 8 H 3.443629 2.495952 0.000000 9 H 2.130632 4.304863 5.011014 0.000000 10 H 1.088201 2.460258 4.308830 2.492255 0.000000 11 C 3.678312 5.306068 4.656978 2.639469 4.574754 12 C 4.221107 4.573378 2.637029 4.660251 5.307110 13 H 4.881017 4.765800 2.437999 5.615651 5.939570 14 H 4.921692 5.560682 3.717665 4.926472 6.004127 15 H 4.604270 6.004224 4.923109 3.719744 5.562663 16 H 4.045825 5.936583 5.611643 2.438017 4.764648 17 S 3.395690 3.660191 3.303030 4.188888 4.084060 18 O 2.949102 3.954102 4.194012 3.200863 3.471787 19 O 4.566942 4.627736 3.490247 5.232220 5.375839 11 12 13 14 15 11 C 0.000000 12 C 2.942980 0.000000 13 H 4.023185 1.080449 0.000000 14 H 2.700986 1.080676 1.801070 0.000000 15 H 1.080352 2.701474 3.724247 2.083478 0.000000 16 H 1.080346 4.023222 5.103448 3.724339 1.801382 17 S 4.183860 3.746498 4.126500 4.389324 4.624920 18 O 3.751082 4.335664 4.980748 4.818814 4.422482 19 O 4.526297 3.472967 3.631617 3.996723 4.642624 16 17 18 19 16 H 0.000000 17 S 4.821936 0.000000 18 O 4.099912 1.411475 0.000000 19 O 5.295873 1.410542 2.616617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2318369 0.9501285 0.8380745 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2995301646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000366 -0.000128 0.000242 Rot= 1.000000 0.000064 0.000016 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) = -0.849397309878E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-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=1.45D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.03D-08 Max=7.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.26D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.64D-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 -0.000571265 -0.000177032 0.000402374 2 6 -0.000913367 -0.000237624 0.000688829 3 6 -0.000703956 -0.000192086 0.000506628 4 6 -0.000825217 -0.000222474 0.000555181 5 6 -0.001422204 -0.000347534 0.001040299 6 6 -0.000867602 -0.000213927 0.000623741 7 1 -0.000029763 -0.000010343 0.000015745 8 1 -0.000090859 -0.000022738 0.000067659 9 1 -0.000172655 -0.000028754 0.000153949 10 1 -0.000076703 -0.000018018 0.000057672 11 6 -0.000012617 -0.000068801 0.000025173 12 6 -0.000141591 -0.000093098 0.000023832 13 1 0.000002522 -0.000003993 -0.000012443 14 1 0.000016924 -0.000004754 -0.000017309 15 1 0.000060004 -0.000012090 -0.000037972 16 1 -0.000000518 -0.000002789 -0.000000303 17 16 0.002324120 0.000832540 -0.002274952 18 8 0.002688217 0.000401303 -0.001990687 19 8 0.000736530 0.000422210 0.000172583 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688217 RMS 0.000744760 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 = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004781385 at pt 71 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.10157 # 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 0.141480 -1.291550 1.656549 2 6 0 -0.033284 0.044725 1.707989 3 6 0 -0.943919 0.753407 0.790388 4 6 0 -1.607620 -0.058213 -0.264629 5 6 0 -1.331693 -1.506907 -0.271744 6 6 0 -0.526882 -2.091096 0.638008 7 1 0 0.787877 -1.815772 2.359312 8 1 0 0.464774 0.657044 2.460905 9 1 0 -1.808599 -2.085877 -1.063807 10 1 0 -0.331604 -3.161657 0.630965 11 6 0 -2.425693 0.477321 -1.185799 12 6 0 -1.156229 2.072016 0.936695 13 1 0 -0.674598 2.671695 1.695506 14 1 0 -1.817302 2.646520 0.303622 15 1 0 -2.665565 1.529469 -1.236721 16 1 0 -2.907808 -0.102743 -1.959248 17 16 0 1.711736 0.181764 -0.583074 18 8 0 1.125751 -0.758792 -1.456426 19 8 0 1.931547 1.574731 -0.585655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348636 0.000000 3 C 2.471877 1.474272 0.000000 4 C 2.876004 2.525936 1.487376 0.000000 5 C 2.436171 2.830683 2.527353 1.474755 0.000000 6 C 1.457191 2.439309 2.878947 2.472925 1.347830 7 H 1.089272 2.135410 3.472941 3.963898 3.392702 8 H 2.132727 1.090816 2.187311 3.497848 3.921396 9 H 3.440073 3.920977 3.499606 2.188721 1.090876 10 H 2.184704 3.395564 3.965863 3.472991 2.133836 11 C 4.218795 3.779520 2.485396 1.343352 2.443255 12 C 3.676387 2.442501 1.343582 2.486928 3.781509 13 H 4.046581 2.704148 2.138131 3.487845 4.665036 14 H 4.601700 3.453159 2.140939 2.771725 4.221116 15 H 4.920230 4.219560 2.770471 2.141249 3.453980 16 H 4.877029 4.661895 3.485736 2.136400 2.702497 17 S 3.106810 2.883200 3.043958 3.343221 3.494424 18 O 3.308056 3.464465 3.408585 3.063088 2.828812 19 O 4.055538 3.385599 3.291865 3.910917 4.499308 6 7 8 9 10 6 C 0.000000 7 H 2.183411 0.000000 8 H 3.443632 2.495903 0.000000 9 H 2.130493 4.304926 5.011530 0.000000 10 H 1.088248 2.460047 4.308755 2.492201 0.000000 11 C 3.678114 5.305952 4.656775 2.639256 4.574713 12 C 4.220995 4.573651 2.636857 4.660008 5.307053 13 H 4.881014 4.766218 2.437791 5.615537 5.939604 14 H 4.921586 5.561014 3.717493 4.926005 6.004113 15 H 4.604027 6.004028 4.922660 3.719546 5.562579 16 H 4.045751 5.936541 5.611536 2.437806 4.764765 17 S 3.415896 3.674412 3.323645 4.214980 4.102145 18 O 2.982094 3.973817 4.217459 3.244335 3.500692 19 O 4.580340 4.634255 3.503584 5.255224 5.388450 11 12 13 14 15 11 C 0.000000 12 C 2.942716 0.000000 13 H 4.022876 1.080452 0.000000 14 H 2.700729 1.080673 1.801041 0.000000 15 H 1.080346 2.701146 3.723786 2.083268 0.000000 16 H 1.080339 4.022946 5.103133 3.724008 1.801345 17 S 4.191534 3.756059 4.133555 4.394925 4.626481 18 O 3.770142 4.352923 4.994414 4.832750 4.433789 19 O 4.533214 3.478391 3.633045 3.999177 4.643207 16 17 18 19 16 H 0.000000 17 S 4.828560 0.000000 18 O 4.117381 1.410945 0.000000 19 O 5.302833 1.410206 2.617801 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2296782 0.9414392 0.8320714 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8141792205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000396 -0.000136 0.000266 Rot= 1.000000 0.000062 0.000014 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) = -0.889360932177E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.93D-08 Max=7.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000577035 -0.000171697 0.000402752 2 6 -0.000796246 -0.000205980 0.000591381 3 6 -0.000625108 -0.000170632 0.000444115 4 6 -0.000732291 -0.000196800 0.000489719 5 6 -0.001260747 -0.000300164 0.000917995 6 6 -0.000849249 -0.000204324 0.000613900 7 1 -0.000034611 -0.000011015 0.000020220 8 1 -0.000074665 -0.000018807 0.000055385 9 1 -0.000149562 -0.000024404 0.000132419 10 1 -0.000078857 -0.000017716 0.000059370 11 6 -0.000053624 -0.000079873 0.000049279 12 6 -0.000171276 -0.000093875 0.000059081 13 1 -0.000002397 -0.000005017 -0.000006803 14 1 0.000008182 -0.000005352 -0.000010186 15 1 0.000047420 -0.000012929 -0.000030103 16 1 -0.000005046 -0.000004752 0.000003095 17 16 0.002193390 0.000750567 -0.002094735 18 8 0.002483316 0.000395288 -0.001833964 19 8 0.000678407 0.000377483 0.000137078 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483316 RMS 0.000686121 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.004475036 at pt 71 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.40665 # 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 0.135063 -1.293289 1.661124 2 6 0 -0.041676 0.042485 1.714164 3 6 0 -0.950455 0.751399 0.795038 4 6 0 -1.615095 -0.060397 -0.259202 5 6 0 -1.344946 -1.510064 -0.261960 6 6 0 -0.536269 -2.093336 0.644733 7 1 0 0.783109 -1.817362 2.362427 8 1 0 0.455836 0.654727 2.467476 9 1 0 -1.828209 -2.090305 -1.049207 10 1 0 -0.342223 -3.164171 0.638883 11 6 0 -2.426677 0.476439 -1.185361 12 6 0 -1.158310 2.071129 0.937547 13 1 0 -0.675151 2.671234 1.695051 14 1 0 -1.816980 2.646187 0.302482 15 1 0 -2.660717 1.529671 -1.240691 16 1 0 -2.908825 -0.103559 -1.958829 17 16 0 1.720738 0.184760 -0.591466 18 8 0 1.145680 -0.755715 -1.471371 19 8 0 1.937073 1.577944 -0.584621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348459 0.000000 3 C 2.471680 1.474189 0.000000 4 C 2.875887 2.525947 1.487340 0.000000 5 C 2.436323 2.830899 2.527268 1.474626 0.000000 6 C 1.457330 2.439269 2.878655 2.472611 1.347686 7 H 1.089240 2.135309 3.472822 3.963742 3.392707 8 H 2.132572 1.090796 2.187247 3.497846 3.921601 9 H 3.440286 3.921316 3.499568 2.188619 1.090863 10 H 2.184715 3.395468 3.965605 3.472776 2.133786 11 C 4.218640 3.779390 2.485319 1.343364 2.443154 12 C 3.676369 2.442418 1.343578 2.486818 3.781348 13 H 4.046609 2.704067 2.138126 3.487751 4.664951 14 H 4.601722 3.453088 2.140957 2.771613 4.220880 15 H 4.919961 4.219274 2.770360 2.141252 3.453861 16 H 4.876963 4.661840 3.485678 2.136430 2.702469 17 S 3.126205 2.905559 3.062474 3.361292 3.518440 18 O 3.335095 3.492073 3.435372 3.094301 2.869657 19 O 4.066274 3.399631 3.305216 3.925297 4.517914 6 7 8 9 10 6 C 0.000000 7 H 2.183436 0.000000 8 H 3.443619 2.495870 0.000000 9 H 2.130388 4.304966 5.011898 0.000000 10 H 1.088291 2.459853 4.308670 2.492186 0.000000 11 C 3.677856 5.305756 4.656595 2.639106 4.574588 12 C 4.220835 4.573813 2.636730 4.659774 5.306936 13 H 4.880940 4.766488 2.437636 5.615404 5.939553 14 H 4.921426 5.561215 3.717365 4.925601 6.004027 15 H 4.603725 6.003751 4.922289 3.719404 5.562406 16 H 4.045587 5.936393 5.611427 2.437684 4.764756 17 S 3.436857 3.689597 3.343347 4.240339 4.121275 18 O 3.015970 3.994566 4.240253 3.286848 3.530961 19 O 4.594238 4.641641 3.515919 5.277238 5.401834 11 12 13 14 15 11 C 0.000000 12 C 2.942538 0.000000 13 H 4.022653 1.080454 0.000000 14 H 2.700595 1.080668 1.801013 0.000000 15 H 1.080340 2.700949 3.723469 2.083239 0.000000 16 H 1.080333 4.022756 5.102903 3.723810 1.801311 17 S 4.199861 3.766323 4.141377 4.401501 4.628977 18 O 3.789688 4.370618 5.008556 4.847354 4.445768 19 O 4.540541 3.484483 3.635368 4.002625 4.644613 16 17 18 19 16 H 0.000000 17 S 4.835873 0.000000 18 O 4.135449 1.410467 0.000000 19 O 5.310238 1.409897 2.618891 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2276179 0.9326984 0.8259951 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3295243532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000425 -0.000144 0.000288 Rot= 1.000000 0.000060 0.000012 0.000054 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.925994814958E-02 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=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.79D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.84D-08 Max=7.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=2.55D-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 -0.000575233 -0.000165294 0.000400343 2 6 -0.000698171 -0.000179576 0.000511387 3 6 -0.000556498 -0.000152311 0.000390595 4 6 -0.000649505 -0.000174553 0.000432269 5 6 -0.001115902 -0.000259360 0.000808684 6 6 -0.000821311 -0.000193950 0.000597183 7 1 -0.000038150 -0.000011445 0.000023777 8 1 -0.000061671 -0.000015673 0.000045432 9 1 -0.000129400 -0.000020823 0.000113298 10 1 -0.000079134 -0.000016942 0.000059686 11 6 -0.000086393 -0.000085776 0.000067897 12 6 -0.000194269 -0.000092741 0.000085904 13 1 -0.000006557 -0.000005630 -0.000002191 14 1 0.000001233 -0.000005713 -0.000004641 15 1 0.000036676 -0.000013073 -0.000023394 16 1 -0.000008612 -0.000005974 0.000005680 17 16 0.002071252 0.000676502 -0.001932911 18 8 0.002285487 0.000385826 -0.001683536 19 8 0.000626158 0.000336506 0.000104538 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285487 RMS 0.000632320 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 = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.004186212 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 6.71174 # 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 0.128120 -1.295102 1.666055 2 6 0 -0.049726 0.040332 1.720017 3 6 0 -0.956818 0.749469 0.799513 4 6 0 -1.622344 -0.062495 -0.253990 5 6 0 -1.357712 -1.513064 -0.252557 6 6 0 -0.546126 -2.095627 0.651809 7 1 0 0.777427 -1.819080 2.366215 8 1 0 0.447721 0.652575 2.473342 9 1 0 -1.846617 -2.094406 -1.035480 10 1 0 -0.353722 -3.166806 0.647455 11 6 0 -2.428063 0.475419 -1.184644 12 6 0 -1.160813 2.070144 0.938748 13 1 0 -0.676318 2.670601 1.695121 14 1 0 -1.817431 2.645671 0.301996 15 1 0 -2.656732 1.529602 -1.244056 16 1 0 -2.910359 -0.104576 -1.958014 17 16 0 1.730011 0.187705 -0.599908 18 8 0 1.165625 -0.752470 -1.486325 19 8 0 1.942643 1.581092 -0.583777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348305 0.000000 3 C 2.471489 1.474116 0.000000 4 C 2.875765 2.525947 1.487306 0.000000 5 C 2.436448 2.831063 2.527177 1.474511 0.000000 6 C 1.457445 2.439222 2.878377 2.472315 1.347564 7 H 1.089209 2.135221 3.472694 3.963580 3.392703 8 H 2.132440 1.090776 2.187195 3.497833 3.921748 9 H 3.440460 3.921567 3.499509 2.188536 1.090850 10 H 2.184718 3.395370 3.965356 3.472571 2.133748 11 C 4.218448 3.779265 2.485266 1.343373 2.443052 12 C 3.676303 2.442341 1.343571 2.486721 3.781184 13 H 4.046574 2.703988 2.138116 3.487665 4.664847 14 H 4.601686 3.453021 2.140971 2.771523 4.220657 15 H 4.919665 4.219020 2.770287 2.141252 3.453743 16 H 4.876842 4.661773 3.485638 2.136457 2.702431 17 S 3.146325 2.927667 3.081073 3.379430 3.542217 18 O 3.362792 3.519410 3.462029 3.125298 2.909968 19 O 4.077589 3.413348 3.318427 3.939450 4.536061 6 7 8 9 10 6 C 0.000000 7 H 2.183451 0.000000 8 H 3.443592 2.495849 0.000000 9 H 2.130310 4.304990 5.012157 0.000000 10 H 1.088330 2.459674 4.308577 2.492197 0.000000 11 C 3.677570 5.305515 4.656434 2.639002 4.574416 12 C 4.220642 4.573893 2.636638 4.659547 5.306777 13 H 4.880817 4.766652 2.437523 5.615253 5.939443 14 H 4.921228 5.561321 3.717269 4.925243 6.003887 15 H 4.603395 6.003430 4.921976 3.719304 5.562186 16 H 4.045374 5.936181 5.611318 2.437630 4.764673 17 S 3.458496 3.705737 3.362326 4.264976 4.141328 18 O 3.050538 4.016269 4.262452 3.328311 3.562366 19 O 4.608569 4.649876 3.527451 5.298284 5.415880 11 12 13 14 15 11 C 0.000000 12 C 2.942425 0.000000 13 H 4.022497 1.080456 0.000000 14 H 2.700549 1.080662 1.800988 0.000000 15 H 1.080334 2.700850 3.723262 2.083342 0.000000 16 H 1.080326 4.022629 5.102739 3.723707 1.801278 17 S 4.208833 3.777288 4.149982 4.409011 4.632400 18 O 3.809635 4.388672 5.023123 4.862518 4.458359 19 O 4.548255 3.491231 3.638593 4.007003 4.646813 16 17 18 19 16 H 0.000000 17 S 4.843853 0.000000 18 O 4.154022 1.410034 0.000000 19 O 5.318047 1.409610 2.619898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2256458 0.9239233 0.8198564 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8460966371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000452 -0.000149 0.000308 Rot= 1.000000 0.000057 0.000010 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.959597492749E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.45D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.75D-08 Max=7.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.53D-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 -0.000566855 -0.000157680 0.000395053 2 6 -0.000617490 -0.000157881 0.000447033 3 6 -0.000497689 -0.000136555 0.000345567 4 6 -0.000576570 -0.000155258 0.000382351 5 6 -0.000986455 -0.000224437 0.000711724 6 6 -0.000785312 -0.000182635 0.000574229 7 1 -0.000040521 -0.000011600 0.000026442 8 1 -0.000051586 -0.000013266 0.000037617 9 1 -0.000111837 -0.000017875 0.000096544 10 1 -0.000077772 -0.000015796 0.000058740 11 6 -0.000111190 -0.000087843 0.000081559 12 6 -0.000210572 -0.000090162 0.000105296 13 1 -0.000009923 -0.000005931 0.000001476 14 1 -0.000004010 -0.000005884 -0.000000489 15 1 0.000027671 -0.000012737 -0.000017765 16 1 -0.000011213 -0.000006644 0.000007520 17 16 0.001956908 0.000609834 -0.001787203 18 8 0.002095228 0.000373334 -0.001540462 19 8 0.000579189 0.000299018 0.000074767 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095228 RMS 0.000582877 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.003928331 at pt 71 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.01684 # 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 0.120696 -1.296982 1.671331 2 6 0 -0.057525 0.038252 1.725631 3 6 0 -0.963043 0.747605 0.803849 4 6 0 -1.629381 -0.064514 -0.248975 5 6 0 -1.369992 -1.515916 -0.243534 6 6 0 -0.556355 -2.097953 0.659171 7 1 0 0.770897 -1.820916 2.370646 8 1 0 0.440244 0.650559 2.478662 9 1 0 -1.863861 -2.098201 -1.022613 10 1 0 -0.365918 -3.169525 0.656558 11 6 0 -2.429820 0.474290 -1.183671 12 6 0 -1.163709 2.069075 0.940265 13 1 0 -0.678076 2.669822 1.695678 14 1 0 -1.818563 2.645000 0.302070 15 1 0 -2.653562 1.529305 -1.246841 16 1 0 -2.912350 -0.105747 -1.956854 17 16 0 1.739562 0.190596 -0.608416 18 8 0 1.185503 -0.749072 -1.501236 19 8 0 1.948268 1.584171 -0.583140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348169 0.000000 3 C 2.471305 1.474051 0.000000 4 C 2.875642 2.525939 1.487274 0.000000 5 C 2.436552 2.831187 2.527083 1.474409 0.000000 6 C 1.457539 2.439169 2.878112 2.472042 1.347460 7 H 1.089179 2.135142 3.472564 3.963420 3.392693 8 H 2.132325 1.090756 2.187151 3.497812 3.921852 9 H 3.440603 3.921751 3.499436 2.188465 1.090838 10 H 2.184714 3.395270 3.965118 3.472380 2.133718 11 C 4.218242 3.779148 2.485231 1.343379 2.442952 12 C 3.676206 2.442271 1.343562 2.486634 3.781018 13 H 4.046499 2.703912 2.138102 3.487586 4.664729 14 H 4.601611 3.452958 2.140983 2.771445 4.220442 15 H 4.919363 4.218797 2.770242 2.141248 3.453629 16 H 4.876692 4.661702 3.485612 2.136483 2.702390 17 S 3.167153 2.949663 3.099811 3.397655 3.565761 18 O 3.391047 3.546502 3.488511 3.156003 2.949648 19 O 4.089462 3.426878 3.331563 3.953404 4.553759 6 7 8 9 10 6 C 0.000000 7 H 2.183460 0.000000 8 H 3.443556 2.495834 0.000000 9 H 2.130251 4.305002 5.012336 0.000000 10 H 1.088365 2.459511 4.308480 2.492225 0.000000 11 C 3.677278 5.305255 4.656289 2.638931 4.574224 12 C 4.220429 4.573917 2.636574 4.659323 5.306590 13 H 4.880660 4.766741 2.437442 5.615090 5.939291 14 H 4.921006 5.561359 3.717198 4.924916 6.003711 15 H 4.603061 6.003092 4.921708 3.719235 5.561947 16 H 4.045143 5.935939 5.611211 2.437623 4.764554 17 S 3.480728 3.722809 3.380806 4.288917 4.162165 18 O 3.085597 4.038839 4.284153 3.368657 3.594659 19 O 4.623258 4.658934 3.538417 5.318395 5.430463 11 12 13 14 15 11 C 0.000000 12 C 2.942360 0.000000 13 H 4.022390 1.080456 0.000000 14 H 2.700564 1.080656 1.800964 0.000000 15 H 1.080328 2.700823 3.723137 2.083536 0.000000 16 H 1.080319 4.022548 5.102623 3.723670 1.801246 17 S 4.218430 3.788943 4.159373 4.417391 4.636731 18 O 3.829886 4.407004 5.038057 4.878120 4.471481 19 O 4.556328 3.498613 3.642709 4.012228 4.649769 16 17 18 19 16 H 0.000000 17 S 4.852462 0.000000 18 O 4.172991 1.409640 0.000000 19 O 5.326210 1.409344 2.620827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2237517 0.9151290 0.8136658 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3643040807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000476 -0.000153 0.000326 Rot= 1.000000 0.000055 0.000010 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.990432815433E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.36D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.67D-08 Max=6.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.11D-09 Max=2.51D-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 -0.000553063 -0.000148989 0.000387118 2 6 -0.000552276 -0.000140191 0.000396359 3 6 -0.000447896 -0.000122897 0.000308270 4 6 -0.000512852 -0.000138470 0.000339315 5 6 -0.000871074 -0.000194666 0.000626208 6 6 -0.000743048 -0.000170465 0.000546071 7 1 -0.000041889 -0.000011494 0.000028295 8 1 -0.000044042 -0.000011464 0.000031725 9 1 -0.000096569 -0.000015442 0.000082026 10 1 -0.000075037 -0.000014413 0.000056720 11 6 -0.000128689 -0.000087180 0.000090960 12 6 -0.000220610 -0.000086510 0.000118338 13 1 -0.000012517 -0.000006001 0.000004307 14 1 -0.000007712 -0.000005897 0.000002462 15 1 0.000020249 -0.000012104 -0.000013101 16 1 -0.000012910 -0.000006908 0.000008707 17 16 0.001849618 0.000549917 -0.001655533 18 8 0.001913416 0.000358366 -0.001405852 19 8 0.000536899 0.000264807 0.000047604 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913416 RMS 0.000537406 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.003706010 at pt 71 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.32194 # 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 0.112831 -1.298917 1.676935 2 6 0 -0.065171 0.036229 1.731099 3 6 0 -0.969173 0.745796 0.808087 4 6 0 -1.636227 -0.066465 -0.244134 5 6 0 -1.381793 -1.518630 -0.234882 6 6 0 -0.566855 -2.100298 0.666753 7 1 0 0.763588 -1.822854 2.375688 8 1 0 0.433197 0.648649 2.483613 9 1 0 -1.879990 -2.101716 -1.010583 10 1 0 -0.378618 -3.172293 0.666057 11 6 0 -2.431910 0.473075 -1.182466 12 6 0 -1.166964 2.067940 0.942062 13 1 0 -0.680391 2.668923 1.696681 14 1 0 -1.820269 2.644207 0.302600 15 1 0 -2.651150 1.528819 -1.249083 16 1 0 -2.914726 -0.107033 -1.955407 17 16 0 1.749398 0.193429 -0.617007 18 8 0 1.205237 -0.745536 -1.516061 19 8 0 1.953958 1.587175 -0.582725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348049 0.000000 3 C 2.471131 1.473994 0.000000 4 C 2.875526 2.525927 1.487245 0.000000 5 C 2.436641 2.831283 2.526988 1.474316 0.000000 6 C 1.457618 2.439112 2.877861 2.471791 1.347370 7 H 1.089151 2.135071 3.472434 3.963266 3.392681 8 H 2.132224 1.090736 2.187114 3.497786 3.921926 9 H 3.440723 3.921887 3.499353 2.188404 1.090826 10 H 2.184704 3.395170 3.964890 3.472204 2.133694 11 C 4.218038 3.779041 2.485211 1.343385 2.442858 12 C 3.676091 2.442207 1.343553 2.486554 3.780851 13 H 4.046400 2.703841 2.138086 3.487510 4.664601 14 H 4.601511 3.452901 2.140991 2.771377 4.220232 15 H 4.919071 4.218601 2.770219 2.141242 3.453522 16 H 4.876536 4.661632 3.485598 2.136507 2.702351 17 S 3.188671 2.971696 3.118755 3.415997 3.589084 18 O 3.419768 3.573394 3.514797 3.186355 2.988615 19 O 4.101871 3.440363 3.344694 3.967191 4.571024 6 7 8 9 10 6 C 0.000000 7 H 2.183463 0.000000 8 H 3.443514 2.495823 0.000000 9 H 2.130207 4.305009 5.012459 0.000000 10 H 1.088397 2.459362 4.308382 2.492263 0.000000 11 C 3.676995 5.304994 4.656157 2.638884 4.574031 12 C 4.220205 4.573903 2.636528 4.659104 5.306384 13 H 4.880482 4.766779 2.437385 5.614919 5.939113 14 H 4.920770 5.561352 3.717146 4.924612 6.003510 15 H 4.602738 6.002758 4.921474 3.719187 5.561710 16 H 4.044914 5.935690 5.611109 2.437649 4.764424 17 S 3.503463 3.740782 3.399037 4.312198 4.183635 18 O 3.120957 4.062189 4.305484 3.407838 3.627587 19 O 4.638227 4.668778 3.549081 5.337616 5.445449 11 12 13 14 15 11 C 0.000000 12 C 2.942329 0.000000 13 H 4.022319 1.080456 0.000000 14 H 2.700618 1.080648 1.800942 0.000000 15 H 1.080323 2.700846 3.723070 2.083788 0.000000 16 H 1.080313 4.022500 5.102542 3.723675 1.801215 17 S 4.228627 3.801270 4.169544 4.426568 4.641940 18 O 3.850343 4.425535 5.053300 4.894035 4.485052 19 O 4.564729 3.506604 3.647693 4.018197 4.653435 16 17 18 19 16 H 0.000000 17 S 4.861651 0.000000 18 O 4.192232 1.409278 0.000000 19 O 5.334668 1.409094 2.621687 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2219252 0.9063279 0.8074333 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8844228009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000498 -0.000156 0.000342 Rot= 1.000000 0.000052 0.000009 0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101873716276E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.58D-08 Max=6.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.14D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000535139 -0.000139542 0.000377003 2 6 -0.000500427 -0.000125742 0.000357310 3 6 -0.000406095 -0.000110954 0.000277794 4 6 -0.000457467 -0.000123769 0.000302430 5 6 -0.000768411 -0.000169328 0.000551062 6 6 -0.000696318 -0.000157681 0.000514024 7 1 -0.000042435 -0.000011166 0.000029448 8 1 -0.000038630 -0.000010126 0.000027518 9 1 -0.000083284 -0.000013427 0.000069530 10 1 -0.000071230 -0.000012924 0.000053854 11 6 -0.000139825 -0.000084658 0.000096838 12 6 -0.000225120 -0.000082074 0.000126139 13 1 -0.000014418 -0.000005907 0.000006425 14 1 -0.000010082 -0.000005784 0.000004409 15 1 0.000014217 -0.000011292 -0.000009274 16 1 -0.000013816 -0.000006898 0.000009348 17 16 0.001748651 0.000496141 -0.001536177 18 8 0.001741103 0.000341549 -0.001280624 19 8 0.000498726 0.000233582 0.000022943 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748651 RMS 0.000495605 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003518738 at pt 71 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.62705 # 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 0.104566 -1.300898 1.682856 2 6 0 -0.072769 0.034249 1.736515 3 6 0 -0.975256 0.744033 0.812270 4 6 0 -1.642904 -0.068353 -0.239438 5 6 0 -1.393122 -1.521215 -0.226591 6 6 0 -0.577526 -2.102641 0.674490 7 1 0 0.755566 -1.824878 2.381307 8 1 0 0.426363 0.646811 2.488377 9 1 0 -1.895050 -2.104974 -0.999358 10 1 0 -0.391636 -3.175074 0.675819 11 6 0 -2.434292 0.471796 -1.181052 12 6 0 -1.170539 2.066754 0.944103 13 1 0 -0.683224 2.667929 1.698088 14 1 0 -1.822430 2.643322 0.303486 15 1 0 -2.649434 1.528174 -1.250815 16 1 0 -2.917409 -0.108400 -1.953729 17 16 0 1.759524 0.196203 -0.625696 18 8 0 1.224759 -0.741878 -1.530770 19 8 0 1.959725 1.590099 -0.582550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347941 0.000000 3 C 2.470967 1.473942 0.000000 4 C 2.875419 2.525914 1.487217 0.000000 5 C 2.436718 2.831357 2.526893 1.474233 0.000000 6 C 1.457684 2.439052 2.877625 2.471563 1.347294 7 H 1.089123 2.135005 3.472308 3.963123 3.392668 8 H 2.132132 1.090716 2.187081 3.497756 3.921978 9 H 3.440825 3.921988 3.499265 2.188351 1.090815 10 H 2.184691 3.395071 3.964673 3.472043 2.133675 11 C 4.217845 3.778947 2.485203 1.343389 2.442770 12 C 3.675966 2.442149 1.343543 2.486480 3.780686 13 H 4.046287 2.703775 2.138068 3.487439 4.664469 14 H 4.601397 3.452847 2.140997 2.771313 4.220030 15 H 4.918800 4.218431 2.770211 2.141234 3.453422 16 H 4.876386 4.661570 3.485592 2.136530 2.702315 17 S 3.210858 2.993922 3.137975 3.434487 3.612199 18 O 3.448874 3.600154 3.540881 3.216313 3.026805 19 O 4.114796 3.453949 3.357896 3.980845 4.587871 6 7 8 9 10 6 C 0.000000 7 H 2.183463 0.000000 8 H 3.443467 2.495813 0.000000 9 H 2.130175 4.305011 5.012542 0.000000 10 H 1.088425 2.459226 4.308282 2.492306 0.000000 11 C 3.676730 5.304744 4.656038 2.638852 4.573848 12 C 4.219978 4.573864 2.636497 4.658892 5.306169 13 H 4.880293 4.766782 2.437347 5.614743 5.938918 14 H 4.920528 5.561314 3.717106 4.924326 6.003294 15 H 4.602437 6.002440 4.921269 3.719151 5.561485 16 H 4.044699 5.935451 5.611013 2.437694 4.764300 17 S 3.526609 3.759624 3.417282 4.334853 4.205585 18 O 3.156435 4.086243 4.326596 3.445814 3.660903 19 O 4.653399 4.679371 3.559717 5.355986 5.460702 11 12 13 14 15 11 C 0.000000 12 C 2.942320 0.000000 13 H 4.022274 1.080454 0.000000 14 H 2.700695 1.080641 1.800920 0.000000 15 H 1.080318 2.700901 3.723044 2.084069 0.000000 16 H 1.080305 4.022472 5.102485 3.723704 1.801186 17 S 4.239394 3.814249 4.180481 4.436459 4.647992 18 O 3.870913 4.444194 5.068798 4.910136 4.498987 19 O 4.573423 3.515170 3.653520 4.024803 4.657764 16 17 18 19 16 H 0.000000 17 S 4.871361 0.000000 18 O 4.211620 1.408946 0.000000 19 O 5.343357 1.408860 2.622483 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2201554 0.8975305 0.8011682 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4066213459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000516 -0.000157 0.000357 Rot= 1.000000 0.000050 0.000010 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) = -0.104472612111E-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=1.46D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=3.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.50D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.13D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-09 Max=2.47D-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 -0.000514379 -0.000129724 0.000365344 2 6 -0.000459774 -0.000113804 0.000327871 3 6 -0.000371145 -0.000100422 0.000253124 4 6 -0.000409387 -0.000110820 0.000270931 5 6 -0.000677077 -0.000147702 0.000485101 6 6 -0.000646874 -0.000144610 0.000479471 7 1 -0.000042345 -0.000010669 0.000030039 8 1 -0.000034943 -0.000009117 0.000024734 9 1 -0.000071707 -0.000011753 0.000058820 10 1 -0.000066639 -0.000011448 0.000050374 11 6 -0.000145688 -0.000080948 0.000099948 12 6 -0.000225031 -0.000077101 0.000129773 13 1 -0.000015715 -0.000005696 0.000007949 14 1 -0.000011357 -0.000005567 0.000005545 15 1 0.000009371 -0.000010391 -0.000006154 16 1 -0.000014072 -0.000006705 0.000009555 17 16 0.001653321 0.000447845 -0.001427704 18 8 0.001579280 0.000323484 -0.001165454 19 8 0.000464161 0.000205147 0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653321 RMS 0.000457234 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 = 0.000000037 at pt 90 Maximum DWI gradient std dev = 0.003361520 at pt 71 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.93216 # 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 0.095935 -1.302912 1.689081 2 6 0 -0.080421 0.032298 1.741975 3 6 0 -0.981336 0.742306 0.816445 4 6 0 -1.649433 -0.070186 -0.234861 5 6 0 -1.403981 -1.523676 -0.218650 6 6 0 -0.588273 -2.104966 0.682318 7 1 0 0.746890 -1.826970 2.387474 8 1 0 0.419532 0.645013 2.493135 9 1 0 -1.909077 -2.107995 -0.988912 10 1 0 -0.404789 -3.177835 0.685714 11 6 0 -2.436926 0.470469 -1.179450 12 6 0 -1.174392 2.065534 0.946356 13 1 0 -0.686531 2.666862 1.699862 14 1 0 -1.824931 2.642377 0.304626 15 1 0 -2.648359 1.527398 -1.252071 16 1 0 -2.920319 -0.109820 -1.951875 17 16 0 1.769941 0.198914 -0.634497 18 8 0 1.244009 -0.738112 -1.545345 19 8 0 1.965577 1.592938 -0.582628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347844 0.000000 3 C 2.470814 1.473895 0.000000 4 C 2.875321 2.525902 1.487192 0.000000 5 C 2.436785 2.831416 2.526801 1.474158 0.000000 6 C 1.457739 2.438992 2.877403 2.471357 1.347227 7 H 1.089097 2.134945 3.472186 3.962990 3.392656 8 H 2.132048 1.090695 2.187051 3.497726 3.922014 9 H 3.440912 3.922063 3.499176 2.188304 1.090804 10 H 2.184675 3.394975 3.964467 3.471898 2.133659 11 C 4.217670 3.778867 2.485203 1.343393 2.442689 12 C 3.675839 2.442095 1.343532 2.486410 3.780526 13 H 4.046168 2.703714 2.138049 3.487372 4.664336 14 H 4.601277 3.452796 2.141000 2.771254 4.219836 15 H 4.918555 4.218287 2.770215 2.141225 3.453330 16 H 4.876250 4.661517 3.485594 2.136553 2.702284 17 S 3.233696 3.016492 3.157537 3.453150 3.635110 18 O 3.478302 3.626861 3.566770 3.245843 3.064161 19 O 4.128216 3.467778 3.371242 3.994398 4.604311 6 7 8 9 10 6 C 0.000000 7 H 2.183460 0.000000 8 H 3.443416 2.495802 0.000000 9 H 2.130151 4.305010 5.012597 0.000000 10 H 1.088451 2.459103 4.308183 2.492351 0.000000 11 C 3.676488 5.304513 4.655932 2.638827 4.573679 12 C 4.219753 4.573809 2.636475 4.658687 5.305953 13 H 4.880102 4.766763 2.437320 5.614569 5.938716 14 H 4.920289 5.561257 3.717076 4.924060 6.003074 15 H 4.602161 6.002148 4.921091 3.719123 5.561280 16 H 4.044504 5.935231 5.610926 2.437747 4.764187 17 S 3.550076 3.779305 3.435796 4.356904 4.227865 18 O 3.191870 4.110938 4.347657 3.482549 3.694375 19 O 4.668697 4.690679 3.570594 5.373538 5.476093 11 12 13 14 15 11 C 0.000000 12 C 2.942325 0.000000 13 H 4.022246 1.080451 0.000000 14 H 2.700779 1.080633 1.800899 0.000000 15 H 1.080313 2.700973 3.723044 2.084352 0.000000 16 H 1.080297 4.022458 5.102446 3.723743 1.801158 17 S 4.250700 3.827854 4.192166 4.446974 4.654852 18 O 3.891507 4.462921 5.084506 4.926306 4.513210 19 O 4.582375 3.524279 3.660157 4.031934 4.662709 16 17 18 19 16 H 0.000000 17 S 4.881530 0.000000 18 O 4.231033 1.408640 0.000000 19 O 5.352214 1.408640 2.623219 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2184317 0.8887461 0.7948797 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9310028613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000531 -0.000157 0.000370 Rot= 1.000000 0.000047 0.000011 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) = -0.106859971435E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.42D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=2.45D-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 -0.000491974 -0.000119896 0.000352813 2 6 -0.000428241 -0.000103748 0.000306135 3 6 -0.000341876 -0.000091056 0.000233267 4 6 -0.000367551 -0.000099341 0.000244034 5 6 -0.000595705 -0.000129156 0.000427150 6 6 -0.000596323 -0.000131583 0.000443750 7 1 -0.000041804 -0.000010060 0.000030208 8 1 -0.000032589 -0.000008323 0.000023100 9 1 -0.000061575 -0.000010352 0.000049641 10 1 -0.000061549 -0.000010073 0.000046513 11 6 -0.000147400 -0.000076535 0.000100989 12 6 -0.000221309 -0.000071777 0.000130221 13 1 -0.000016522 -0.000005404 0.000009000 14 1 -0.000011764 -0.000005278 0.000006059 15 1 0.000005502 -0.000009455 -0.000003616 16 1 -0.000013821 -0.000006405 0.000009439 17 16 0.001562954 0.000404413 -0.001328976 18 8 0.001428774 0.000304732 -0.001060669 19 8 0.000432774 0.000179296 -0.000019056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562954 RMS 0.000422089 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 = 0.000000035 at pt 33 Maximum DWI gradient std dev = 0.003230836 at pt 71 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.23727 # 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 0.086966 -1.304947 1.695604 2 6 0 -0.088224 0.030364 1.747568 3 6 0 -0.987456 0.740610 0.820652 4 6 0 -1.655830 -0.071968 -0.230377 5 6 0 -1.414368 -1.526020 -0.211052 6 6 0 -0.599009 -2.107256 0.690180 7 1 0 0.737606 -1.829114 2.394169 8 1 0 0.412502 0.643227 2.498061 9 1 0 -1.922092 -2.110798 -0.979221 10 1 0 -0.417909 -3.180544 0.695624 11 6 0 -2.439773 0.469107 -1.177680 12 6 0 -1.178483 2.064294 0.948790 13 1 0 -0.690271 2.665742 1.701967 14 1 0 -1.827657 2.641402 0.305929 15 1 0 -2.647874 1.526513 -1.252879 16 1 0 -2.923377 -0.111273 -1.949892 17 16 0 1.780647 0.201556 -0.643423 18 8 0 1.262936 -0.734251 -1.559779 19 8 0 1.971520 1.595684 -0.582973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347756 0.000000 3 C 2.470673 1.473852 0.000000 4 C 2.875235 2.525892 1.487168 0.000000 5 C 2.436845 2.831463 2.526713 1.474091 0.000000 6 C 1.457786 2.438932 2.877195 2.471172 1.347169 7 H 1.089071 2.134888 3.472070 3.962870 3.392644 8 H 2.131969 1.090673 2.187022 3.497696 3.922038 9 H 3.440988 3.922120 3.499088 2.188262 1.090795 10 H 2.184657 3.394880 3.964274 3.471767 2.133645 11 C 4.217516 3.778804 2.485211 1.343396 2.442613 12 C 3.675715 2.442045 1.343522 2.486345 3.780375 13 H 4.046048 2.703656 2.138029 3.487308 4.664207 14 H 4.601157 3.452748 2.141002 2.771196 4.219655 15 H 4.918339 4.218169 2.770228 2.141215 3.453244 16 H 4.876132 4.661477 3.485600 2.136575 2.702255 17 S 3.257169 3.039543 3.177497 3.472002 3.657811 18 O 3.508007 3.653603 3.592483 3.274924 3.100632 19 O 4.142115 3.481981 3.384798 4.007875 4.620346 6 7 8 9 10 6 C 0.000000 7 H 2.183455 0.000000 8 H 3.443362 2.495787 0.000000 9 H 2.130132 4.305008 5.012632 0.000000 10 H 1.088473 2.458991 4.308084 2.492394 0.000000 11 C 3.676271 5.304306 4.655842 2.638805 4.573528 12 C 4.219538 4.573745 2.636458 4.658495 5.305742 13 H 4.879913 4.766729 2.437302 5.614400 5.938516 14 H 4.920059 5.561190 3.717050 4.923814 6.002859 15 H 4.601913 6.001888 4.920939 3.719097 5.561096 16 H 4.044332 5.935035 5.610851 2.437802 4.764090 17 S 3.573775 3.799805 3.454825 4.378357 4.250329 18 O 3.227119 4.136230 4.368838 3.518001 3.727792 19 O 4.684047 4.702676 3.581966 5.390291 5.491497 11 12 13 14 15 11 C 0.000000 12 C 2.942337 0.000000 13 H 4.022229 1.080447 0.000000 14 H 2.700861 1.080625 1.800878 0.000000 15 H 1.080309 2.701048 3.723058 2.084614 0.000000 16 H 1.080289 4.022450 5.102416 3.723782 1.801130 17 S 4.262506 3.842055 4.204581 4.458024 4.662482 18 O 3.912049 4.481663 5.100388 4.942436 4.527657 19 O 4.591553 3.533895 3.667575 4.039483 4.668229 16 17 18 19 16 H 0.000000 17 S 4.892092 0.000000 18 O 4.250354 1.408356 0.000000 19 O 5.361174 1.408432 2.623898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2167432 0.8799839 0.7885771 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4576517776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000543 -0.000157 0.000381 Rot= 1.000000 0.000044 0.000013 0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109054579421E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=3.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.35D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.11D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.99D-09 Max=2.44D-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 -0.000468965 -0.000110364 0.000340006 2 6 -0.000403905 -0.000095065 0.000290387 3 6 -0.000317189 -0.000082656 0.000217277 4 6 -0.000330935 -0.000089081 0.000221005 5 6 -0.000523003 -0.000113163 0.000376111 6 6 -0.000546035 -0.000118883 0.000408043 7 1 -0.000040972 -0.000009389 0.000030080 8 1 -0.000031232 -0.000007664 0.000022348 9 1 -0.000052665 -0.000009168 0.000041757 10 1 -0.000056210 -0.000008852 0.000042479 11 6 -0.000146010 -0.000071772 0.000100566 12 6 -0.000214888 -0.000066282 0.000128360 13 1 -0.000016953 -0.000005060 0.000009685 14 1 -0.000011512 -0.000004944 0.000006113 15 1 0.000002406 -0.000008519 -0.000001538 16 1 -0.000013201 -0.000006042 0.000009094 17 16 0.001476921 0.000365297 -0.001239087 18 8 0.001290144 0.000285776 -0.000966257 19 8 0.000404202 0.000155830 -0.000036429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476921 RMS 0.000389985 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 = 0.000000035 at pt 35 Maximum DWI gradient std dev = 0.003124907 at pt 71 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.54238 # 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 0.077680 -1.306992 1.702424 2 6 0 -0.096264 0.028440 1.753377 3 6 0 -0.993650 0.738941 0.824931 4 6 0 -1.662107 -0.073702 -0.225966 5 6 0 -1.424270 -1.528249 -0.203795 6 6 0 -0.609650 -2.109495 0.698025 7 1 0 0.727747 -1.831294 2.401382 8 1 0 0.405093 0.641431 2.503311 9 1 0 -1.934097 -2.113395 -0.970276 10 1 0 -0.430846 -3.183177 0.705441 11 6 0 -2.442798 0.467724 -1.175755 12 6 0 -1.182776 2.063051 0.951378 13 1 0 -0.694408 2.664589 1.704375 14 1 0 -1.830503 2.640424 0.307311 15 1 0 -2.647938 1.525537 -1.253256 16 1 0 -2.926514 -0.112739 -1.947823 17 16 0 1.791629 0.204125 -0.652483 18 8 0 1.281501 -0.730311 -1.574072 19 8 0 1.977561 1.598331 -0.583593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347676 0.000000 3 C 2.470543 1.473813 0.000000 4 C 2.875161 2.525885 1.487147 0.000000 5 C 2.436900 2.831502 2.526631 1.474030 0.000000 6 C 1.457825 2.438873 2.877003 2.471007 1.347119 7 H 1.089046 2.134833 3.471961 3.962762 3.392633 8 H 2.131894 1.090651 2.186996 3.497668 3.922054 9 H 3.441056 3.922165 3.499004 2.188224 1.090786 10 H 2.184638 3.394789 3.964093 3.471650 2.133632 11 C 4.217386 3.778758 2.485223 1.343399 2.442543 12 C 3.675596 2.441997 1.343512 2.486285 3.780236 13 H 4.045933 2.703601 2.138010 3.487247 4.664086 14 H 4.601043 3.452702 2.141003 2.771141 4.219490 15 H 4.918156 4.218078 2.770246 2.141204 3.453164 16 H 4.876036 4.661451 3.485611 2.136596 2.702229 17 S 3.281262 3.063195 3.197898 3.491045 3.680278 18 O 3.537961 3.680469 3.618042 3.303536 3.136169 19 O 4.156479 3.496674 3.398614 4.021289 4.635968 6 7 8 9 10 6 C 0.000000 7 H 2.183450 0.000000 8 H 3.443306 2.495769 0.000000 9 H 2.130118 4.305006 5.012653 0.000000 10 H 1.088493 2.458890 4.307987 2.492434 0.000000 11 C 3.676077 5.304126 4.655770 2.638782 4.573393 12 C 4.219337 4.573678 2.636442 4.658319 5.305543 13 H 4.879734 4.766687 2.437288 5.614242 5.938324 14 H 4.919845 5.561118 3.717026 4.923592 6.002656 15 H 4.601692 6.001661 4.920817 3.719068 5.560933 16 H 4.044181 5.934866 5.610791 2.437850 4.764006 17 S 3.597617 3.821108 3.474587 4.399196 4.272841 18 O 3.262058 4.162095 4.390310 3.552121 3.760966 19 O 4.699380 4.715340 3.594063 5.406246 5.506800 11 12 13 14 15 11 C 0.000000 12 C 2.942350 0.000000 13 H 4.022218 1.080442 0.000000 14 H 2.700929 1.080617 1.800856 0.000000 15 H 1.080304 2.701117 3.723077 2.084837 0.000000 16 H 1.080281 4.022444 5.102391 3.723813 1.801104 17 S 4.274772 3.856820 4.217705 4.469518 4.670847 18 O 3.932474 4.500381 5.116422 4.958430 4.542275 19 O 4.600924 3.543985 3.675747 4.047347 4.674290 16 17 18 19 16 H 0.000000 17 S 4.902977 0.000000 18 O 4.269481 1.408094 0.000000 19 O 5.370180 1.408235 2.624523 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2150792 0.8712537 0.7822706 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9866771674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000553 -0.000155 0.000391 Rot= 1.000000 0.000041 0.000016 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111074161815E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.27D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=2.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000446210 -0.000101342 0.000327450 2 6 -0.000385052 -0.000087377 0.000279084 3 6 -0.000296073 -0.000075065 0.000204299 4 6 -0.000298624 -0.000079852 0.000201181 5 6 -0.000457844 -0.000099281 0.000331021 6 6 -0.000497109 -0.000106727 0.000373301 7 1 -0.000039987 -0.000008694 0.000029758 8 1 -0.000030598 -0.000007089 0.000022228 9 1 -0.000044771 -0.000008155 0.000034964 10 1 -0.000050820 -0.000007800 0.000038433 11 6 -0.000142448 -0.000066894 0.000099179 12 6 -0.000206607 -0.000060769 0.000124923 13 1 -0.000017100 -0.000004688 0.000010094 14 1 -0.000010787 -0.000004600 0.000005869 15 1 -0.000000074 -0.000007604 0.000000169 16 1 -0.000012336 -0.000005651 0.000008614 17 16 0.001394624 0.000329995 -0.001157188 18 8 0.001163668 0.000267043 -0.000881935 19 8 0.000378147 0.000134550 -0.000051444 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394624 RMS 0.000360731 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.003048389 at pt 71 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.84749 # 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 0.068093 -1.309037 1.709543 2 6 0 -0.104615 0.026519 1.759473 3 6 0 -0.999943 0.737298 0.829311 4 6 0 -1.668265 -0.075388 -0.221610 5 6 0 -1.433666 -1.530365 -0.196881 6 6 0 -0.620126 -2.111670 0.705807 7 1 0 0.717333 -1.833497 2.409112 8 1 0 0.397147 0.639607 2.509024 9 1 0 -1.945078 -2.115794 -0.962078 10 1 0 -0.443466 -3.185710 0.715077 11 6 0 -2.445971 0.466328 -1.173687 12 6 0 -1.187234 2.061817 0.954098 13 1 0 -0.698908 2.663419 1.707061 14 1 0 -1.833373 2.639467 0.308699 15 1 0 -2.648522 1.524485 -1.253215 16 1 0 -2.929666 -0.114206 -1.945702 17 16 0 1.802868 0.206616 -0.661682 18 8 0 1.299673 -0.726305 -1.588234 19 8 0 1.983700 1.600869 -0.584493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347602 0.000000 3 C 2.470424 1.473777 0.000000 4 C 2.875097 2.525882 1.487128 0.000000 5 C 2.436949 2.831534 2.526555 1.473976 0.000000 6 C 1.457859 2.438815 2.876827 2.470859 1.347075 7 H 1.089022 2.134781 3.471858 3.962667 3.392623 8 H 2.131820 1.090628 2.186971 3.497644 3.922063 9 H 3.441115 3.922199 3.498927 2.188189 1.090777 10 H 2.184619 3.394702 3.963926 3.471544 2.133620 11 C 4.217280 3.778730 2.485240 1.343403 2.442476 12 C 3.675486 2.441952 1.343503 2.486228 3.780113 13 H 4.045825 2.703548 2.137992 3.487190 4.663978 14 H 4.600937 3.452658 2.141002 2.771088 4.219346 15 H 4.918005 4.218015 2.770269 2.141193 3.453089 16 H 4.875961 4.661441 3.485625 2.136616 2.702202 17 S 3.305958 3.087543 3.218763 3.510265 3.702472 18 O 3.568151 3.707548 3.643472 3.331668 3.170728 19 O 4.171296 3.511953 3.412730 4.034647 4.651157 6 7 8 9 10 6 C 0.000000 7 H 2.183443 0.000000 8 H 3.443249 2.495745 0.000000 9 H 2.130107 4.305002 5.012664 0.000000 10 H 1.088511 2.458798 4.307892 2.492470 0.000000 11 C 3.675906 5.303973 4.655718 2.638754 4.573274 12 C 4.219154 4.573611 2.636426 4.658164 5.305362 13 H 4.879569 4.766641 2.437272 5.614100 5.938148 14 H 4.919652 5.561048 3.717001 4.923399 6.002473 15 H 4.601498 6.001472 4.920727 3.719035 5.560790 16 H 4.044050 5.934726 5.610749 2.437885 4.763935 17 S 3.621516 3.843205 3.495270 4.419381 4.295272 18 O 3.296587 4.188528 4.412232 3.584851 3.793738 19 O 4.714630 4.728661 3.607080 5.421388 5.521898 11 12 13 14 15 11 C 0.000000 12 C 2.942358 0.000000 13 H 4.022207 1.080436 0.000000 14 H 2.700977 1.080609 1.800834 0.000000 15 H 1.080300 2.701170 3.723090 2.085001 0.000000 16 H 1.080272 4.022435 5.102368 3.723828 1.801079 17 S 4.287451 3.872109 4.231514 4.481368 4.679911 18 O 3.952729 4.519047 5.132594 4.974209 4.557031 19 O 4.610457 3.554513 3.684646 4.055432 4.680865 16 17 18 19 16 H 0.000000 17 S 4.914114 0.000000 18 O 4.288328 1.407851 0.000000 19 O 5.379176 1.408049 2.625096 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2134298 0.8625661 0.7759708 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5182429583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000559 -0.000152 0.000400 Rot= 1.000000 0.000038 0.000019 0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112935396787E-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=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.08D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.94D-09 Max=2.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000424291 -0.000092948 0.000315459 2 6 -0.000370247 -0.000080430 0.000270963 3 6 -0.000277685 -0.000068162 0.000193615 4 6 -0.000269848 -0.000071525 0.000183988 5 6 -0.000399230 -0.000087158 0.000291051 6 6 -0.000450377 -0.000095248 0.000340242 7 1 -0.000038964 -0.000008004 0.000029318 8 1 -0.000030461 -0.000006576 0.000022506 9 1 -0.000037726 -0.000007267 0.000029095 10 1 -0.000045548 -0.000006915 0.000034516 11 6 -0.000137473 -0.000062059 0.000097207 12 6 -0.000197144 -0.000055362 0.000120489 13 1 -0.000017048 -0.000004306 0.000010295 14 1 -0.000009731 -0.000004274 0.000005449 15 1 -0.000002082 -0.000006728 0.000001589 16 1 -0.000011329 -0.000005248 0.000008069 17 16 0.001315525 0.000298049 -0.001082522 18 8 0.001049307 0.000248868 -0.000807152 19 8 0.000354353 0.000115294 -0.000064177 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315525 RMS 0.000334122 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 = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.003006886 at pt 71 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.15260 # 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 0.058214 -1.311073 1.716968 2 6 0 -0.113337 0.024599 1.765916 3 6 0 -1.006353 0.735682 0.833818 4 6 0 -1.674303 -0.077026 -0.217299 5 6 0 -1.442530 -1.532366 -0.190318 6 6 0 -0.630372 -2.113770 0.713493 7 1 0 0.706373 -1.835713 2.417368 8 1 0 0.388534 0.637743 2.515315 9 1 0 -1.955005 -2.118000 -0.954634 10 1 0 -0.455655 -3.188128 0.724457 11 6 0 -2.449263 0.464929 -1.171482 12 6 0 -1.191825 2.060605 0.956930 13 1 0 -0.703742 2.662247 1.710009 14 1 0 -1.836186 2.638552 0.310032 15 1 0 -2.649603 1.523369 -1.252761 16 1 0 -2.932782 -0.115660 -1.943554 17 16 0 1.814336 0.209021 -0.671023 18 8 0 1.317431 -0.722247 -1.602279 19 8 0 1.989938 1.603290 -0.585676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347534 0.000000 3 C 2.470317 1.473745 0.000000 4 C 2.875044 2.525883 1.487110 0.000000 5 C 2.436994 2.831562 2.526488 1.473927 0.000000 6 C 1.457887 2.438759 2.876668 2.470728 1.347036 7 H 1.088998 2.134731 3.471762 3.962584 3.392614 8 H 2.131749 1.090605 2.186947 3.497624 3.922068 9 H 3.441168 3.922227 3.498857 2.188157 1.090769 10 H 2.184600 3.394619 3.963775 3.471450 2.133608 11 C 4.217199 3.778723 2.485261 1.343407 2.442412 12 C 3.675387 2.441907 1.343494 2.486175 3.780009 13 H 4.045726 2.703495 2.137975 3.487136 4.663884 14 H 4.600843 3.452616 2.141002 2.771037 4.219226 15 H 4.917889 4.217982 2.770295 2.141181 3.453017 16 H 4.875909 4.661449 3.485642 2.136636 2.702173 17 S 3.331239 3.112652 3.240093 3.529630 3.724336 18 O 3.598576 3.734919 3.668801 3.359308 3.204265 19 O 4.186555 3.527892 3.427166 4.047941 4.665885 6 7 8 9 10 6 C 0.000000 7 H 2.183436 0.000000 8 H 3.443190 2.495716 0.000000 9 H 2.130098 4.304999 5.012668 0.000000 10 H 1.088527 2.458717 4.307798 2.492502 0.000000 11 C 3.675756 5.303851 4.655688 2.638719 4.573169 12 C 4.218993 4.573546 2.636406 4.658032 5.305204 13 H 4.879423 4.766594 2.437253 5.613977 5.937992 14 H 4.919486 5.560982 3.716974 4.923240 6.002317 15 H 4.601330 6.001322 4.920672 3.718994 5.560666 16 H 4.043938 5.934616 5.610728 2.437904 4.763874 17 S 3.645386 3.866093 3.517025 4.438851 4.317504 18 O 3.330627 4.215538 4.434750 3.616132 3.825978 19 O 4.729736 4.742632 3.621177 5.435689 5.536702 11 12 13 14 15 11 C 0.000000 12 C 2.942358 0.000000 13 H 4.022193 1.080428 0.000000 14 H 2.700997 1.080602 1.800812 0.000000 15 H 1.080296 2.701199 3.723093 2.085091 0.000000 16 H 1.080263 4.022420 5.102343 3.723823 1.801056 17 S 4.300491 3.887878 4.245980 4.493484 4.689636 18 O 3.972777 4.537641 5.148902 4.989710 4.571906 19 O 4.620124 3.565444 3.694249 4.063655 4.687935 16 17 18 19 16 H 0.000000 17 S 4.925432 0.000000 18 O 4.306823 1.407627 0.000000 19 O 5.388116 1.407873 2.625619 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2117860 0.8539331 0.7696893 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0525841905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000564 -0.000149 0.000409 Rot= 1.000000 0.000035 0.000023 0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114653829970E-01 A.U. after 13 cycles NFock= 12 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=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.46D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.13D-08 Max=6.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.07D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=2.39D-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 -0.000403593 -0.000085241 0.000304191 2 6 -0.000358303 -0.000074052 0.000264961 3 6 -0.000261355 -0.000061850 0.000184645 4 6 -0.000243973 -0.000063987 0.000168946 5 6 -0.000346359 -0.000076526 0.000255539 6 6 -0.000406393 -0.000084518 0.000309347 7 1 -0.000037971 -0.000007334 0.000028796 8 1 -0.000030654 -0.000006124 0.000022985 9 1 -0.000031393 -0.000006462 0.000024025 10 1 -0.000040504 -0.000006165 0.000030817 11 6 -0.000131671 -0.000057370 0.000094916 12 6 -0.000187016 -0.000050165 0.000115482 13 1 -0.000016869 -0.000003931 0.000010346 14 1 -0.000008450 -0.000003997 0.000004954 15 1 -0.000003731 -0.000005907 0.000002783 16 1 -0.000010249 -0.000004841 0.000007506 17 16 0.001239098 0.000269039 -0.001014301 18 8 0.000946766 0.000231532 -0.000741183 19 8 0.000332621 0.000097902 -0.000074756 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239098 RMS 0.000309930 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 = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.003011416 at pt 95 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.45770 # 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 0.048050 -1.313093 1.724706 2 6 0 -0.122476 0.022680 1.772753 3 6 0 -1.012888 0.734094 0.838468 4 6 0 -1.680210 -0.078612 -0.213027 5 6 0 -1.450830 -1.534250 -0.184113 6 6 0 -0.640333 -2.115785 0.721053 7 1 0 0.694868 -1.837931 2.426162 8 1 0 0.379152 0.635832 2.522276 9 1 0 -1.963840 -2.120017 -0.947958 10 1 0 -0.467321 -3.190416 0.733523 11 6 0 -2.452654 0.463533 -1.169145 12 6 0 -1.196519 2.059425 0.959858 13 1 0 -0.708887 2.661084 1.713203 14 1 0 -1.838869 2.637696 0.311262 15 1 0 -2.651170 1.522200 -1.251895 16 1 0 -2.935817 -0.117093 -1.941398 17 16 0 1.825992 0.211336 -0.680501 18 8 0 1.334768 -0.718152 -1.616229 19 8 0 1.996275 1.605584 -0.587139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347471 0.000000 3 C 2.470220 1.473714 0.000000 4 C 2.875002 2.525890 1.487095 0.000000 5 C 2.437036 2.831586 2.526430 1.473883 0.000000 6 C 1.457911 2.438705 2.876525 2.470612 1.347002 7 H 1.088976 2.134682 3.471674 3.962514 3.392607 8 H 2.131679 1.090582 2.186925 3.497611 3.922069 9 H 3.441216 3.922250 3.498797 2.188128 1.090762 10 H 2.184581 3.394541 3.963640 3.471366 2.133597 11 C 4.217143 3.778736 2.485284 1.343411 2.442350 12 C 3.675300 2.441864 1.343487 2.486126 3.779926 13 H 4.045636 2.703443 2.137959 3.487086 4.663809 14 H 4.600763 3.452574 2.141001 2.770989 4.219135 15 H 4.917808 4.217979 2.770324 2.141170 3.452949 16 H 4.875880 4.661475 3.485661 2.136656 2.702142 17 S 3.357079 3.138562 3.261868 3.549092 3.745802 18 O 3.629249 3.762657 3.694055 3.386455 3.236746 19 O 4.202247 3.544542 3.441934 4.061159 4.680119 6 7 8 9 10 6 C 0.000000 7 H 2.183429 0.000000 8 H 3.443131 2.495680 0.000000 9 H 2.130091 4.304996 5.012668 0.000000 10 H 1.088541 2.458644 4.307706 2.492529 0.000000 11 C 3.675628 5.303760 4.655684 2.638673 4.573077 12 C 4.218857 4.573486 2.636381 4.657927 5.305072 13 H 4.879297 4.766548 2.437227 5.613877 5.937860 14 H 4.919349 5.560922 3.716941 4.923117 6.002194 15 H 4.601187 6.001213 4.920656 3.718944 5.560560 16 H 4.043843 5.934538 5.610731 2.437902 4.763821 17 S 3.669143 3.889768 3.539961 4.457529 4.339431 18 O 3.364119 4.243148 4.457992 3.645906 3.857583 19 O 4.744645 4.757250 3.636477 5.449110 5.551132 11 12 13 14 15 11 C 0.000000 12 C 2.942346 0.000000 13 H 4.022174 1.080420 0.000000 14 H 2.700985 1.080596 1.800790 0.000000 15 H 1.080292 2.701198 3.723080 2.085096 0.000000 16 H 1.080254 4.022397 5.102313 3.723793 1.801033 17 S 4.313836 3.904073 4.261068 4.505776 4.699982 18 O 3.992596 4.556157 5.165354 5.004888 4.586896 19 O 4.629900 3.576744 3.704531 4.071941 4.695487 16 17 18 19 16 H 0.000000 17 S 4.936856 0.000000 18 O 4.324916 1.407421 0.000000 19 O 5.396958 1.407707 2.626093 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2101405 0.8453678 0.7634382 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5900025389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000567 -0.000145 0.000417 Rot= 1.000000 0.000032 0.000026 0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116243746091E-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=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.42D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.05D-08 Max=6.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.90D-09 Max=2.37D-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 -0.000384287 -0.000078239 0.000293660 2 6 -0.000348271 -0.000068137 0.000260232 3 6 -0.000246534 -0.000056057 0.000176905 4 6 -0.000220528 -0.000057170 0.000155676 5 6 -0.000298579 -0.000067159 0.000223947 6 6 -0.000365467 -0.000074543 0.000280875 7 1 -0.000037061 -0.000006696 0.000028207 8 1 -0.000031050 -0.000005741 0.000023498 9 1 -0.000025659 -0.000005703 0.000019663 10 1 -0.000035769 -0.000005517 0.000027399 11 6 -0.000125457 -0.000052889 0.000092473 12 6 -0.000176608 -0.000045259 0.000110203 13 1 -0.000016602 -0.000003573 0.000010277 14 1 -0.000007030 -0.000003786 0.000004467 15 1 -0.000005088 -0.000005156 0.000003788 16 1 -0.000009160 -0.000004438 0.000006971 17 16 0.001164884 0.000242585 -0.000951721 18 8 0.000855491 0.000215222 -0.000683182 19 8 0.000312777 0.000082254 -0.000083339 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164884 RMS 0.000287914 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 = 0.000000024 at pt 47 Maximum DWI gradient std dev = 0.003067721 at pt 95 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.76280 # 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 0.037608 -1.315090 1.732764 2 6 0 -0.132060 0.020762 1.780017 3 6 0 -1.019548 0.732539 0.843272 4 6 0 -1.685974 -0.080144 -0.208789 5 6 0 -1.458535 -1.536014 -0.178277 6 6 0 -0.649966 -2.117707 0.728467 7 1 0 0.682815 -1.840145 2.435507 8 1 0 0.368925 0.633871 2.529971 9 1 0 -1.971543 -2.121846 -0.942067 10 1 0 -0.478389 -3.192565 0.742233 11 6 0 -2.456123 0.462148 -1.166680 12 6 0 -1.201286 2.058287 0.962868 13 1 0 -0.714317 2.659942 1.716632 14 1 0 -1.841362 2.636911 0.312352 15 1 0 -2.653211 1.520985 -1.250615 16 1 0 -2.938738 -0.118497 -1.939249 17 16 0 1.837788 0.213554 -0.690110 18 8 0 1.351686 -0.714030 -1.630107 19 8 0 2.002707 1.607740 -0.588874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347413 0.000000 3 C 2.470134 1.473687 0.000000 4 C 2.874971 2.525902 1.487081 0.000000 5 C 2.437074 2.831608 2.526382 1.473844 0.000000 6 C 1.457932 2.438654 2.876399 2.470510 1.346972 7 H 1.088954 2.134634 3.471593 3.962457 3.392601 8 H 2.131610 1.090559 2.186903 3.497604 3.922068 9 H 3.441259 3.922270 3.498748 2.188102 1.090756 10 H 2.184563 3.394467 3.963521 3.471291 2.133585 11 C 4.217114 3.778771 2.485310 1.343416 2.442289 12 C 3.675225 2.441820 1.343481 2.486080 3.779867 13 H 4.045558 2.703390 2.137945 3.487039 4.663753 14 H 4.600698 3.452534 2.141001 2.770943 4.219073 15 H 4.917762 4.218008 2.770354 2.141159 3.452883 16 H 4.875875 4.661520 3.485681 2.136675 2.702106 17 S 3.383448 3.165280 3.284049 3.568589 3.766790 18 O 3.660188 3.790827 3.719263 3.413112 3.268151 19 O 4.218359 3.561934 3.457028 4.074284 4.693823 6 7 8 9 10 6 C 0.000000 7 H 2.183423 0.000000 8 H 3.443071 2.495637 0.000000 9 H 2.130085 4.304994 5.012664 0.000000 10 H 1.088553 2.458579 4.307616 2.492551 0.000000 11 C 3.675518 5.303700 4.655707 2.638616 4.572998 12 C 4.218747 4.573432 2.636349 4.657852 5.304970 13 H 4.879195 4.766503 2.437191 5.613803 5.937757 14 H 4.919245 5.560871 3.716904 4.923035 6.002106 15 H 4.601068 6.001146 4.920681 3.718882 5.560471 16 H 4.043763 5.934493 5.610759 2.437877 4.763775 17 S 3.692704 3.914221 3.564147 4.475330 4.360955 18 O 3.397027 4.271386 4.482065 3.674125 3.888484 19 O 4.759309 4.772516 3.653062 5.461613 5.565124 11 12 13 14 15 11 C 0.000000 12 C 2.942321 0.000000 13 H 4.022148 1.080410 0.000000 14 H 2.700937 1.080590 1.800767 0.000000 15 H 1.080288 2.701164 3.723048 2.085007 0.000000 16 H 1.080245 4.022364 5.102278 3.723737 1.801012 17 S 4.327423 3.920632 4.276735 4.518157 4.710904 18 O 4.012177 4.574597 5.181961 5.019713 4.602011 19 O 4.639763 3.588380 3.715469 4.080229 4.703509 16 17 18 19 16 H 0.000000 17 S 4.948314 0.000000 18 O 4.342576 1.407232 0.000000 19 O 5.405672 1.407552 2.626521 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2084878 0.8368835 0.7572296 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1308528929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000568 -0.000140 0.000424 Rot= 1.000000 0.000030 0.000030 0.000020 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117718042583E-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=1.46D-02 Max=2.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=4.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.84D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.98D-08 Max=6.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.88D-09 Max=2.35D-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 -0.000366371 -0.000071915 0.000283735 2 6 -0.000339407 -0.000062627 0.000256109 3 6 -0.000232829 -0.000050738 0.000170039 4 6 -0.000199158 -0.000051022 0.000143871 5 6 -0.000255384 -0.000058894 0.000195850 6 6 -0.000327720 -0.000065295 0.000254919 7 1 -0.000036254 -0.000006089 0.000027546 8 1 -0.000031558 -0.000005437 0.000023917 9 1 -0.000020440 -0.000004950 0.000015952 10 1 -0.000031379 -0.000004931 0.000024295 11 6 -0.000119100 -0.000048645 0.000089958 12 6 -0.000166155 -0.000040681 0.000104838 13 1 -0.000016283 -0.000003239 0.000010113 14 1 -0.000005530 -0.000003660 0.000004040 15 1 -0.000006215 -0.000004494 0.000004643 16 1 -0.000008092 -0.000004034 0.000006481 17 16 0.001092431 0.000218338 -0.000893974 18 8 0.000774764 0.000200084 -0.000632221 19 8 0.000294679 0.000068231 -0.000090111 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092431 RMS 0.000267817 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 = 0.000000020 at pt 55 Maximum DWI gradient std dev = 0.003183016 at pt 143 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.06791 # 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 0.026894 -1.317059 1.741147 2 6 0 -0.142107 0.018848 1.787726 3 6 0 -1.026327 0.731019 0.848234 4 6 0 -1.691580 -0.081620 -0.204586 5 6 0 -1.465616 -1.537657 -0.172816 6 6 0 -0.659235 -2.119529 0.735719 7 1 0 0.670212 -1.842349 2.445412 8 1 0 0.357806 0.631860 2.538442 9 1 0 -1.978076 -2.123486 -0.936968 10 1 0 -0.488805 -3.194567 0.750561 11 6 0 -2.459654 0.460779 -1.164089 12 6 0 -1.206101 2.057198 0.965949 13 1 0 -0.720010 2.658829 1.720284 14 1 0 -1.843617 2.636208 0.313275 15 1 0 -2.655718 1.519730 -1.248920 16 1 0 -2.941520 -0.119867 -1.937112 17 16 0 1.849670 0.215671 -0.699836 18 8 0 1.368201 -0.709893 -1.643942 19 8 0 2.009234 1.609751 -0.590875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347360 0.000000 3 C 2.470059 1.473661 0.000000 4 C 2.874950 2.525919 1.487069 0.000000 5 C 2.437110 2.831626 2.526343 1.473809 0.000000 6 C 1.457949 2.438605 2.876290 2.470422 1.346946 7 H 1.088934 2.134588 3.471519 3.962413 3.392598 8 H 2.131541 1.090538 2.186884 3.497605 3.922065 9 H 3.441298 3.922287 3.498710 2.188077 1.090751 10 H 2.184546 3.394399 3.963419 3.471226 2.133574 11 C 4.217111 3.778827 2.485337 1.343421 2.442228 12 C 3.675163 2.441776 1.343476 2.486038 3.779831 13 H 4.045490 2.703336 2.137932 3.486995 4.663717 14 H 4.600647 3.452494 2.141002 2.770900 4.219042 15 H 4.917752 4.218069 2.770385 2.141149 3.452819 16 H 4.875894 4.661585 3.485703 2.136694 2.702066 17 S 3.410304 3.192785 3.306578 3.588051 3.787220 18 O 3.691420 3.819481 3.744453 3.439292 3.298473 19 O 4.234881 3.580082 3.472439 4.087295 4.706967 6 7 8 9 10 6 C 0.000000 7 H 2.183416 0.000000 8 H 3.443011 2.495588 0.000000 9 H 2.130080 4.304993 5.012659 0.000000 10 H 1.088564 2.458523 4.307529 2.492568 0.000000 11 C 3.675428 5.303673 4.655758 2.638546 4.572929 12 C 4.218664 4.573383 2.636310 4.657807 5.304898 13 H 4.879116 4.766459 2.437145 5.613756 5.937682 14 H 4.919173 5.560829 3.716860 4.922995 6.002056 15 H 4.600973 6.001123 4.920747 3.718809 5.560399 16 H 4.043699 5.934481 5.610814 2.437827 4.763735 17 S 3.715991 3.939436 3.589612 4.492163 4.381990 18 O 3.429338 4.300286 4.507054 3.700760 3.918637 19 O 4.773690 4.788425 3.670982 5.473160 5.578630 11 12 13 14 15 11 C 0.000000 12 C 2.942280 0.000000 13 H 4.022113 1.080400 0.000000 14 H 2.700852 1.080585 1.800744 0.000000 15 H 1.080285 2.701094 3.722994 2.084822 0.000000 16 H 1.080236 4.022320 5.102236 3.723652 1.800992 17 S 4.341184 3.937486 4.292931 4.530536 4.722349 18 O 4.031526 4.592968 5.198743 5.034170 4.617270 19 O 4.649696 3.600319 3.727035 4.088467 4.711996 16 17 18 19 16 H 0.000000 17 S 4.959732 0.000000 18 O 4.359791 1.407060 0.000000 19 O 5.414232 1.407406 2.626903 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2068247 0.8284937 0.7510750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6755171126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000567 -0.000135 0.000432 Rot= 1.000000 0.000027 0.000035 0.000016 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119088141087E-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=1.46D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.71D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.91D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=9.93D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.86D-09 Max=2.34D-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 -0.000349732 -0.000066240 0.000274225 2 6 -0.000331137 -0.000057465 0.000252071 3 6 -0.000219928 -0.000045855 0.000163767 4 6 -0.000179579 -0.000045494 0.000133269 5 6 -0.000216375 -0.000051587 0.000170909 6 6 -0.000293120 -0.000056719 0.000231433 7 1 -0.000035551 -0.000005517 0.000026792 8 1 -0.000032115 -0.000005225 0.000024149 9 1 -0.000015674 -0.000004176 0.000012846 10 1 -0.000027350 -0.000004377 0.000021514 11 6 -0.000112784 -0.000044662 0.000087432 12 6 -0.000155809 -0.000036468 0.000099492 13 1 -0.000015929 -0.000002937 0.000009867 14 1 -0.000003992 -0.000003623 0.000003707 15 1 -0.000007135 -0.000003940 0.000005357 16 1 -0.000007072 -0.000003632 0.000006052 17 16 0.001021389 0.000195991 -0.000840224 18 8 0.000703702 0.000186174 -0.000587391 19 8 0.000278191 0.000055754 -0.000095268 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021389 RMS 0.000249385 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 = 0.000000017 at pt 59 Maximum DWI gradient std dev = 0.003364371 at pt 143 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.37301 # 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 0.015913 -1.318995 1.749855 2 6 0 -0.152622 0.016940 1.795888 3 6 0 -1.033213 0.729538 0.853353 4 6 0 -1.697014 -0.083036 -0.200419 5 6 0 -1.472052 -1.539176 -0.167735 6 6 0 -0.668114 -2.121248 0.742802 7 1 0 0.657055 -1.844539 2.455882 8 1 0 0.345768 0.629800 2.547709 9 1 0 -1.983413 -2.124940 -0.932666 10 1 0 -0.498532 -3.196418 0.758492 11 6 0 -2.463232 0.459429 -1.161375 12 6 0 -1.210938 2.056164 0.969091 13 1 0 -0.725940 2.657752 1.724148 14 1 0 -1.845592 2.635594 0.314012 15 1 0 -2.658682 1.518442 -1.246813 16 1 0 -2.944144 -0.121199 -1.934993 17 16 0 1.861575 0.217683 -0.709660 18 8 0 1.384339 -0.705749 -1.657762 19 8 0 2.015859 1.611607 -0.593129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347310 0.000000 3 C 2.469994 1.473638 0.000000 4 C 2.874940 2.525941 1.487058 0.000000 5 C 2.437143 2.831643 2.526314 1.473778 0.000000 6 C 1.457964 2.438559 2.876196 2.470346 1.346923 7 H 1.088914 2.134543 3.471452 3.962382 3.392596 8 H 2.131473 1.090517 2.186866 3.497614 3.922061 9 H 3.441333 3.922302 3.498684 2.188055 1.090748 10 H 2.184530 3.394336 3.963334 3.471170 2.133562 11 C 4.217132 3.778904 2.485365 1.343426 2.442167 12 C 3.675112 2.441733 1.343472 2.486000 3.779817 13 H 4.045432 2.703281 2.137922 3.486955 4.663701 14 H 4.600611 3.452456 2.141004 2.770860 4.219042 15 H 4.917776 4.218160 2.770418 2.141140 3.452757 16 H 4.875937 4.661668 3.485726 2.136712 2.702021 17 S 3.437596 3.221034 3.329385 3.607397 3.807007 18 O 3.722972 3.848666 3.769656 3.465019 3.327725 19 O 4.251798 3.598983 3.488151 4.100178 4.719525 6 7 8 9 10 6 C 0.000000 7 H 2.183411 0.000000 8 H 3.442951 2.495533 0.000000 9 H 2.130075 4.304992 5.012653 0.000000 10 H 1.088574 2.458473 4.307445 2.492580 0.000000 11 C 3.675355 5.303678 4.655837 2.638464 4.572871 12 C 4.218606 4.573339 2.636264 4.657792 5.304855 13 H 4.879060 4.766417 2.437089 5.613737 5.937635 14 H 4.919133 5.560795 3.716810 4.922995 6.002041 15 H 4.600900 6.001142 4.920854 3.718724 5.560342 16 H 4.043649 5.934503 5.610895 2.437753 4.763702 17 S 3.738927 3.965386 3.616347 4.507943 4.402461 18 O 3.461057 4.329879 4.533025 3.725805 3.948027 19 O 4.787759 4.804973 3.690259 5.483725 5.591614 11 12 13 14 15 11 C 0.000000 12 C 2.942225 0.000000 13 H 4.022070 1.080390 0.000000 14 H 2.700730 1.080580 1.800720 0.000000 15 H 1.080283 2.700988 3.722919 2.084542 0.000000 16 H 1.080227 4.022265 5.102187 3.723540 1.800974 17 S 4.355048 3.954561 4.309593 4.542828 4.734261 18 O 4.050660 4.611289 5.215720 5.048259 4.632702 19 O 4.659686 3.612531 3.739205 4.096615 4.720944 16 17 18 19 16 H 0.000000 17 S 4.971038 0.000000 18 O 4.376565 1.406904 0.000000 19 O 5.422624 1.407270 2.627242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2051504 0.8202109 0.7449851 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2243764766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000565 -0.000130 0.000439 Rot= 1.000000 0.000024 0.000039 0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120363959451E-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=2.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.85D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=9.71D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=2.33D-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 -0.000334165 -0.000061164 0.000264901 2 6 -0.000323048 -0.000052625 0.000247744 3 6 -0.000207616 -0.000041374 0.000157874 4 6 -0.000161614 -0.000040553 0.000123682 5 6 -0.000181219 -0.000045122 0.000148828 6 6 -0.000261538 -0.000048763 0.000210283 7 1 -0.000034935 -0.000004972 0.000025925 8 1 -0.000032666 -0.000005110 0.000024127 9 1 -0.000011316 -0.000003360 0.000010315 10 1 -0.000023681 -0.000003827 0.000019053 11 6 -0.000106575 -0.000040945 0.000084877 12 6 -0.000145651 -0.000032626 0.000094219 13 1 -0.000015547 -0.000002667 0.000009542 14 1 -0.000002445 -0.000003678 0.000003487 15 1 -0.000007879 -0.000003509 0.000005952 16 1 -0.000006109 -0.000003228 0.000005682 17 16 0.000951434 0.000175286 -0.000789722 18 8 0.000641369 0.000173500 -0.000547773 19 8 0.000263200 0.000044737 -0.000098997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951434 RMS 0.000232373 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 = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.003633814 at pt 191 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.67811 # 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 0.004675 -1.320894 1.758884 2 6 0 -0.163601 0.015042 1.804499 3 6 0 -1.040194 0.728099 0.858624 4 6 0 -1.702262 -0.084390 -0.196289 5 6 0 -1.477825 -1.540570 -0.163031 6 6 0 -0.676586 -2.122861 0.749713 7 1 0 0.643351 -1.846711 2.466912 8 1 0 0.332806 0.627695 2.557772 9 1 0 -1.987540 -2.126208 -0.929153 10 1 0 -0.507546 -3.198117 0.766022 11 6 0 -2.466845 0.458100 -1.158540 12 6 0 -1.215773 2.055188 0.972283 13 1 0 -0.732084 2.656714 1.728212 14 1 0 -1.847255 2.635072 0.314552 15 1 0 -2.662091 1.517124 -1.244298 16 1 0 -2.946598 -0.122492 -1.932893 17 16 0 1.873438 0.219587 -0.719562 18 8 0 1.400139 -0.701604 -1.671602 19 8 0 2.022584 1.613305 -0.595626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347265 0.000000 3 C 2.469938 1.473616 0.000000 4 C 2.874939 2.525968 1.487049 0.000000 5 C 2.437174 2.831658 2.526293 1.473750 0.000000 6 C 1.457976 2.438516 2.876116 2.470282 1.346903 7 H 1.088896 2.134500 3.471392 3.962362 3.392596 8 H 2.131406 1.090497 2.186850 3.497630 3.922056 9 H 3.441365 3.922316 3.498668 2.188034 1.090745 10 H 2.184516 3.394278 3.963263 3.471121 2.133551 11 C 4.217178 3.778999 2.485394 1.343432 2.442106 12 C 3.675073 2.441689 1.343470 2.485965 3.779826 13 H 4.045383 2.703225 2.137913 3.486919 4.663703 14 H 4.600588 3.452418 2.141007 2.770822 4.219070 15 H 4.917834 4.218278 2.770450 2.141131 3.452697 16 H 4.876002 4.661769 3.485749 2.136731 2.701972 17 S 3.465264 3.249961 3.352388 3.626547 3.826074 18 O 3.754873 3.878419 3.794906 3.490328 3.355939 19 O 4.269098 3.618625 3.504146 4.112920 4.731482 6 7 8 9 10 6 C 0.000000 7 H 2.183407 0.000000 8 H 3.442893 2.495472 0.000000 9 H 2.130071 4.304993 5.012647 0.000000 10 H 1.088584 2.458432 4.307365 2.492587 0.000000 11 C 3.675298 5.303714 4.655940 2.638371 4.572823 12 C 4.218572 4.573300 2.636211 4.657805 5.304841 13 H 4.879025 4.766376 2.437023 5.613742 5.937615 14 H 4.919122 5.560770 3.716755 4.923035 6.002061 15 H 4.600848 6.001201 4.920999 3.718629 5.560301 16 H 4.043613 5.934556 5.611002 2.437655 4.763674 17 S 3.761443 3.992033 3.644313 4.522591 4.422301 18 O 3.492208 4.360195 4.560025 3.749279 3.976663 19 O 4.801498 4.822151 3.710888 5.493295 5.604053 11 12 13 14 15 11 C 0.000000 12 C 2.942154 0.000000 13 H 4.022018 1.080379 0.000000 14 H 2.700573 1.080576 1.800697 0.000000 15 H 1.080280 2.700848 3.722823 2.084174 0.000000 16 H 1.080219 4.022199 5.102132 3.723402 1.800957 17 S 4.368941 3.971774 4.326653 4.554944 4.746575 18 O 4.069608 4.629580 5.232915 5.061993 4.648338 19 O 4.669726 3.624990 3.751949 4.104642 4.730350 16 17 18 19 16 H 0.000000 17 S 4.982162 0.000000 18 O 4.392922 1.406764 0.000000 19 O 5.430842 1.407143 2.627539 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2034665 0.8120467 0.7389693 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7777840235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000562 -0.000125 0.000446 Rot= 1.000000 0.000022 0.000043 0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121553953339E-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=1.46D-02 Max=2.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.45D-07 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.78D-08 Max=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.82D-09 Max=2.31D-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 -0.000319458 -0.000056647 0.000255531 2 6 -0.000314803 -0.000048082 0.000242864 3 6 -0.000195732 -0.000037262 0.000152185 4 6 -0.000145099 -0.000036155 0.000114942 5 6 -0.000149641 -0.000039400 0.000129354 6 6 -0.000232788 -0.000041361 0.000191294 7 1 -0.000034391 -0.000004456 0.000024926 8 1 -0.000033175 -0.000005092 0.000023814 9 1 -0.000007329 -0.000002483 0.000008319 10 1 -0.000020353 -0.000003263 0.000016895 11 6 -0.000100521 -0.000037500 0.000082286 12 6 -0.000135714 -0.000029154 0.000089025 13 1 -0.000015143 -0.000002432 0.000009149 14 1 -0.000000918 -0.000003820 0.000003392 15 1 -0.000008457 -0.000003207 0.000006435 16 1 -0.000005215 -0.000002828 0.000005378 17 16 0.000882335 0.000155969 -0.000741814 18 8 0.000586809 0.000162060 -0.000512492 19 8 0.000249593 0.000035112 -0.000101482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882335 RMS 0.000216558 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 = 0.000000012 at pt 63 Maximum DWI gradient std dev = 0.004032101 at pt 191 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.98321 # 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 -0.006810 -1.322755 1.768227 2 6 0 -0.175030 0.013156 1.813547 3 6 0 -1.047253 0.726704 0.864040 4 6 0 -1.707313 -0.085683 -0.192198 5 6 0 -1.482929 -1.541840 -0.158697 6 6 0 -0.684639 -2.124366 0.756450 7 1 0 0.629105 -1.848865 2.478493 8 1 0 0.318929 0.625549 2.568613 9 1 0 -1.990454 -2.127293 -0.926412 10 1 0 -0.515838 -3.199662 0.773158 11 6 0 -2.470483 0.456794 -1.155587 12 6 0 -1.220584 2.054272 0.975516 13 1 0 -0.738414 2.655721 1.732461 14 1 0 -1.848582 2.634643 0.314890 15 1 0 -2.665933 1.515775 -1.241385 16 1 0 -2.948875 -0.123745 -1.930810 17 16 0 1.885190 0.221382 -0.729516 18 8 0 1.415645 -0.697459 -1.685492 19 8 0 2.029418 1.614838 -0.598354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347223 0.000000 3 C 2.469890 1.473597 0.000000 4 C 2.874947 2.526000 1.487041 0.000000 5 C 2.437204 2.831671 2.526281 1.473725 0.000000 6 C 1.457986 2.438474 2.876050 2.470228 1.346885 7 H 1.088879 2.134458 3.471338 3.962354 3.392598 8 H 2.131340 1.090479 2.186836 3.497654 3.922051 9 H 3.441395 3.922329 3.498663 2.188015 1.090744 10 H 2.184503 3.394225 3.963207 3.471079 2.133540 11 C 4.217246 3.779110 2.485423 1.343439 2.442046 12 C 3.675044 2.441645 1.343468 2.485934 3.779853 13 H 4.045342 2.703169 2.137906 3.486885 4.663721 14 H 4.600577 3.452382 2.141011 2.770789 4.219123 15 H 4.917921 4.218421 2.770482 2.141124 3.452640 16 H 4.876089 4.661885 3.485774 2.136749 2.701921 17 S 3.493243 3.279487 3.375499 3.645419 3.844348 18 O 3.787156 3.908772 3.820238 3.515261 3.383166 19 O 4.286768 3.638989 3.520409 4.125517 4.742836 6 7 8 9 10 6 C 0.000000 7 H 2.183404 0.000000 8 H 3.442835 2.495407 0.000000 9 H 2.130067 4.304996 5.012642 0.000000 10 H 1.088593 2.458397 4.307288 2.492590 0.000000 11 C 3.675257 5.303776 4.656067 2.638267 4.572785 12 C 4.218559 4.573266 2.636154 4.657844 5.304850 13 H 4.879008 4.766336 2.436949 5.613771 5.937618 14 H 4.919137 5.560751 3.716696 4.923108 6.002111 15 H 4.600815 6.001297 4.921177 3.718524 5.560273 16 H 4.043590 5.934638 5.611131 2.437538 4.763651 17 S 3.783471 4.019327 3.673442 4.536040 4.441454 18 O 3.522832 4.391259 4.588087 3.771225 4.004573 19 O 4.814899 4.839949 3.732847 5.501867 5.615940 11 12 13 14 15 11 C 0.000000 12 C 2.942071 0.000000 13 H 4.021960 1.080368 0.000000 14 H 2.700387 1.080574 1.800673 0.000000 15 H 1.080279 2.700678 3.722710 2.083728 0.000000 16 H 1.080211 4.022124 5.102071 3.723241 1.800941 17 S 4.382789 3.989041 4.344034 4.566801 4.759221 18 O 4.088409 4.647869 5.250351 5.075393 4.664216 19 O 4.679816 3.637675 3.765240 4.112530 4.740213 16 17 18 19 16 H 0.000000 17 S 4.993036 0.000000 18 O 4.408896 1.406639 0.000000 19 O 5.438889 1.407027 2.627794 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2017763 0.8040108 0.7330353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3360481604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000557 -0.000119 0.000452 Rot= 1.000000 0.000020 0.000047 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) = -0.122665227543E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=2.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.32D-07 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.72D-08 Max=6.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.81D-09 Max=2.30D-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 -0.000305397 -0.000052638 0.000245950 2 6 -0.000306198 -0.000043807 0.000237240 3 6 -0.000184168 -0.000033503 0.000146600 4 6 -0.000129907 -0.000032265 0.000106903 5 6 -0.000121393 -0.000034332 0.000112259 6 6 -0.000206652 -0.000034473 0.000174245 7 1 -0.000033886 -0.000003960 0.000023775 8 1 -0.000033611 -0.000005169 0.000023198 9 1 -0.000003691 -0.000001545 0.000006826 10 1 -0.000017352 -0.000002675 0.000015019 11 6 -0.000094632 -0.000034320 0.000079645 12 6 -0.000126010 -0.000026033 0.000083909 13 1 -0.000014713 -0.000002228 0.000008688 14 1 0.000000576 -0.000004042 0.000003414 15 1 -0.000008885 -0.000003041 0.000006814 16 1 -0.000004389 -0.000002428 0.000005128 17 16 0.000814005 0.000137839 -0.000695954 18 8 0.000539059 0.000151793 -0.000480770 19 8 0.000237243 0.000026828 -0.000102888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814005 RMS 0.000201749 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 = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.004660968 at pt 25 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.28831 # 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 -0.018530 -1.324576 1.777870 2 6 0 -0.186892 0.011285 1.823013 3 6 0 -1.054373 0.725355 0.869590 4 6 0 -1.712160 -0.086913 -0.188147 5 6 0 -1.487363 -1.542986 -0.154725 6 6 0 -0.692271 -2.125763 0.763020 7 1 0 0.614331 -1.850999 2.490603 8 1 0 0.304155 0.623363 2.580205 9 1 0 -1.992166 -2.128197 -0.924416 10 1 0 -0.523409 -3.201056 0.779910 11 6 0 -2.474135 0.455510 -1.152520 12 6 0 -1.225347 2.053418 0.978782 13 1 0 -0.744902 2.654773 1.736881 14 1 0 -1.849552 2.634308 0.315027 15 1 0 -2.670190 1.514397 -1.238086 16 1 0 -2.950972 -0.124960 -1.928742 17 16 0 1.896763 0.223067 -0.739495 18 8 0 1.430910 -0.693315 -1.699468 19 8 0 2.036375 1.616205 -0.601303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347185 0.000000 3 C 2.469850 1.473579 0.000000 4 C 2.874963 2.526034 1.487034 0.000000 5 C 2.437231 2.831683 2.526276 1.473703 0.000000 6 C 1.457995 2.438436 2.875996 2.470183 1.346869 7 H 1.088863 2.134417 3.471290 3.962356 3.392602 8 H 2.131275 1.090462 2.186825 3.497683 3.922046 9 H 3.441423 3.922341 3.498667 2.187998 1.090744 10 H 2.184491 3.394177 3.963163 3.471044 2.133529 11 C 4.217332 3.779234 2.485452 1.343445 2.441987 12 C 3.675023 2.441602 1.343468 2.485905 3.779895 13 H 4.045307 2.703113 2.137901 3.486855 4.663753 14 H 4.600577 3.452348 2.141016 2.770758 4.219197 15 H 4.918034 4.218583 2.770515 2.141118 3.452585 16 H 4.876194 4.662013 3.485798 2.136768 2.701867 17 S 3.521458 3.309519 3.398625 3.663931 3.861762 18 O 3.819849 3.939748 3.845688 3.539873 3.409471 19 O 4.304799 3.660054 3.536929 4.137973 4.753593 6 7 8 9 10 6 C 0.000000 7 H 2.183403 0.000000 8 H 3.442778 2.495337 0.000000 9 H 2.130064 4.305000 5.012638 0.000000 10 H 1.088601 2.458368 4.307215 2.492589 0.000000 11 C 3.675229 5.303863 4.656211 2.638156 4.572756 12 C 4.218564 4.573236 2.636093 4.657904 5.304880 13 H 4.879006 4.766297 2.436871 5.613819 5.937641 14 H 4.919174 5.560740 3.716636 4.923211 6.002186 15 H 4.600800 6.001424 4.921383 3.718413 5.560258 16 H 4.043578 5.934746 5.611278 2.437404 4.763635 17 S 3.804950 4.047211 3.703652 4.548230 4.459870 18 O 3.552977 4.423091 4.617230 3.791707 4.031804 19 O 4.827961 4.858353 3.756103 5.509454 5.627277 11 12 13 14 15 11 C 0.000000 12 C 2.941977 0.000000 13 H 4.021895 1.080356 0.000000 14 H 2.700177 1.080572 1.800650 0.000000 15 H 1.080278 2.700485 3.722583 2.083220 0.000000 16 H 1.080204 4.022041 5.102005 3.723062 1.800927 17 S 4.396518 4.006274 4.361653 4.578315 4.772126 18 O 4.107107 4.666183 5.268049 5.088486 4.680373 19 O 4.689963 3.650569 3.779051 4.120269 4.750538 16 17 18 19 16 H 0.000000 17 S 5.003595 0.000000 18 O 4.424532 1.406529 0.000000 19 O 5.446777 1.406919 2.628010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2000853 0.7961115 0.7271893 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8994268861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000552 -0.000113 0.000458 Rot= 1.000000 0.000017 0.000051 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123703702701E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-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=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.20D-07 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.65D-08 Max=6.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.98D-09 Max=9.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000291785 -0.000049086 0.000236005 2 6 -0.000297100 -0.000039787 0.000230807 3 6 -0.000172860 -0.000030063 0.000141027 4 6 -0.000115941 -0.000028845 0.000099469 5 6 -0.000096239 -0.000029849 0.000097319 6 6 -0.000182918 -0.000028048 0.000158934 7 1 -0.000033400 -0.000003487 0.000022472 8 1 -0.000033949 -0.000005330 0.000022276 9 1 -0.000000383 -0.000000547 0.000005790 10 1 -0.000014648 -0.000002059 0.000013398 11 6 -0.000088910 -0.000031403 0.000076931 12 6 -0.000116533 -0.000023255 0.000078853 13 1 -0.000014260 -0.000002056 0.000008167 14 1 0.000002023 -0.000004338 0.000003547 15 1 -0.000009164 -0.000003002 0.000007096 16 1 -0.000003634 -0.000002032 0.000004928 17 16 0.000746445 0.000120753 -0.000651759 18 8 0.000497220 0.000142630 -0.000451894 19 8 0.000226037 0.000019803 -0.000103366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746445 RMS 0.000187795 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 = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.005553888 at pt 34 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.59341 # 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 -0.030471 -1.326357 1.787799 2 6 0 -0.199168 0.009429 1.832874 3 6 0 -1.061540 0.724052 0.875265 4 6 0 -1.716796 -0.088082 -0.184136 5 6 0 -1.491134 -1.544009 -0.151097 6 6 0 -0.699480 -2.127054 0.769426 7 1 0 0.599045 -1.853114 2.503220 8 1 0 0.288514 0.621142 2.592510 9 1 0 -1.992695 -2.128923 -0.923132 10 1 0 -0.530265 -3.202299 0.786297 11 6 0 -2.477794 0.454246 -1.149344 12 6 0 -1.230043 2.052625 0.982072 13 1 0 -0.751518 2.653872 1.741455 14 1 0 -1.850146 2.634062 0.314963 15 1 0 -2.674846 1.512987 -1.234415 16 1 0 -2.952889 -0.126142 -1.926686 17 16 0 1.908086 0.224642 -0.749469 18 8 0 1.445991 -0.689169 -1.713560 19 8 0 2.043469 1.617406 -0.604464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347150 0.000000 3 C 2.469817 1.473562 0.000000 4 C 2.874986 2.526070 1.487028 0.000000 5 C 2.437257 2.831693 2.526276 1.473683 0.000000 6 C 1.458002 2.438399 2.875950 2.470146 1.346855 7 H 1.088849 2.134379 3.471248 3.962366 3.392609 8 H 2.131212 1.090447 2.186816 3.497717 3.922041 9 H 3.441450 3.922353 3.498678 2.187983 1.090745 10 H 2.184481 3.394134 3.963130 3.471015 2.133518 11 C 4.217433 3.779368 2.485480 1.343452 2.441930 12 C 3.675008 2.441561 1.343469 2.485879 3.779950 13 H 4.045279 2.703059 2.137897 3.486828 4.663796 14 H 4.600585 3.452316 2.141023 2.770731 4.219287 15 H 4.918167 4.218759 2.770546 2.141114 3.452533 16 H 4.876314 4.662151 3.485823 2.136786 2.701813 17 S 3.549836 3.339960 3.421674 3.682006 3.878257 18 O 3.852981 3.971370 3.871294 3.564220 3.434930 19 O 4.323181 3.681797 3.553697 4.150296 4.763770 6 7 8 9 10 6 C 0.000000 7 H 2.183404 0.000000 8 H 3.442724 2.495265 0.000000 9 H 2.130061 4.305006 5.012635 0.000000 10 H 1.088610 2.458347 4.307146 2.492586 0.000000 11 C 3.675213 5.303967 4.656370 2.638040 4.572734 12 C 4.218581 4.573210 2.636032 4.657980 5.304926 13 H 4.879016 4.766259 2.436791 5.613881 5.937678 14 H 4.919227 5.560734 3.716576 4.923335 6.002279 15 H 4.600799 6.001576 4.921609 3.718298 5.560254 16 H 4.043578 5.934875 5.611440 2.437258 4.763626 17 S 3.825822 4.075616 3.734843 4.559114 4.477506 18 O 3.582705 4.455706 4.647462 3.810804 4.058410 19 O 4.840694 4.877352 3.780615 5.516081 5.638074 11 12 13 14 15 11 C 0.000000 12 C 2.941875 0.000000 13 H 4.021827 1.080345 0.000000 14 H 2.699951 1.080570 1.800626 0.000000 15 H 1.080277 2.700274 3.722446 2.082669 0.000000 16 H 1.080198 4.021952 5.101937 3.722869 1.800914 17 S 4.410053 4.023384 4.379424 4.589404 4.785214 18 O 4.125752 4.684552 5.286028 5.101303 4.696846 19 O 4.700176 3.663659 3.793356 4.127853 4.761327 16 17 18 19 16 H 0.000000 17 S 5.013778 0.000000 18 O 4.439884 1.406433 0.000000 19 O 5.454523 1.406822 2.628186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1984003 0.7883552 0.7214363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.4681283442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000546 -0.000108 0.000464 Rot= 1.000000 0.000015 0.000054 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124674320245E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.21D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.59D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.88D-09 Max=9.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000278487 -0.000045953 0.000225631 2 6 -0.000287459 -0.000036007 0.000223539 3 6 -0.000161767 -0.000026909 0.000135423 4 6 -0.000103115 -0.000025858 0.000092550 5 6 -0.000073951 -0.000025876 0.000084325 6 6 -0.000161363 -0.000022057 0.000145154 7 1 -0.000032912 -0.000003035 0.000021019 8 1 -0.000034181 -0.000005567 0.000021070 9 1 0.000002605 0.000000502 0.000005172 10 1 -0.000012222 -0.000001418 0.000012007 11 6 -0.000083341 -0.000028732 0.000074135 12 6 -0.000107285 -0.000020805 0.000073847 13 1 -0.000013779 -0.000001910 0.000007588 14 1 0.000003412 -0.000004698 0.000003787 15 1 -0.000009314 -0.000003085 0.000007290 16 1 -0.000002945 -0.000001645 0.000004769 17 16 0.000679801 0.000104577 -0.000609034 18 8 0.000460459 0.000134522 -0.000425220 19 8 0.000215844 0.000013954 -0.000103050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679801 RMS 0.000174587 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 = 0.000000007 at pt 30 Maximum DWI gradient std dev = 0.006750067 at pt 51 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.89851 # 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 -0.042620 -1.328098 1.797995 2 6 0 -0.211835 0.007589 1.843104 3 6 0 -1.068736 0.722795 0.881053 4 6 0 -1.721218 -0.089191 -0.180165 5 6 0 -1.494250 -1.544913 -0.147798 6 6 0 -0.706269 -2.128238 0.775677 7 1 0 0.583267 -1.855210 2.516313 8 1 0 0.272036 0.618887 2.605486 9 1 0 -1.992070 -2.129475 -0.922519 10 1 0 -0.536417 -3.203395 0.792336 11 6 0 -2.481452 0.452999 -1.146062 12 6 0 -1.234650 2.051893 0.985377 13 1 0 -0.758233 2.653019 1.746164 14 1 0 -1.850350 2.633905 0.314701 15 1 0 -2.679880 1.511543 -1.230390 16 1 0 -2.954628 -0.127293 -1.924638 17 16 0 1.919094 0.226108 -0.759411 18 8 0 1.460945 -0.685017 -1.727798 19 8 0 2.050722 1.618442 -0.607829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347119 0.000000 3 C 2.469789 1.473547 0.000000 4 C 2.875013 2.526108 1.487023 0.000000 5 C 2.437282 2.831702 2.526281 1.473665 0.000000 6 C 1.458008 2.438364 2.875913 2.470115 1.346843 7 H 1.088836 2.134343 3.471210 3.962382 3.392617 8 H 2.131151 1.090433 2.186810 3.497755 3.922036 9 H 3.441475 3.922364 3.498694 2.187969 1.090747 10 H 2.184473 3.394095 3.963105 3.470991 2.133508 11 C 4.217544 3.779505 2.485508 1.343459 2.441874 12 C 3.674999 2.441521 1.343470 2.485855 3.780012 13 H 4.045254 2.703007 2.137894 3.486803 4.663844 14 H 4.600599 3.452286 2.141031 2.770707 4.219387 15 H 4.918314 4.218943 2.770577 2.141110 3.452484 16 H 4.876445 4.662293 3.485848 2.136805 2.701761 17 S 3.578296 3.370711 3.444553 3.699568 3.893777 18 O 3.886577 4.003653 3.897092 3.588361 3.459624 19 O 4.341909 3.704198 3.570710 4.162503 4.773392 6 7 8 9 10 6 C 0.000000 7 H 2.183406 0.000000 8 H 3.442671 2.495191 0.000000 9 H 2.130059 4.305014 5.012633 0.000000 10 H 1.088618 2.458331 4.307081 2.492580 0.000000 11 C 3.675206 5.304085 4.656536 2.637923 4.572719 12 C 4.218608 4.573187 2.635974 4.658067 5.304982 13 H 4.879033 4.766223 2.436715 5.613953 5.937724 14 H 4.919291 5.560732 3.716519 4.923473 6.002385 15 H 4.600809 6.001744 4.921847 3.718181 5.560260 16 H 4.043587 5.935018 5.611610 2.437107 4.763622 17 S 3.846033 4.104472 3.766910 4.568651 4.494324 18 O 3.612075 4.489115 4.678784 3.828608 4.084453 19 O 4.853112 4.896933 3.806340 5.521782 5.648351 11 12 13 14 15 11 C 0.000000 12 C 2.941769 0.000000 13 H 4.021758 1.080334 0.000000 14 H 2.699716 1.080570 1.800603 0.000000 15 H 1.080278 2.700054 3.722306 2.082096 0.000000 16 H 1.080192 4.021860 5.101869 3.722671 1.800902 17 S 4.423322 4.040282 4.397259 4.599990 4.798408 18 O 4.144393 4.703002 5.304305 5.113875 4.713674 19 O 4.710472 3.676935 3.808131 4.135285 4.772588 16 17 18 19 16 H 0.000000 17 S 5.023525 0.000000 18 O 4.455007 1.406351 0.000000 19 O 5.462152 1.406733 2.628326 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1967289 0.7807474 0.7157799 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.0423273210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000539 -0.000103 0.000469 Rot= 1.000000 0.000014 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125581262326E-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=2.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.18D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.53D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=9.14D-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 -0.000265415 -0.000043195 0.000214811 2 6 -0.000277283 -0.000032451 0.000215478 3 6 -0.000150890 -0.000024022 0.000129782 4 6 -0.000091344 -0.000023256 0.000086074 5 6 -0.000054309 -0.000022368 0.000073082 6 6 -0.000141801 -0.000016473 0.000132739 7 1 -0.000032406 -0.000002605 0.000019428 8 1 -0.000034300 -0.000005869 0.000019601 9 1 0.000005285 0.000001592 0.000004908 10 1 -0.000010049 -0.000000756 0.000010819 11 6 -0.000077929 -0.000026302 0.000071257 12 6 -0.000098264 -0.000018664 0.000068882 13 1 -0.000013270 -0.000001791 0.000006962 14 1 0.000004739 -0.000005114 0.000004117 15 1 -0.000009340 -0.000003277 0.000007399 16 1 -0.000002320 -0.000001268 0.000004646 17 16 0.000614344 0.000089216 -0.000567709 18 8 0.000428021 0.000127411 -0.000400208 19 8 0.000206532 0.000009191 -0.000102068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614344 RMS 0.000162053 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 = 0.000000008 at pt 20 Maximum DWI gradient std dev = 0.008285101 at pt 34 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.20362 # 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 -0.054963 -1.329801 1.808439 2 6 0 -0.224872 0.005764 1.853676 3 6 0 -1.075946 0.721584 0.886941 4 6 0 -1.725423 -0.090242 -0.176235 5 6 0 -1.496724 -1.545698 -0.144809 6 6 0 -0.712644 -2.129318 0.781779 7 1 0 0.567016 -1.857291 2.529850 8 1 0 0.254755 0.616599 2.619089 9 1 0 -1.990320 -2.129854 -0.922537 10 1 0 -0.541880 -3.204345 0.798049 11 6 0 -2.485102 0.451765 -1.142679 12 6 0 -1.239146 2.051219 0.988688 13 1 0 -0.765015 2.652213 1.750991 14 1 0 -1.850146 2.633831 0.314245 15 1 0 -2.685273 1.510058 -1.226028 16 1 0 -2.956192 -0.128419 -1.922592 17 16 0 1.929719 0.227467 -0.769292 18 8 0 1.475828 -0.680854 -1.742208 19 8 0 2.058154 1.619317 -0.611392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347089 0.000000 3 C 2.469767 1.473533 0.000000 4 C 2.875043 2.526144 1.487019 0.000000 5 C 2.437307 2.831710 2.526288 1.473650 0.000000 6 C 1.458014 2.438332 2.875882 2.470089 1.346833 7 H 1.088824 2.134308 3.471177 3.962402 3.392626 8 H 2.131092 1.090421 2.186806 3.497794 3.922032 9 H 3.441500 3.922376 3.498713 2.187957 1.090751 10 H 2.184466 3.394060 3.963086 3.470971 2.133499 11 C 4.217659 3.779642 2.485534 1.343465 2.441822 12 C 3.674994 2.441484 1.343472 2.485833 3.780076 13 H 4.045233 2.702960 2.137893 3.486781 4.663895 14 H 4.600618 3.452260 2.141041 2.770687 4.219491 15 H 4.918467 4.219129 2.770607 2.141107 3.452439 16 H 4.876581 4.662436 3.485873 2.136823 2.701711 17 S 3.606763 3.401672 3.467172 3.716547 3.908274 18 O 3.920656 4.036608 3.923112 3.612354 3.483635 19 O 4.360979 3.727240 3.587967 4.174615 4.782487 6 7 8 9 10 6 C 0.000000 7 H 2.183411 0.000000 8 H 3.442620 2.495116 0.000000 9 H 2.130059 4.305025 5.012632 0.000000 10 H 1.088626 2.458321 4.307021 2.492574 0.000000 11 C 3.675205 5.304209 4.656703 2.637808 4.572710 12 C 4.218639 4.573167 2.635921 4.658156 5.305043 13 H 4.879053 4.766189 2.436647 5.614027 5.937774 14 H 4.919359 5.560733 3.716468 4.923615 6.002494 15 H 4.600828 6.001920 4.922088 3.718068 5.560272 16 H 4.043603 5.935169 5.611782 2.436958 4.763624 17 S 3.865532 4.133704 3.799744 4.576806 4.510287 18 O 3.641149 4.523320 4.711190 3.845211 4.109995 19 O 4.865235 4.917082 3.833236 5.526594 5.658128 11 12 13 14 15 11 C 0.000000 12 C 2.941664 0.000000 13 H 4.021691 1.080324 0.000000 14 H 2.699484 1.080570 1.800579 0.000000 15 H 1.080278 2.699833 3.722169 2.081524 0.000000 16 H 1.080187 4.021768 5.101802 3.722473 1.800891 17 S 4.436257 4.056880 4.415067 4.609992 4.811632 18 O 4.163079 4.721557 5.322890 5.126231 4.730888 19 O 4.720871 3.690391 3.823351 4.142567 4.784330 16 17 18 19 16 H 0.000000 17 S 5.032781 0.000000 18 O 4.469958 1.406282 0.000000 19 O 5.469688 1.406654 2.628428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1950797 0.7732923 0.7102232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6221836228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000532 -0.000098 0.000473 Rot= 1.000000 0.000012 0.000061 -0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126428164176E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-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=2.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.94D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.83D-07 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.15D-07 Max=2.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.48D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.70D-09 Max=8.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252525 -0.000040788 0.000203573 2 6 -0.000266654 -0.000029116 0.000206730 3 6 -0.000140235 -0.000021378 0.000124107 4 6 -0.000080566 -0.000021009 0.000080000 5 6 -0.000037096 -0.000019264 0.000063396 6 6 -0.000124061 -0.000011273 0.000121521 7 1 -0.000031875 -0.000002191 0.000017711 8 1 -0.000034308 -0.000006230 0.000017899 9 1 0.000007678 0.000002709 0.000004975 10 1 -0.000008106 -0.000000077 0.000009809 11 6 -0.000072667 -0.000024094 0.000068298 12 6 -0.000089478 -0.000016817 0.000063960 13 1 -0.000012741 -0.000001691 0.000006299 14 1 0.000006003 -0.000005582 0.000004526 15 1 -0.000009255 -0.000003566 0.000007436 16 1 -0.000001759 -0.000000902 0.000004550 17 16 0.000550426 0.000074633 -0.000527898 18 8 0.000399244 0.000121239 -0.000376377 19 8 0.000197975 0.000005397 -0.000100516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550426 RMS 0.000150162 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 = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.010190194 at pt 51 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.50872 # 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 -0.067484 -1.331467 1.819110 2 6 0 -0.238257 0.003954 1.864562 3 6 0 -1.083155 0.720418 0.892919 4 6 0 -1.729410 -0.091239 -0.172344 5 6 0 -1.498571 -1.546368 -0.142110 6 6 0 -0.718608 -2.130297 0.787738 7 1 0 0.550315 -1.859358 2.543796 8 1 0 0.236701 0.614277 2.633273 9 1 0 -1.987479 -2.130065 -0.923144 10 1 0 -0.546666 -3.205153 0.803454 11 6 0 -2.488737 0.450539 -1.139201 12 6 0 -1.243510 2.050603 0.991994 13 1 0 -0.771831 2.651454 1.755915 14 1 0 -1.849519 2.633838 0.313598 15 1 0 -2.691005 1.508529 -1.221347 16 1 0 -2.957584 -0.129526 -1.920547 17 16 0 1.939899 0.228720 -0.779084 18 8 0 1.490693 -0.676674 -1.756809 19 8 0 2.065790 1.620034 -0.615150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347063 0.000000 3 C 2.469747 1.473521 0.000000 4 C 2.875074 2.526180 1.487016 0.000000 5 C 2.437330 2.831718 2.526297 1.473636 0.000000 6 C 1.458019 2.438301 2.875853 2.470068 1.346823 7 H 1.088813 2.134276 3.471147 3.962424 3.392638 8 H 2.131035 1.090411 2.186806 3.497832 3.922029 9 H 3.441525 3.922387 3.498734 2.187947 1.090755 10 H 2.184461 3.394028 3.963071 3.470954 2.133490 11 C 4.217774 3.779774 2.485560 1.343471 2.441774 12 C 3.674991 2.441451 1.343473 2.485813 3.780139 13 H 4.045215 2.702918 2.137893 3.486761 4.663943 14 H 4.600637 3.452238 2.141052 2.770670 4.219592 15 H 4.918620 4.219307 2.770635 2.141105 3.452398 16 H 4.876718 4.662575 3.485897 2.136842 2.701666 17 S 3.635159 3.432747 3.489444 3.732872 3.921703 18 O 3.955233 4.070240 3.949382 3.636251 3.507039 19 O 4.380392 3.750909 3.605473 4.186654 4.791089 6 7 8 9 10 6 C 0.000000 7 H 2.183418 0.000000 8 H 3.442572 2.495041 0.000000 9 H 2.130059 4.305038 5.012634 0.000000 10 H 1.088635 2.458316 4.306965 2.492569 0.000000 11 C 3.675210 5.304331 4.656864 2.637699 4.572705 12 C 4.218669 4.573149 2.635878 4.658243 5.305102 13 H 4.879072 4.766157 2.436593 5.614097 5.937822 14 H 4.919426 5.560737 3.716428 4.923752 6.002599 15 H 4.600851 6.002093 4.922321 3.717962 5.560288 16 H 4.043626 5.935321 5.611950 2.436816 4.763632 17 S 3.884270 4.163238 3.833239 4.583549 4.525364 18 O 3.669980 4.558318 4.744668 3.860703 4.135092 19 O 4.877084 4.937790 3.861264 5.530560 5.667432 11 12 13 14 15 11 C 0.000000 12 C 2.941562 0.000000 13 H 4.021628 1.080314 0.000000 14 H 2.699262 1.080570 1.800556 0.000000 15 H 1.080279 2.699623 3.722041 2.080979 0.000000 16 H 1.080182 4.021679 5.101739 3.722283 1.800880 17 S 4.448788 4.073091 4.432758 4.619333 4.824809 18 O 4.181855 4.740234 5.341786 5.138394 4.748519 19 O 4.731391 3.704020 3.838993 4.149700 4.796561 16 17 18 19 16 H 0.000000 17 S 5.041490 0.000000 18 O 4.484791 1.406226 0.000000 19 O 5.477162 1.406583 2.628495 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1934617 0.7659938 0.7047688 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2078632513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000523 -0.000093 0.000477 Rot= 1.000000 0.000011 0.000063 -0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127218301218E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-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=2.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.74D-07 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.13D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=6.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.61D-09 Max=8.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000239839 -0.000038701 0.000192001 2 6 -0.000255661 -0.000025992 0.000197402 3 6 -0.000129837 -0.000018954 0.000118433 4 6 -0.000070706 -0.000019082 0.000074278 5 6 -0.000022101 -0.000016527 0.000055087 6 6 -0.000107984 -0.000006433 0.000111378 7 1 -0.000031320 -0.000001800 0.000015892 8 1 -0.000034218 -0.000006641 0.000015997 9 1 0.000009795 0.000003842 0.000005318 10 1 -0.000006376 0.000000614 0.000008959 11 6 -0.000067570 -0.000022087 0.000065281 12 6 -0.000080950 -0.000015257 0.000059094 13 1 -0.000012187 -0.000001611 0.000005602 14 1 0.000007204 -0.000006096 0.000005008 15 1 -0.000009076 -0.000003940 0.000007410 16 1 -0.000001252 -0.000000550 0.000004476 17 16 0.000488513 0.000060821 -0.000489805 18 8 0.000373531 0.000115966 -0.000353322 19 8 0.000190032 0.000002427 -0.000098490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489805 RMS 0.000138908 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 = 0.000000009 at pt 16 Maximum DWI gradient std dev = 0.012502736 at pt 51 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.81382 # 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 -0.080170 -1.333099 1.829987 2 6 0 -0.251970 0.002155 1.875737 3 6 0 -1.090350 0.719295 0.898975 4 6 0 -1.733177 -0.092183 -0.168493 5 6 0 -1.499804 -1.546925 -0.139686 6 6 0 -0.724168 -2.131175 0.793562 7 1 0 0.533184 -1.861416 2.558116 8 1 0 0.217907 0.611920 2.647994 9 1 0 -1.983581 -2.130107 -0.924297 10 1 0 -0.550789 -3.205819 0.808571 11 6 0 -2.492352 0.449317 -1.135632 12 6 0 -1.247718 2.050041 0.995285 13 1 0 -0.778648 2.650741 1.760917 14 1 0 -1.848449 2.633920 0.312760 15 1 0 -2.697055 1.506950 -1.216366 16 1 0 -2.958810 -0.130619 -1.918497 17 16 0 1.949575 0.229872 -0.788762 18 8 0 1.505584 -0.672471 -1.771613 19 8 0 2.073651 1.620600 -0.619097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347039 0.000000 3 C 2.469730 1.473510 0.000000 4 C 2.875104 2.526212 1.487014 0.000000 5 C 2.437353 2.831725 2.526305 1.473623 0.000000 6 C 1.458024 2.438273 2.875827 2.470048 1.346815 7 H 1.088804 2.134246 3.471121 3.962445 3.392651 8 H 2.130982 1.090403 2.186808 3.497869 3.922027 9 H 3.441551 3.922398 3.498753 2.187939 1.090760 10 H 2.184457 3.394000 3.963057 3.470940 2.133483 11 C 4.217882 3.779895 2.485583 1.343476 2.441730 12 C 3.674987 2.441422 1.343475 2.485794 3.780194 13 H 4.045198 2.702883 2.137893 3.486744 4.663985 14 H 4.600656 3.452221 2.141064 2.770655 4.219683 15 H 4.918764 4.219473 2.770663 2.141104 3.452362 16 H 4.876849 4.662706 3.485921 2.136860 2.701628 17 S 3.663413 3.463844 3.511287 3.748483 3.934022 18 O 3.990310 4.104543 3.975918 3.660096 3.529903 19 O 4.400147 3.775191 3.623229 4.198643 4.799231 6 7 8 9 10 6 C 0.000000 7 H 2.183427 0.000000 8 H 3.442527 2.494969 0.000000 9 H 2.130062 4.305055 5.012636 0.000000 10 H 1.088644 2.458318 4.306913 2.492565 0.000000 11 C 3.675216 5.304445 4.657013 2.637601 4.572703 12 C 4.218692 4.573133 2.635848 4.658318 5.305152 13 H 4.879084 4.766130 2.436559 5.614156 5.937860 14 H 4.919483 5.560742 3.716400 4.923873 6.002692 15 H 4.600875 6.002254 4.922536 3.717867 5.560307 16 H 4.043651 5.935465 5.612106 2.436690 4.763646 17 S 3.902205 4.193000 3.867290 4.588855 4.539524 18 O 3.698613 4.594095 4.779194 3.875168 4.159793 19 O 4.888682 4.959047 3.890385 5.533722 5.676287 11 12 13 14 15 11 C 0.000000 12 C 2.941469 0.000000 13 H 4.021572 1.080305 0.000000 14 H 2.699063 1.080571 1.800532 0.000000 15 H 1.080281 2.699431 3.721930 2.080486 0.000000 16 H 1.080179 4.021597 5.101682 3.722108 1.800871 17 S 4.460852 4.088829 4.450244 4.627936 4.837866 18 O 4.200759 4.759041 5.360991 5.150376 4.766587 19 O 4.742056 3.717814 3.855031 4.156687 4.809291 16 17 18 19 16 H 0.000000 17 S 5.049604 0.000000 18 O 4.499554 1.406182 0.000000 19 O 5.484603 1.406522 2.628529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1918845 0.7588554 0.6994190 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.7995612853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000514 -0.000089 0.000481 Rot= 1.000000 0.000010 0.000066 -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) = -0.127954736686E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.10D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=6.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227393 -0.000036909 0.000180186 2 6 -0.000244446 -0.000023082 0.000187644 3 6 -0.000119732 -0.000016720 0.000112802 4 6 -0.000061720 -0.000017442 0.000068883 5 6 -0.000009114 -0.000014118 0.000047993 6 6 -0.000093446 -0.000001940 0.000102208 7 1 -0.000030742 -0.000001431 0.000013991 8 1 -0.000034040 -0.000007099 0.000013926 9 1 0.000011657 0.000004983 0.000005894 10 1 -0.000004841 0.000001311 0.000008249 11 6 -0.000062643 -0.000020269 0.000062228 12 6 -0.000072701 -0.000013973 0.000054299 13 1 -0.000011620 -0.000001547 0.000004888 14 1 0.000008346 -0.000006655 0.000005556 15 1 -0.000008808 -0.000004384 0.000007325 16 1 -0.000000800 -0.000000211 0.000004420 17 16 0.000429087 0.000047835 -0.000453704 18 8 0.000350373 0.000111532 -0.000330719 19 8 0.000182584 0.000000116 -0.000096069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453704 RMS 0.000128305 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 = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.015261402 at pt 51 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.11892 # 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 -0.093008 -1.334701 1.841049 2 6 0 -0.265992 0.000366 1.887173 3 6 0 -1.097514 0.718212 0.905097 4 6 0 -1.736724 -0.093078 -0.164681 5 6 0 -1.500436 -1.547370 -0.137517 6 6 0 -0.729327 -2.131956 0.799255 7 1 0 0.515644 -1.863471 2.572773 8 1 0 0.198400 0.609523 2.663207 9 1 0 -1.978657 -2.129982 -0.925956 10 1 0 -0.554263 -3.206347 0.813415 11 6 0 -2.495940 0.448095 -1.131978 12 6 0 -1.251747 2.049530 0.998552 13 1 0 -0.785430 2.650070 1.765977 14 1 0 -1.846916 2.634074 0.311733 15 1 0 -2.703405 1.505313 -1.211103 16 1 0 -2.959870 -0.131705 -1.916442 17 16 0 1.958694 0.230928 -0.798306 18 8 0 1.520538 -0.668242 -1.786622 19 8 0 2.081758 1.621020 -0.623229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347017 0.000000 3 C 2.469714 1.473501 0.000000 4 C 2.875132 2.526240 1.487013 0.000000 5 C 2.437377 2.831732 2.526312 1.473612 0.000000 6 C 1.458030 2.438246 2.875799 2.470029 1.346808 7 H 1.088796 2.134219 3.471096 3.962463 3.392665 8 H 2.130932 1.090395 2.186815 3.497900 3.922026 9 H 3.441578 3.922410 3.498768 2.187933 1.090765 10 H 2.184456 3.393975 3.963041 3.470927 2.133477 11 C 4.217977 3.780000 2.485605 1.343481 2.441692 12 C 3.674983 2.441400 1.343477 2.485777 3.780237 13 H 4.045181 2.702857 2.137894 3.486727 4.664014 14 H 4.600671 3.452209 2.141077 2.770644 4.219756 15 H 4.918890 4.219616 2.770689 2.141104 3.452331 16 H 4.876970 4.662822 3.485945 2.136877 2.701598 17 S 3.691459 3.494880 3.532625 3.763320 3.945195 18 O 4.025878 4.139505 4.002725 3.683920 3.552281 19 O 4.420244 3.800075 3.641239 4.210606 4.806946 6 7 8 9 10 6 C 0.000000 7 H 2.183439 0.000000 8 H 3.442485 2.494899 0.000000 9 H 2.130066 4.305076 5.012640 0.000000 10 H 1.088653 2.458325 4.306867 2.492564 0.000000 11 C 3.675220 5.304541 4.657141 2.637520 4.572703 12 C 4.218705 4.573120 2.635835 4.658375 5.305187 13 H 4.879086 4.766106 2.436550 5.614196 5.937882 14 H 4.919525 5.560746 3.716390 4.923968 6.002762 15 H 4.600896 6.002391 4.922722 3.717787 5.560326 16 H 4.043679 5.935594 5.612244 2.436587 4.763664 17 S 3.919296 4.222923 3.901800 4.592704 4.552742 18 O 3.727079 4.630628 4.814739 3.888676 4.184133 19 O 4.900050 4.980845 3.920565 5.536121 5.684719 11 12 13 14 15 11 C 0.000000 12 C 2.941389 0.000000 13 H 4.021528 1.080297 0.000000 14 H 2.698896 1.080573 1.800509 0.000000 15 H 1.080283 2.699270 3.721842 2.080073 0.000000 16 H 1.080177 4.021525 5.101634 3.721957 1.800862 17 S 4.472389 4.104016 4.467440 4.635727 4.850734 18 O 4.219818 4.777975 5.380488 5.162182 4.785108 19 O 4.752883 3.731763 3.871437 4.163522 4.822527 16 17 18 19 16 H 0.000000 17 S 5.057075 0.000000 18 O 4.514287 1.406149 0.000000 19 O 5.492036 1.406468 2.628530 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1903577 0.7518804 0.6941760 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3975118792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000504 -0.000085 0.000484 Rot= 1.000000 0.000009 0.000068 -0.000009 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128640424409E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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=1.47D-02 Max=2.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.32D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.45D-09 Max=8.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000215258 -0.000035398 0.000168252 2 6 -0.000233145 -0.000020375 0.000177595 3 6 -0.000109972 -0.000014665 0.000107264 4 6 -0.000053546 -0.000016062 0.000063800 5 6 0.000002055 -0.000011999 0.000041965 6 6 -0.000080334 0.000002227 0.000093922 7 1 -0.000030149 -0.000001083 0.000012031 8 1 -0.000033792 -0.000007597 0.000011716 9 1 0.000013284 0.000006123 0.000006665 10 1 -0.000003480 0.000002011 0.000007661 11 6 -0.000057901 -0.000018619 0.000059160 12 6 -0.000064765 -0.000012955 0.000049601 13 1 -0.000011045 -0.000001497 0.000004163 14 1 0.000009433 -0.000007256 0.000006161 15 1 -0.000008470 -0.000004888 0.000007197 16 1 -0.000000396 0.000000115 0.000004376 17 16 0.000372667 0.000035765 -0.000419874 18 8 0.000329312 0.000107866 -0.000308324 19 8 0.000175502 -0.000001713 -0.000093329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419874 RMS 0.000118378 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 = 0.000000011 at pt 20 Maximum DWI gradient std dev = 0.018511511 at pt 51 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.42402 # 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 -0.105986 -1.336276 1.852273 2 6 0 -0.280307 -0.001419 1.898846 3 6 0 -1.104636 0.717167 0.911274 4 6 0 -1.740049 -0.093927 -0.160911 5 6 0 -1.500482 -1.547705 -0.135590 6 6 0 -0.734091 -2.132642 0.804820 7 1 0 0.497714 -1.865528 2.587732 8 1 0 0.178207 0.607083 2.678871 9 1 0 -1.972738 -2.129691 -0.928085 10 1 0 -0.557097 -3.206739 0.818001 11 6 0 -2.499494 0.446867 -1.128245 12 6 0 -1.255572 2.049068 1.001782 13 1 0 -0.792144 2.649441 1.771076 14 1 0 -1.844895 2.634294 0.310516 15 1 0 -2.710034 1.503612 -1.205576 16 1 0 -2.960769 -0.132787 -1.914379 17 16 0 1.967209 0.231892 -0.807699 18 8 0 1.535581 -0.663986 -1.801828 19 8 0 2.090131 1.621302 -0.627542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346997 0.000000 3 C 2.469698 1.473492 0.000000 4 C 2.875153 2.526262 1.487012 0.000000 5 C 2.437400 2.831740 2.526314 1.473603 0.000000 6 C 1.458037 2.438221 2.875769 2.470009 1.346802 7 H 1.088789 2.134194 3.471073 3.962473 3.392680 8 H 2.130886 1.090390 2.186825 3.497925 3.922027 9 H 3.441607 3.922422 3.498777 2.187929 1.090771 10 H 2.184456 3.393952 3.963021 3.470914 2.133472 11 C 4.218053 3.780083 2.485625 1.343484 2.441661 12 C 3.674974 2.441385 1.343478 2.485759 3.780261 13 H 4.045163 2.702843 2.137894 3.486712 4.664027 14 H 4.600679 3.452204 2.141091 2.770636 4.219804 15 H 4.918991 4.219730 2.770713 2.141103 3.452307 16 H 4.877073 4.662919 3.485968 2.136894 2.701578 17 S 3.719240 3.525783 3.553391 3.777334 3.955196 18 O 4.061917 4.175096 4.029795 3.707739 3.574211 19 O 4.440685 3.825550 3.659501 4.222562 4.814262 6 7 8 9 10 6 C 0.000000 7 H 2.183454 0.000000 8 H 3.442448 2.494834 0.000000 9 H 2.130073 4.305100 5.012646 0.000000 10 H 1.088662 2.458337 4.306825 2.492566 0.000000 11 C 3.675221 5.304613 4.657240 2.637458 4.572703 12 C 4.218700 4.573107 2.635843 4.658405 5.305200 13 H 4.879071 4.766089 2.436575 5.614211 5.937881 14 H 4.919542 5.560749 3.716401 4.924025 6.002802 15 H 4.600911 6.002494 4.922867 3.717727 5.560342 16 H 4.043706 5.935697 5.612355 2.436515 4.763688 17 S 3.935513 4.252946 3.936682 4.595078 4.564998 18 O 3.755392 4.667881 4.851262 3.901284 4.208135 19 O 4.911210 5.003176 3.951767 5.537795 5.692749 11 12 13 14 15 11 C 0.000000 12 C 2.941328 0.000000 13 H 4.021497 1.080289 0.000000 14 H 2.698772 1.080574 1.800486 0.000000 15 H 1.080285 2.699150 3.721784 2.079769 0.000000 16 H 1.080176 4.021466 5.101598 3.721837 1.800853 17 S 4.483347 4.118575 4.484266 4.642636 4.863350 18 O 4.239049 4.797022 5.400253 5.173805 4.804085 19 O 4.763891 3.745852 3.888179 4.170196 4.836274 16 17 18 19 16 H 0.000000 17 S 5.063862 0.000000 18 O 4.529018 1.406127 0.000000 19 O 5.499488 1.406423 2.628500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1888912 0.7450721 0.6890419 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0019969704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000494 -0.000081 0.000486 Rot= 1.000000 0.000008 0.000070 -0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129278265651E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.54D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.04D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.27D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203518 -0.000034156 0.000156311 2 6 -0.000221891 -0.000017865 0.000167396 3 6 -0.000100591 -0.000012768 0.000101869 4 6 -0.000046132 -0.000014915 0.000059006 5 6 0.000011591 -0.000010139 0.000036855 6 6 -0.000068543 0.000006089 0.000086460 7 1 -0.000029554 -0.000000760 0.000010032 8 1 -0.000033493 -0.000008131 0.000009394 9 1 0.000014697 0.000007257 0.000007599 10 1 -0.000002284 0.000002714 0.000007186 11 6 -0.000053359 -0.000017121 0.000056109 12 6 -0.000057177 -0.000012196 0.000045030 13 1 -0.000010470 -0.000001460 0.000003435 14 1 0.000010465 -0.000007900 0.000006825 15 1 -0.000008073 -0.000005442 0.000007030 16 1 -0.000000037 0.000000425 0.000004343 17 16 0.000319746 0.000024751 -0.000388570 18 8 0.000309943 0.000104875 -0.000285977 19 8 0.000168678 -0.000003258 -0.000090332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388570 RMS 0.000109150 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 = 0.000000011 at pt 26 Maximum DWI gradient std dev = 0.022296037 at pt 101 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.72912 # 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 -0.119093 -1.337831 1.863639 2 6 0 -0.294900 -0.003205 1.910730 3 6 0 -1.111700 0.716157 0.917495 4 6 0 -1.743151 -0.094732 -0.157184 5 6 0 -1.499951 -1.547933 -0.133890 6 6 0 -0.738464 -2.133235 0.810260 7 1 0 0.479408 -1.867596 2.602959 8 1 0 0.157350 0.604592 2.694944 9 1 0 -1.965849 -2.129231 -0.930649 10 1 0 -0.559305 -3.206996 0.822343 11 6 0 -2.503008 0.445628 -1.124440 12 6 0 -1.259167 2.048649 1.004966 13 1 0 -0.798753 2.648847 1.776194 14 1 0 -1.842363 2.634576 0.309108 15 1 0 -2.716922 1.501840 -1.199801 16 1 0 -2.961509 -0.133872 -1.912308 17 16 0 1.975083 0.232775 -0.816930 18 8 0 1.550725 -0.659703 -1.817209 19 8 0 2.098781 1.621455 -0.632028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346979 0.000000 3 C 2.469681 1.473486 0.000000 4 C 2.875167 2.526277 1.487012 0.000000 5 C 2.437424 2.831749 2.526311 1.473595 0.000000 6 C 1.458045 2.438198 2.875732 2.469988 1.346797 7 H 1.088783 2.134172 3.471051 3.962475 3.392697 8 H 2.130844 1.090385 2.186838 3.497941 3.922029 9 H 3.441638 3.922435 3.498777 2.187929 1.090777 10 H 2.184459 3.393932 3.962994 3.470901 2.133469 11 C 4.218103 3.780139 2.485643 1.343486 2.441638 12 C 3.674961 2.441378 1.343478 2.485742 3.780260 13 H 4.045144 2.702841 2.137894 3.486698 4.664018 14 H 4.600678 3.452205 2.141106 2.770630 4.219819 15 H 4.919056 4.219805 2.770736 2.141103 3.452289 16 H 4.877153 4.662992 3.485989 2.136911 2.701571 17 S 3.746709 3.556492 3.573530 3.790487 3.964004 18 O 4.098389 4.211277 4.057105 3.731554 3.595711 19 O 4.461468 3.851603 3.678013 4.234527 4.821206 6 7 8 9 10 6 C 0.000000 7 H 2.183471 0.000000 8 H 3.442414 2.494775 0.000000 9 H 2.130084 4.305128 5.012654 0.000000 10 H 1.088672 2.458355 4.306789 2.492574 0.000000 11 C 3.675216 5.304650 4.657303 2.637422 4.572702 12 C 4.218672 4.573096 2.635877 4.658400 5.305182 13 H 4.879034 4.766078 2.436640 5.614192 5.937850 14 H 4.919529 5.560749 3.716436 4.924033 6.002800 15 H 4.600914 6.002550 4.922960 3.717692 5.560352 16 H 4.043730 5.935768 5.612431 2.436483 4.763716 17 S 3.950834 4.283018 3.971858 4.595972 4.576283 18 O 3.783553 4.705807 4.888708 3.913029 4.231803 19 O 4.922179 5.026031 3.983956 5.538776 5.700399 11 12 13 14 15 11 C 0.000000 12 C 2.941290 0.000000 13 H 4.021484 1.080283 0.000000 14 H 2.698704 1.080576 1.800463 0.000000 15 H 1.080288 2.699082 3.721766 2.079603 0.000000 16 H 1.080175 4.021424 5.101576 3.721757 1.800845 17 S 4.493681 4.132442 4.500651 4.648602 4.875657 18 O 4.258455 4.816154 5.420249 5.185223 4.823513 19 O 4.775092 3.760061 3.905223 4.176693 4.850533 16 17 18 19 16 H 0.000000 17 S 5.069933 0.000000 18 O 4.543764 1.406114 0.000000 19 O 5.506979 1.406385 2.628441 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1874950 0.7384332 0.6840185 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6133403487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000482 -0.000078 0.000487 Rot= 1.000000 0.000007 0.000072 -0.000012 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129871125575E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-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=1.47D-02 Max=2.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.47D-07 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.01D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.23D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000192237 -0.000033163 0.000144472 2 6 -0.000210821 -0.000015546 0.000157174 3 6 -0.000091632 -0.000011005 0.000096666 4 6 -0.000039441 -0.000013977 0.000054496 5 6 0.000019675 -0.000008519 0.000032554 6 6 -0.000057989 0.000009664 0.000079754 7 1 -0.000028967 -0.000000458 0.000008010 8 1 -0.000033155 -0.000008700 0.000006986 9 1 0.000015915 0.000008380 0.000008666 10 1 -0.000001237 0.000003414 0.000006808 11 6 -0.000049029 -0.000015755 0.000053100 12 6 -0.000049974 -0.000011688 0.000040617 13 1 -0.000009900 -0.000001433 0.000002714 14 1 0.000011447 -0.000008588 0.000007541 15 1 -0.000007623 -0.000006038 0.000006834 16 1 0.000000283 0.000000723 0.000004316 17 16 0.000270768 0.000014967 -0.000359972 18 8 0.000291907 0.000102435 -0.000263599 19 8 0.000162010 -0.000004712 -0.000087139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359972 RMS 0.000100636 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 = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.026664857 at pt 67 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.03422 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132321 -1.339370 1.875127 2 6 0 -0.309756 -0.004997 1.922802 3 6 0 -1.118695 0.715178 0.923748 4 6 0 -1.746028 -0.095496 -0.153502 5 6 0 -1.498857 -1.548053 -0.132406 6 6 0 -0.742451 -2.133738 0.815577 7 1 0 0.460739 -1.869684 2.618420 8 1 0 0.135851 0.602045 2.711387 9 1 0 -1.958019 -2.128602 -0.933618 10 1 0 -0.560897 -3.207120 0.826453 11 6 0 -2.506475 0.444375 -1.120568 12 6 0 -1.262509 2.048270 1.008093 13 1 0 -0.805223 2.648286 1.781314 14 1 0 -1.839293 2.634914 0.307508 15 1 0 -2.724051 1.499991 -1.193795 16 1 0 -2.962090 -0.134962 -1.910229 17 16 0 1.982292 0.233588 -0.825994 18 8 0 1.565971 -0.655400 -1.832734 19 8 0 2.107719 1.621487 -0.636680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346963 0.000000 3 C 2.469661 1.473480 0.000000 4 C 2.875171 2.526283 1.487013 0.000000 5 C 2.437449 2.831760 2.526302 1.473588 0.000000 6 C 1.458055 2.438178 2.875688 2.469962 1.346792 7 H 1.088778 2.134152 3.471028 3.962463 3.392714 8 H 2.130807 1.090381 2.186856 3.497945 3.922034 9 H 3.441672 3.922449 3.498766 2.187931 1.090783 10 H 2.184464 3.393913 3.962957 3.470886 2.133467 11 C 4.218121 3.780160 2.485658 1.343487 2.441624 12 C 3.674940 2.441380 1.343477 2.485724 3.780230 13 H 4.045121 2.702854 2.137894 3.486684 4.663981 14 H 4.600665 3.452215 2.141121 2.770626 4.219791 15 H 4.919077 4.219833 2.770756 2.141102 3.452278 16 H 4.877202 4.663034 3.486010 2.136926 2.701579 17 S 3.773836 3.586960 3.592999 3.802750 3.971613 18 O 4.135244 4.247991 4.084619 3.755350 3.616783 19 O 4.482592 3.878219 3.696766 4.246511 4.827802 6 7 8 9 10 6 C 0.000000 7 H 2.183491 0.000000 8 H 3.442385 2.494722 0.000000 9 H 2.130098 4.305160 5.012663 0.000000 10 H 1.088682 2.458378 4.306759 2.492589 0.000000 11 C 3.675201 5.304645 4.657319 2.637417 4.572699 12 C 4.218615 4.573085 2.635942 4.658352 5.305127 13 H 4.878969 4.766074 2.436752 5.614130 5.937780 14 H 4.919475 5.560743 3.716502 4.923980 6.002746 15 H 4.600902 6.002548 4.922986 3.717686 5.560353 16 H 4.043750 5.935796 5.612463 2.436499 4.763749 17 S 3.965251 4.313104 4.007265 4.595386 4.586596 18 O 3.811542 4.744344 4.927012 3.923932 4.255128 19 O 4.932974 5.049405 4.017098 5.539094 5.707689 11 12 13 14 15 11 C 0.000000 12 C 2.941280 0.000000 13 H 4.021492 1.080278 0.000000 14 H 2.698702 1.080578 1.800439 0.000000 15 H 1.080290 2.699078 3.721794 2.079605 0.000000 16 H 1.080176 4.021402 5.101571 3.721726 1.800837 17 S 4.503358 4.145561 4.516532 4.653569 4.887608 18 O 4.278025 4.835331 5.440427 5.196405 4.843371 19 O 4.786494 3.774369 3.922530 4.182993 4.865299 16 17 18 19 16 H 0.000000 17 S 5.075264 0.000000 18 O 4.558530 1.406111 0.000000 19 O 5.514526 1.406355 2.628355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861790 0.7319661 0.6791069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2318930036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000470 -0.000075 0.000488 Rot= 1.000000 0.000006 0.000074 -0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130421818570E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.40D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.99D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.18D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=7.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181487 -0.000032405 0.000132834 2 6 -0.000200033 -0.000013408 0.000147032 3 6 -0.000083131 -0.000009362 0.000091702 4 6 -0.000033420 -0.000013223 0.000050246 5 6 0.000026463 -0.000007113 0.000028957 6 6 -0.000048593 0.000012973 0.000073750 7 1 -0.000028396 -0.000000178 0.000005982 8 1 -0.000032795 -0.000009298 0.000004514 9 1 0.000016959 0.000009491 0.000009847 10 1 -0.000000329 0.000004111 0.000006521 11 6 -0.000044912 -0.000014511 0.000050153 12 6 -0.000043187 -0.000011424 0.000036390 13 1 -0.000009343 -0.000001416 0.000002007 14 1 0.000012383 -0.000009318 0.000008312 15 1 -0.000007135 -0.000006664 0.000006617 16 1 0.000000563 0.000001007 0.000004295 17 16 0.000226125 0.000006594 -0.000334102 18 8 0.000274862 0.000100364 -0.000241249 19 8 0.000155407 -0.000006219 -0.000083808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334102 RMS 0.000092835 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 = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.031746527 at pt 287 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.33932 # 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 -0.145666 -1.340902 1.886716 2 6 0 -0.324865 -0.006803 1.935040 3 6 0 -1.125609 0.714226 0.930023 4 6 0 -1.748679 -0.096223 -0.149868 5 6 0 -1.497212 -1.548069 -0.131126 6 6 0 -0.746060 -2.134155 0.820774 7 1 0 0.441716 -1.871803 2.634083 8 1 0 0.113726 0.599430 2.728162 9 1 0 -1.949271 -2.127802 -0.936963 10 1 0 -0.561888 -3.207114 0.830342 11 6 0 -2.509888 0.443103 -1.116638 12 6 0 -1.265574 2.047925 1.011155 13 1 0 -0.811523 2.647751 1.786421 14 1 0 -1.835662 2.635302 0.305717 15 1 0 -2.731401 1.498059 -1.187575 16 1 0 -2.962513 -0.136062 -1.908143 17 16 0 1.988823 0.234344 -0.834896 18 8 0 1.581306 -0.651084 -1.848359 19 8 0 2.116947 1.621408 -0.641488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346948 0.000000 3 C 2.469636 1.473476 0.000000 4 C 2.875162 2.526279 1.487014 0.000000 5 C 2.437474 2.831773 2.526283 1.473582 0.000000 6 C 1.458066 2.438159 2.875633 2.469931 1.346788 7 H 1.088775 2.134135 3.471005 3.962437 3.392731 8 H 2.130776 1.090378 2.186877 3.497934 3.922040 9 H 3.441710 3.922465 3.498740 2.187937 1.090789 10 H 2.184471 3.393896 3.962906 3.470869 2.133467 11 C 4.218099 3.780142 2.485670 1.343486 2.441621 12 C 3.674909 2.441394 1.343475 2.485706 3.780163 13 H 4.045093 2.702884 2.137893 3.486670 4.663910 14 H 4.600635 3.452234 2.141137 2.770623 4.219713 15 H 4.919044 4.219804 2.770773 2.141100 3.452275 16 H 4.877215 4.663041 3.486029 2.136939 2.701603 17 S 3.800607 3.617160 3.611774 3.814113 3.978030 18 O 4.172417 4.285171 4.112282 3.779092 3.637408 19 O 4.504055 3.905383 3.715749 4.258522 4.834066 6 7 8 9 10 6 C 0.000000 7 H 2.183514 0.000000 8 H 3.442361 2.494679 0.000000 9 H 2.130116 4.305197 5.012673 0.000000 10 H 1.088693 2.458406 4.306734 2.492611 0.000000 11 C 3.675175 5.304589 4.657282 2.637447 4.572693 12 C 4.218522 4.573074 2.636042 4.658251 5.305026 13 H 4.878871 4.766078 2.436920 5.614018 5.937663 14 H 4.919374 5.560731 3.716601 4.923852 6.002629 15 H 4.600872 6.002475 4.922934 3.717715 5.560344 16 H 4.043764 5.935772 5.612443 2.436571 4.763786 17 S 3.978771 4.343179 4.042852 4.593336 4.595952 18 O 3.839323 4.783420 4.966096 3.933994 4.278084 19 O 4.943610 5.073292 4.051157 5.538773 5.714636 11 12 13 14 15 11 C 0.000000 12 C 2.941304 0.000000 13 H 4.021525 1.080274 0.000000 14 H 2.698780 1.080580 1.800416 0.000000 15 H 1.080293 2.699150 3.721877 2.079806 0.000000 16 H 1.080178 4.021406 5.101586 3.721752 1.800829 17 S 4.512357 4.157893 4.531862 4.657498 4.899171 18 O 4.297735 4.854502 5.460729 5.207307 4.863629 19 O 4.798101 3.788745 3.940057 4.189068 4.880563 16 17 18 19 16 H 0.000000 17 S 5.079842 0.000000 18 O 4.573304 1.406115 0.000000 19 O 5.522140 1.406332 2.628244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1849528 0.7256721 0.6743075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8580130136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000457 -0.000073 0.000488 Rot= 1.000000 0.000005 0.000076 -0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130933073979E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.34D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.14D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171309 -0.000031873 0.000121465 2 6 -0.000189613 -0.000011431 0.000137053 3 6 -0.000075093 -0.000007821 0.000086998 4 6 -0.000028025 -0.000012638 0.000046260 5 6 0.000032100 -0.000005898 0.000025968 6 6 -0.000040278 0.000016037 0.000068409 7 1 -0.000027854 0.000000083 0.000003956 8 1 -0.000032420 -0.000009922 0.000001993 9 1 0.000017850 0.000010588 0.000011122 10 1 0.000000452 0.000004804 0.000006313 11 6 -0.000041012 -0.000013368 0.000047283 12 6 -0.000036862 -0.000011393 0.000032386 13 1 -0.000008807 -0.000001407 0.000001321 14 1 0.000013271 -0.000010093 0.000009135 15 1 -0.000006617 -0.000007315 0.000006385 16 1 0.000000811 0.000001279 0.000004278 17 16 0.000186092 -0.000000198 -0.000310884 18 8 0.000258516 0.000098479 -0.000219039 19 8 0.000148799 -0.000007912 -0.000080403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310884 RMS 0.000085726 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.037574740 at pt 382 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.64442 # 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 -0.159125 -1.342435 1.898390 2 6 0 -0.340220 -0.008631 1.947422 3 6 0 -1.132432 0.713297 0.936312 4 6 0 -1.751104 -0.096915 -0.146286 5 6 0 -1.495026 -1.547981 -0.130041 6 6 0 -0.749301 -2.134490 0.825852 7 1 0 0.422341 -1.873964 2.649920 8 1 0 0.090991 0.596740 2.745232 9 1 0 -1.939628 -2.126827 -0.940657 10 1 0 -0.562294 -3.206980 0.834022 11 6 0 -2.513240 0.441809 -1.112656 12 6 0 -1.268341 2.047607 1.014145 13 1 0 -0.817623 2.647234 1.791503 14 1 0 -1.831445 2.635733 0.303738 15 1 0 -2.738951 1.496038 -1.181157 16 1 0 -2.962779 -0.137174 -1.906055 17 16 0 1.994680 0.235060 -0.843644 18 8 0 1.596703 -0.646767 -1.864029 19 8 0 2.126462 1.621230 -0.646442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346934 0.000000 3 C 2.469606 1.473473 0.000000 4 C 2.875138 2.526263 1.487016 0.000000 5 C 2.437502 2.831789 2.526254 1.473578 0.000000 6 C 1.458080 2.438144 2.875566 2.469893 1.346785 7 H 1.088772 2.134120 3.470978 3.962391 3.392749 8 H 2.130750 1.090375 2.186902 3.497906 3.922049 9 H 3.441751 3.922482 3.498697 2.187947 1.090794 10 H 2.184480 3.393879 3.962839 3.470848 2.133469 11 C 4.218031 3.780078 2.485680 1.343482 2.441630 12 C 3.674865 2.441420 1.343471 2.485687 3.780053 13 H 4.045059 2.702933 2.137890 3.486656 4.663800 14 H 4.600586 3.452262 2.141152 2.770621 4.219574 15 H 4.918947 4.219710 2.770787 2.141098 3.452281 16 H 4.877184 4.663006 3.486046 2.136951 2.701647 17 S 3.827024 3.647081 3.629846 3.824580 3.983280 18 O 4.209831 4.322736 4.140031 3.802734 3.657553 19 O 4.525857 3.933078 3.734948 4.270561 4.840015 6 7 8 9 10 6 C 0.000000 7 H 2.183540 0.000000 8 H 3.442343 2.494645 0.000000 9 H 2.130138 4.305239 5.012685 0.000000 10 H 1.088703 2.458440 4.306715 2.492642 0.000000 11 C 3.675134 5.304472 4.657180 2.637519 4.572681 12 C 4.218388 4.573061 2.636183 4.658088 5.304870 13 H 4.878733 4.766091 2.437152 5.613845 5.937491 14 H 4.919214 5.560710 3.716739 4.923638 6.002437 15 H 4.600818 6.002319 4.922788 3.717783 5.560321 16 H 4.043768 5.935687 5.612362 2.436709 4.763828 17 S 3.991418 4.373239 4.078588 4.589848 4.604381 18 O 3.866848 4.822953 5.005873 3.943200 4.300633 19 O 4.954099 5.097687 4.086095 5.537832 5.721259 11 12 13 14 15 11 C 0.000000 12 C 2.941368 0.000000 13 H 4.021586 1.080270 0.000000 14 H 2.698948 1.080582 1.800392 0.000000 15 H 1.080295 2.699310 3.722024 2.080237 0.000000 16 H 1.080180 4.021437 5.101623 3.721843 1.800822 17 S 4.520670 4.169414 4.546607 4.660360 4.910321 18 O 4.317544 4.873603 5.481088 5.217875 4.884242 19 O 4.809909 3.803161 3.957764 4.194888 4.896308 16 17 18 19 16 H 0.000000 17 S 5.083668 0.000000 18 O 4.588063 1.406126 0.000000 19 O 5.529826 1.406316 2.628112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838256 0.7195509 0.6696197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4920337705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000443 -0.000071 0.000487 Rot= 1.000000 0.000005 0.000077 -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) = -0.131407494518E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=4.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.28D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.10D-08 Max=5.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.16D-09 Max=7.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161714 -0.000031547 0.000110423 2 6 -0.000179614 -0.000009609 0.000127284 3 6 -0.000067541 -0.000006382 0.000082581 4 6 -0.000023214 -0.000012193 0.000042510 5 6 0.000036702 -0.000004874 0.000023535 6 6 -0.000032977 0.000018881 0.000063669 7 1 -0.000027342 0.000000331 0.000001937 8 1 -0.000032036 -0.000010556 -0.000000537 9 1 0.000018607 0.000011672 0.000012478 10 1 0.000001118 0.000005492 0.000006174 11 6 -0.000037322 -0.000012310 0.000044499 12 6 -0.000031014 -0.000011577 0.000028623 13 1 -0.000008304 -0.000001408 0.000000666 14 1 0.000014115 -0.000010908 0.000010007 15 1 -0.000006069 -0.000007986 0.000006138 16 1 0.000001030 0.000001543 0.000004268 17 16 0.000150833 -0.000005266 -0.000290103 18 8 0.000242609 0.000096540 -0.000197182 19 8 0.000142133 -0.000009841 -0.000076969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290103 RMS 0.000079267 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 = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.044141793 at pt 382 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.94952 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 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 0.167977 -1.283968 1.599748 2 6 0 0.235158 0.102584 1.458084 3 6 0 -0.823243 0.803993 0.698615 4 6 0 -1.466590 0.000557 -0.374423 5 6 0 -0.928051 -1.379249 -0.532225 6 6 0 -0.438870 -2.052247 0.597621 7 1 0 0.687657 -1.778032 2.421399 8 1 0 0.778829 0.700696 2.190003 9 1 0 -1.228020 -1.934438 -1.423837 10 1 0 -0.393845 -3.135211 0.621183 11 6 0 -2.454270 0.447726 -1.161119 12 6 0 -1.164715 2.071080 0.975479 13 1 0 -0.693379 2.655697 1.751619 14 1 0 -1.929648 2.615459 0.442834 15 1 0 -2.878913 1.439213 -1.077182 16 1 0 -2.907635 -0.142472 -1.944641 17 16 0 1.568339 0.124118 -0.414283 18 8 0 0.727417 -0.819916 -1.190960 19 8 0 1.833409 1.512748 -0.615901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395389 0.000000 3 C 2.480754 1.479521 0.000000 4 C 2.866909 2.502887 1.486882 0.000000 5 C 2.399096 2.740477 2.508485 1.489560 0.000000 6 C 1.400990 2.416197 2.883756 2.493006 1.403130 7 H 1.090540 2.160890 3.452196 3.952313 3.390196 8 H 2.158803 1.090422 2.191242 3.479710 3.827549 9 H 3.393226 3.820448 3.488217 2.214134 1.092332 10 H 2.168025 3.402847 3.963295 3.460499 2.167747 11 C 4.182981 3.769930 2.499157 1.339538 2.462253 12 C 3.663622 2.463235 1.341181 2.490067 3.772791 13 H 4.035587 2.732531 2.134124 3.488220 4.642391 14 H 4.576463 3.468668 2.137981 2.778497 4.232213 15 H 4.885203 4.232209 2.789756 2.135008 3.470817 16 H 4.829606 4.638507 3.496754 2.136036 2.728240 17 S 2.828434 2.298607 2.724048 3.037705 2.916502 18 O 2.883811 2.847940 2.934642 2.480640 1.867446 19 O 3.937561 2.973950 3.047636 3.637998 3.999538 6 7 8 9 10 6 C 0.000000 7 H 2.161117 0.000000 8 H 3.405461 2.491173 0.000000 9 H 2.173230 4.298851 4.902164 0.000000 10 H 1.084155 2.500472 4.307033 2.513923 0.000000 11 C 3.661266 5.259291 4.663361 2.692103 4.501043 12 C 4.203743 4.509726 2.670278 4.669572 5.274963 13 H 4.853990 4.691888 2.486284 5.607022 5.907810 14 H 4.902433 5.483408 3.748968 4.967726 5.954889 15 H 4.577015 5.942319 4.959736 3.771888 5.475889 16 H 4.025560 5.887570 5.603234 2.510674 4.675369 17 S 3.128801 3.526310 2.781739 3.616141 3.942788 18 O 2.465336 3.737473 3.707534 2.262769 3.146693 19 O 4.398304 4.622463 3.105586 4.680619 5.300430 11 12 13 14 15 11 C 0.000000 12 C 2.977127 0.000000 13 H 4.057082 1.079966 0.000000 14 H 2.747173 1.079436 1.800805 0.000000 15 H 1.081856 2.747936 3.776044 2.143620 0.000000 16 H 1.080639 4.057670 5.137608 3.776596 1.804172 17 S 4.104128 3.632036 4.026834 4.379194 4.684759 18 O 3.425046 4.078171 4.770463 4.640159 4.257021 19 O 4.451486 3.439909 3.646387 4.061710 4.735416 16 17 18 19 16 H 0.000000 17 S 4.737870 0.000000 18 O 3.773668 1.483772 0.000000 19 O 5.194497 1.428008 2.644850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2978604 1.1073706 0.9394668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8883162977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= 0.018474 0.004400 -0.014415 Rot= 0.999996 -0.000925 -0.002613 -0.000952 Ang= -0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.907915027238E-02 A.U. after 19 cycles NFock= 18 Conv=0.49D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=6.11D-03 Max=9.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=4.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.28D-05 Max=2.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.11D-06 Max=9.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=3.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.91D-07 Max=6.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.83D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.09D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.26D-09 Max=6.87D-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 -0.000258011 -0.001363656 -0.000539022 2 6 0.002867906 0.001041549 -0.003505344 3 6 0.000020488 0.000190193 0.000053447 4 6 0.000019822 0.000350479 -0.000212857 5 6 0.005356624 0.002574080 -0.003264162 6 6 0.001048234 0.000015141 0.001268726 7 1 -0.000279408 0.000108155 0.000123407 8 1 0.000059589 -0.000025543 -0.000092647 9 1 0.000169879 0.000031582 -0.000100184 10 1 -0.000317624 0.000081121 0.000072331 11 6 -0.000150943 -0.000216295 0.000117166 12 6 -0.000116381 0.000010991 0.000182373 13 1 0.000011030 0.000006142 -0.000000416 14 1 -0.000038449 -0.000007061 0.000047811 15 1 -0.000085950 -0.000064697 0.000067445 16 1 0.000028418 -0.000001817 -0.000019731 17 16 -0.001627863 -0.000040102 0.004310650 18 8 -0.006066166 -0.002662984 0.001570755 19 8 -0.000641195 -0.000027276 -0.000079748 ------------------------------------------------------------------- Cartesian Forces: Max 0.006066166 RMS 0.001573548 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 = 0.000006324 at pt 43 Maximum DWI gradient std dev = 0.036313378 at pt 38 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 0.30507 # 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 0.166902 -1.288554 1.597381 2 6 0 0.247623 0.105807 1.442808 3 6 0 -0.823382 0.804701 0.698880 4 6 0 -1.466368 0.002217 -0.375047 5 6 0 -0.904271 -1.368775 -0.545456 6 6 0 -0.434781 -2.051575 0.602067 7 1 0 0.675132 -1.774306 2.430881 8 1 0 0.782235 0.699594 2.184899 9 1 0 -1.216683 -1.931594 -1.429089 10 1 0 -0.410183 -3.134783 0.625291 11 6 0 -2.455121 0.446935 -1.160806 12 6 0 -1.165310 2.071310 0.976193 13 1 0 -0.692715 2.656105 1.751347 14 1 0 -1.931547 2.615215 0.445262 15 1 0 -2.883652 1.436749 -1.073573 16 1 0 -2.906261 -0.142520 -1.946188 17 16 0 1.565481 0.123678 -0.407439 18 8 0 0.707908 -0.828133 -1.185496 19 8 0 1.831378 1.512926 -0.616190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405223 0.000000 3 C 2.483885 1.479504 0.000000 4 C 2.867775 2.500619 1.486853 0.000000 5 C 2.396997 2.730283 2.505776 1.491514 0.000000 6 C 1.390997 2.413880 2.884215 2.497396 1.415431 7 H 1.090402 2.166536 3.449152 3.951619 3.393752 8 H 2.162532 1.090455 2.190275 3.477912 3.818022 9 H 3.389296 3.813527 3.488589 2.216523 1.093240 10 H 2.164843 3.406239 3.961778 3.457885 2.175673 11 C 4.182645 3.768288 2.499800 1.338963 2.465886 12 C 3.667336 2.465221 1.340939 2.489504 3.770643 13 H 4.040171 2.735590 2.133649 3.487580 4.638935 14 H 4.579332 3.470016 2.137829 2.777959 4.231903 15 H 4.885402 4.231839 2.790303 2.134131 3.473877 16 H 4.828520 4.636156 3.497428 2.136053 2.733810 17 S 2.823070 2.271670 2.719265 3.034454 2.888969 18 O 2.872121 2.827028 2.926067 2.464506 1.816885 19 O 3.939373 2.954274 3.046102 3.635316 3.974038 6 7 8 9 10 6 C 0.000000 7 H 2.157161 0.000000 8 H 3.399326 2.488405 0.000000 9 H 2.179762 4.301520 4.896910 0.000000 10 H 1.083736 2.507780 4.307746 2.513679 0.000000 11 C 3.664976 5.256673 4.662408 2.695015 4.494509 12 C 4.203787 4.504676 2.671237 4.670253 5.272263 13 H 4.852796 4.686290 2.488249 5.606844 5.906116 14 H 4.903451 5.477715 3.749741 4.969678 5.950583 15 H 4.579645 5.937762 4.959815 3.775038 5.468372 16 H 4.030671 5.886241 5.601789 2.514528 4.668677 17 S 3.122800 3.528615 2.768640 3.606709 3.948081 18 O 2.449068 3.738248 3.701221 2.231819 3.138425 19 O 4.396054 4.628978 3.099727 4.670781 5.307265 11 12 13 14 15 11 C 0.000000 12 C 2.978082 0.000000 13 H 4.057973 1.079905 0.000000 14 H 2.748640 1.079277 1.800621 0.000000 15 H 1.082119 2.748983 3.777196 2.145262 0.000000 16 H 1.080652 4.058604 5.138468 3.778122 1.804455 17 S 4.103327 3.628351 4.021566 4.377678 4.686435 18 O 3.410449 4.072913 4.767253 4.634948 4.247532 19 O 4.450507 3.439130 3.644603 4.062183 4.737775 16 17 18 19 16 H 0.000000 17 S 4.736569 0.000000 18 O 3.756453 1.498915 0.000000 19 O 5.191783 1.429786 2.658354 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2995926 1.1124496 0.9419944 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1662409301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000199 0.000030 0.000090 Rot= 1.000000 0.000020 0.000043 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.754910280767E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.52D-04 Max=4.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.85D-05 Max=1.19D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.76D-06 Max=8.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.46D-06 Max=2.52D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.22D-07 Max=5.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.73D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.23D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=7.02D-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 -0.000408574 -0.002484377 -0.000960748 2 6 0.006397352 0.001868956 -0.007837626 3 6 -0.000118935 0.000389471 0.000136372 4 6 0.000029966 0.000798776 -0.000347476 5 6 0.012115893 0.005476394 -0.006909613 6 6 0.002050864 0.000092206 0.002279045 7 1 -0.000598917 0.000213331 0.000353174 8 1 0.000146995 -0.000057404 -0.000226992 9 1 0.000438206 0.000117876 -0.000187876 10 1 -0.000725614 0.000101838 0.000169622 11 6 -0.000398452 -0.000409949 0.000201591 12 6 -0.000276538 0.000077665 0.000378654 13 1 0.000031338 0.000022479 -0.000008824 14 1 -0.000087855 -0.000009545 0.000098334 15 1 -0.000197116 -0.000120178 0.000147381 16 1 0.000064882 0.000000519 -0.000057813 17 16 -0.003607588 -0.000312488 0.009624791 18 8 -0.013458244 -0.005884436 0.003342237 19 8 -0.001397665 0.000118865 -0.000194233 ------------------------------------------------------------------- Cartesian Forces: Max 0.013458244 RMS 0.003466060 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004247 at pt 70 Maximum DWI gradient std dev = 0.011255959 at pt 14 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 0.61012 # 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 0.166011 -1.293229 1.595363 2 6 0 0.260033 0.109209 1.427537 3 6 0 -0.823730 0.805381 0.699191 4 6 0 -1.466363 0.003770 -0.375568 5 6 0 -0.880659 -1.358219 -0.558698 6 6 0 -0.430800 -2.051145 0.606514 7 1 0 0.662054 -1.770210 2.440776 8 1 0 0.785529 0.698531 2.179868 9 1 0 -1.206908 -1.929009 -1.433516 10 1 0 -0.427205 -3.134200 0.629359 11 6 0 -2.455950 0.446191 -1.160474 12 6 0 -1.165876 2.071531 0.976903 13 1 0 -0.691991 2.656588 1.751020 14 1 0 -1.933389 2.614998 0.447555 15 1 0 -2.888195 1.434367 -1.070242 16 1 0 -2.904866 -0.142540 -1.947681 17 16 0 1.562921 0.123416 -0.400372 18 8 0 0.688331 -0.836783 -1.180901 19 8 0 1.829374 1.513272 -0.616490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415570 0.000000 3 C 2.487343 1.479759 0.000000 4 C 2.869045 2.498549 1.486830 0.000000 5 C 2.395771 2.720230 2.503336 1.493854 0.000000 6 C 1.381464 2.412147 2.884913 2.501909 1.428369 7 H 1.090088 2.172669 3.445917 3.950817 3.398021 8 H 2.166231 1.090618 2.189415 3.476200 3.808693 9 H 3.385740 3.806819 3.488861 2.218604 1.094325 10 H 2.162000 3.410145 3.960103 3.454936 2.184310 11 C 4.182691 3.766686 2.500303 1.338319 2.469732 12 C 3.671243 2.467184 1.340643 2.488997 3.768634 13 H 4.044929 2.738637 2.133229 3.487044 4.635630 14 H 4.582487 3.471375 2.137610 2.777437 4.231695 15 H 4.886042 4.231582 2.790794 2.133257 3.477127 16 H 4.827788 4.633796 3.497944 2.135939 2.739446 17 S 2.818013 2.244765 2.714814 3.031747 2.862060 18 O 2.861609 2.807541 2.918523 2.449040 1.766567 19 O 3.941513 2.934667 3.044846 3.632978 3.948808 6 7 8 9 10 6 C 0.000000 7 H 2.153548 0.000000 8 H 3.393466 2.485558 0.000000 9 H 2.186089 4.304460 4.891862 0.000000 10 H 1.083303 2.515589 4.308669 2.513141 0.000000 11 C 3.668810 5.253893 4.661410 2.697449 4.487596 12 C 4.204044 4.499248 2.672122 4.670774 5.269352 13 H 4.851893 4.680357 2.490174 5.606613 5.904360 14 H 4.904685 5.471682 3.750503 4.971338 5.946001 15 H 4.582477 5.933029 4.959931 3.777696 5.460488 16 H 4.035801 5.884793 5.600275 2.517716 4.661542 17 S 3.117283 3.531218 2.755492 3.598859 3.953860 18 O 2.433512 3.740123 3.696134 2.201977 3.130429 19 O 4.394223 4.635814 3.094032 4.662172 5.314442 11 12 13 14 15 11 C 0.000000 12 C 2.978994 0.000000 13 H 4.058843 1.079868 0.000000 14 H 2.750009 1.079186 1.800505 0.000000 15 H 1.082344 2.750121 3.778446 2.146917 0.000000 16 H 1.080659 4.059482 5.139292 3.779542 1.804664 17 S 4.102836 3.624689 4.016226 4.376202 4.688256 18 O 3.396019 4.068475 4.764986 4.630343 4.238149 19 O 4.449560 3.438325 3.642740 4.062558 4.739998 16 17 18 19 16 H 0.000000 17 S 4.735611 0.000000 18 O 3.739116 1.515293 0.000000 19 O 5.189105 1.431575 2.672695 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3010914 1.1172210 0.9443086 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4237816072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000226 0.000034 0.000099 Rot= 1.000000 0.000025 0.000044 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) = 0.484199124406E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.79D-05 Max=1.06D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.78D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.93D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.21D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.22D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.89D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.20D-09 Max=6.44D-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 -0.000444079 -0.003513199 -0.001213608 2 6 0.009976060 0.002683663 -0.012251259 3 6 -0.000356206 0.000574063 0.000215763 4 6 -0.000052445 0.001201425 -0.000428955 5 6 0.018844838 0.008380664 -0.010461790 6 6 0.002945753 0.000104742 0.003177445 7 1 -0.000946847 0.000337462 0.000617990 8 1 0.000238575 -0.000079919 -0.000360025 9 1 0.000614340 0.000180678 -0.000244693 10 1 -0.001178611 0.000127211 0.000264839 11 6 -0.000661002 -0.000590801 0.000299392 12 6 -0.000428588 0.000142336 0.000595882 13 1 0.000055038 0.000041430 -0.000020493 14 1 -0.000137414 -0.000014115 0.000150618 15 1 -0.000303818 -0.000178547 0.000218273 16 1 0.000102987 0.000003322 -0.000094316 17 16 -0.005237565 -0.000406976 0.015450924 18 8 -0.020854213 -0.009386634 0.004427274 19 8 -0.002176804 0.000393195 -0.000343261 ------------------------------------------------------------------- Cartesian Forces: Max 0.020854213 RMS 0.005373279 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 = 0.000004327 at pt 26 Maximum DWI gradient std dev = 0.006972281 at pt 25 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 0.91519 # 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 0.165390 -1.297630 1.593742 2 6 0 0.272580 0.112569 1.412110 3 6 0 -0.824227 0.806069 0.699449 4 6 0 -1.466459 0.005256 -0.376047 5 6 0 -0.857117 -1.347724 -0.571750 6 6 0 -0.427091 -2.050861 0.610600 7 1 0 0.648253 -1.765597 2.451142 8 1 0 0.789219 0.697561 2.174418 9 1 0 -1.198307 -1.926497 -1.437226 10 1 0 -0.445111 -3.133338 0.633381 11 6 0 -2.456801 0.445448 -1.160098 12 6 0 -1.166420 2.071730 0.977671 13 1 0 -0.691139 2.657184 1.750615 14 1 0 -1.935378 2.614707 0.449933 15 1 0 -2.892809 1.431885 -1.066999 16 1 0 -2.903349 -0.142549 -1.949188 17 16 0 1.560523 0.123228 -0.392968 18 8 0 0.668789 -0.845683 -1.177089 19 8 0 1.827301 1.513714 -0.616839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425883 0.000000 3 C 2.490914 1.480477 0.000000 4 C 2.870629 2.496653 1.486760 0.000000 5 C 2.395284 2.710050 2.501170 1.496713 0.000000 6 C 1.372938 2.410889 2.885768 2.506266 1.441276 7 H 1.089626 2.179043 3.442396 3.949801 3.402740 8 H 2.169593 1.090983 2.188724 3.474513 3.799348 9 H 3.382589 3.800002 3.488873 2.220287 1.095645 10 H 2.159821 3.414295 3.958159 3.451502 2.193287 11 C 4.183043 3.765181 2.500653 1.337642 2.473987 12 C 3.675030 2.469366 1.340299 2.488552 3.766834 13 H 4.049544 2.741972 2.132907 3.486623 4.632518 14 H 4.585619 3.472975 2.137308 2.776934 4.231706 15 H 4.886960 4.231579 2.791239 2.132407 3.480738 16 H 4.827392 4.631407 3.498271 2.135713 2.745331 17 S 2.812872 2.217480 2.710476 3.029327 2.835603 18 O 2.852222 2.789118 2.911834 2.434142 1.716644 19 O 3.943638 2.914962 3.043678 3.630741 3.923768 6 7 8 9 10 6 C 0.000000 7 H 2.150659 0.000000 8 H 3.388031 2.482659 0.000000 9 H 2.191765 4.307561 4.886707 0.000000 10 H 1.082867 2.523968 4.309773 2.512207 0.000000 11 C 3.672418 5.250823 4.660387 2.699395 4.480087 12 C 4.204414 4.493243 2.673026 4.671034 5.266076 13 H 4.851293 4.673939 2.492226 5.606219 5.902448 14 H 4.905942 5.465076 3.751363 4.972643 5.940923 15 H 4.585152 5.927928 4.960176 3.779832 5.451951 16 H 4.040546 5.883117 5.598657 2.520266 4.653752 17 S 3.111980 3.533958 2.741575 3.592073 3.959947 18 O 2.418520 3.743091 3.691707 2.172987 3.122809 19 O 4.392617 4.642903 3.087853 4.654287 5.321842 11 12 13 14 15 11 C 0.000000 12 C 2.979922 0.000000 13 H 4.059753 1.079857 0.000000 14 H 2.751321 1.079180 1.800475 0.000000 15 H 1.082510 2.751454 3.779902 2.148680 0.000000 16 H 1.080652 4.060352 5.140129 3.780901 1.804775 17 S 4.102586 3.620984 4.010718 4.374845 4.690316 18 O 3.381808 4.064761 4.763500 4.626357 4.228997 19 O 4.448579 3.437471 3.640729 4.062997 4.742233 16 17 18 19 16 H 0.000000 17 S 4.734829 0.000000 18 O 3.721652 1.532588 0.000000 19 O 5.186271 1.433437 2.687524 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3024889 1.1217704 0.9464818 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6703695345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000252 0.000041 0.000106 Rot= 1.000000 0.000031 0.000043 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107150362538E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.38D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=6.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.17D-04 Max=4.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.74D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.39D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.14D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.49D-08 Max=2.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.12D-09 Max=5.50D-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 -0.000297782 -0.004066708 -0.001209238 2 6 0.013067928 0.003277709 -0.016022527 3 6 -0.000572107 0.000741997 0.000191027 4 6 -0.000099258 0.001496383 -0.000509998 5 6 0.024140110 0.010622697 -0.013141631 6 6 0.003468922 0.000081537 0.003602481 7 1 -0.001271500 0.000472158 0.000858667 8 1 0.000358017 -0.000087783 -0.000516251 9 1 0.000707254 0.000232600 -0.000264765 10 1 -0.001597953 0.000174398 0.000336440 11 6 -0.000909586 -0.000776241 0.000423756 12 6 -0.000544201 0.000172658 0.000851238 13 1 0.000083801 0.000062285 -0.000035628 14 1 -0.000194209 -0.000028961 0.000212817 15 1 -0.000409243 -0.000239664 0.000282501 16 1 0.000144582 0.000003112 -0.000128065 17 16 -0.006466115 -0.000459553 0.020968645 18 8 -0.026653048 -0.012283230 0.004638468 19 8 -0.002955613 0.000604605 -0.000537937 ------------------------------------------------------------------- Cartesian Forces: Max 0.026653048 RMS 0.006928619 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 = 0.000008480 at pt 27 Maximum DWI gradient std dev = 0.005790643 at pt 25 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.22028 # 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 0.165077 -1.301524 1.592493 2 6 0 0.285469 0.115771 1.396318 3 6 0 -0.824789 0.806791 0.699575 4 6 0 -1.466545 0.006699 -0.376539 5 6 0 -0.833735 -1.337414 -0.584463 6 6 0 -0.423745 -2.050628 0.614128 7 1 0 0.633554 -1.760287 2.462022 8 1 0 0.793777 0.696756 2.168060 9 1 0 -1.190601 -1.923927 -1.440345 10 1 0 -0.464093 -3.132035 0.637342 11 6 0 -2.457713 0.444652 -1.159653 12 6 0 -1.166952 2.071889 0.978561 13 1 0 -0.690087 2.657912 1.750113 14 1 0 -1.937714 2.614234 0.452647 15 1 0 -2.897763 1.429129 -1.063642 16 1 0 -2.901620 -0.142582 -1.950771 17 16 0 1.558178 0.123046 -0.385070 18 8 0 0.649441 -0.854672 -1.174078 19 8 0 1.825050 1.514163 -0.617278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435864 0.000000 3 C 2.494420 1.481767 0.000000 4 C 2.872408 2.494889 1.486613 0.000000 5 C 2.395423 2.699603 2.499290 1.500107 0.000000 6 C 1.365674 2.409997 2.886690 2.510269 1.453749 7 H 1.089042 2.185516 3.438441 3.948428 3.407759 8 H 2.172479 1.091561 2.188221 3.472783 3.789858 9 H 3.379846 3.792862 3.488537 2.221518 1.097217 10 H 2.158458 3.418499 3.955797 3.447393 2.202296 11 C 4.183596 3.763802 2.500863 1.336969 2.478692 12 C 3.678469 2.471931 1.339918 2.488185 3.765292 13 H 4.053799 2.745790 2.132704 3.486326 4.629634 14 H 4.588479 3.474964 2.136919 2.776470 4.232008 15 H 4.887996 4.231935 2.791676 2.131619 3.484765 16 H 4.827266 4.628961 3.498409 2.135399 2.751467 17 S 2.807292 2.189335 2.706011 3.026972 2.809617 18 O 2.843976 2.771493 2.905923 2.419799 1.667482 19 O 3.945465 2.894889 3.042388 3.628361 3.898937 6 7 8 9 10 6 C 0.000000 7 H 2.148694 0.000000 8 H 3.383073 2.479748 0.000000 9 H 2.196584 4.310775 4.881221 0.000000 10 H 1.082409 2.532978 4.311030 2.510801 0.000000 11 C 3.675562 5.247306 4.659337 2.700838 4.471735 12 C 4.204797 4.486430 2.674015 4.670996 5.262250 13 H 4.850954 4.666833 2.494527 5.605603 5.900240 14 H 4.907047 5.457604 3.752386 4.973579 5.935089 15 H 4.587416 5.922236 4.960618 3.781440 5.442455 16 H 4.044652 5.881085 5.596893 2.522163 4.645072 17 S 3.106650 3.536637 2.726155 3.586013 3.966164 18 O 2.404104 3.747214 3.687499 2.144752 3.115699 19 O 4.391033 4.650137 3.080549 4.646725 5.329297 11 12 13 14 15 11 C 0.000000 12 C 2.980927 0.000000 13 H 4.060759 1.079868 0.000000 14 H 2.752634 1.079258 1.800527 0.000000 15 H 1.082615 2.753078 3.781660 2.150651 0.000000 16 H 1.080631 4.061273 5.141029 3.782270 1.804796 17 S 4.102535 3.617155 4.004904 4.373677 4.692731 18 O 3.367917 4.061760 4.762718 4.623085 4.220260 19 O 4.447481 3.436544 3.638491 4.063654 4.744621 16 17 18 19 16 H 0.000000 17 S 4.734108 0.000000 18 O 3.704100 1.550571 0.000000 19 O 5.183089 1.435392 2.702492 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3039061 1.1261646 0.9485713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9131515151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000276 0.000051 0.000110 Rot= 1.000000 0.000036 0.000041 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345332842608E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.63D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.93D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.87D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.08D-07 Max=5.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.14D-07 Max=9.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.43D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=3.78D-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 -0.000005435 -0.003952663 -0.001029097 2 6 0.015325610 0.003493946 -0.018724656 3 6 -0.000661179 0.000880878 0.000025105 4 6 -0.000038101 0.001658479 -0.000608042 5 6 0.026967053 0.011733107 -0.014403856 6 6 0.003515432 0.000121774 0.003438119 7 1 -0.001530350 0.000606874 0.001032186 8 1 0.000509246 -0.000076687 -0.000694255 9 1 0.000720450 0.000269911 -0.000253887 10 1 -0.001923200 0.000244279 0.000376382 11 6 -0.001130658 -0.000973918 0.000568632 12 6 -0.000614184 0.000149031 0.001143427 13 1 0.000117057 0.000081953 -0.000052912 14 1 -0.000260050 -0.000057219 0.000289685 15 1 -0.000510205 -0.000302775 0.000341474 16 1 0.000186864 -0.000001462 -0.000157164 17 16 -0.007304668 -0.000609324 0.025560099 18 8 -0.029648649 -0.013898359 0.003927871 19 8 -0.003715032 0.000632179 -0.000779109 ------------------------------------------------------------------- Cartesian Forces: Max 0.029648649 RMS 0.007879353 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 = 0.000010607 at pt 28 Maximum DWI gradient std dev = 0.004919534 at pt 25 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.52535 # 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 0.165077 -1.304764 1.591526 2 6 0 0.298959 0.118768 1.379857 3 6 0 -0.825312 0.807571 0.699491 4 6 0 -1.466531 0.008121 -0.377091 5 6 0 -0.810799 -1.327428 -0.596694 6 6 0 -0.420800 -2.050330 0.617033 7 1 0 0.617719 -1.754039 2.473460 8 1 0 0.799661 0.696200 2.160304 9 1 0 -1.183687 -1.921259 -1.442974 10 1 0 -0.484405 -3.130107 0.641291 11 6 0 -2.458731 0.443740 -1.159109 12 6 0 -1.167483 2.071983 0.979648 13 1 0 -0.688750 2.658778 1.749487 14 1 0 -1.940611 2.613456 0.456002 15 1 0 -2.903327 1.425921 -1.059965 16 1 0 -2.899600 -0.142680 -1.952491 17 16 0 1.555796 0.122806 -0.376460 18 8 0 0.630570 -0.863572 -1.172000 19 8 0 1.822483 1.514525 -0.617851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445396 0.000000 3 C 2.497710 1.483689 0.000000 4 C 2.874242 2.493204 1.486375 0.000000 5 C 2.396071 2.688829 2.497705 1.503962 0.000000 6 C 1.359691 2.409345 2.887564 2.513773 1.465544 7 H 1.088366 2.192026 3.433824 3.946510 3.412991 8 H 2.174870 1.092349 2.187902 3.470944 3.780171 9 H 3.377487 3.785277 3.487850 2.222299 1.099031 10 H 2.157928 3.422620 3.952836 3.442405 2.211061 11 C 4.184211 3.762553 2.500965 1.336329 2.483752 12 C 3.681377 2.475009 1.339518 2.487910 3.764050 13 H 4.057540 2.750244 2.132629 3.486152 4.627018 14 H 4.590836 3.477448 2.136445 2.776070 4.232636 15 H 4.888982 4.232732 2.792166 2.130929 3.489158 16 H 4.827292 4.626411 3.498379 2.135021 2.757699 17 S 2.800897 2.159700 2.701157 3.024502 2.784323 18 O 2.836972 2.754438 2.900826 2.406151 1.619779 19 O 3.946737 2.874039 3.040723 3.625581 3.874445 6 7 8 9 10 6 C 0.000000 7 H 2.147704 0.000000 8 H 3.378556 2.476861 0.000000 9 H 2.200519 4.314103 4.875281 0.000000 10 H 1.081921 2.542653 4.312407 2.508878 0.000000 11 C 3.678073 5.243122 4.658256 2.701765 4.462262 12 C 4.205056 4.478489 2.675142 4.670689 5.257645 13 H 4.850767 4.658749 2.497168 5.604775 5.897546 14 H 4.907815 5.448871 3.753612 4.974201 5.928185 15 H 4.589072 5.915657 4.961325 3.782521 5.431653 16 H 4.047967 5.878525 5.594938 2.523353 4.635256 17 S 3.101046 3.539009 2.708448 3.580562 3.972365 18 O 2.390484 3.752663 3.683168 2.117465 3.109401 19 O 4.389243 4.657378 3.071476 4.639235 5.336645 11 12 13 14 15 11 C 0.000000 12 C 2.982076 0.000000 13 H 4.061915 1.079891 0.000000 14 H 2.754033 1.079409 1.800642 0.000000 15 H 1.082670 2.755099 3.783822 2.152956 0.000000 16 H 1.080606 4.062315 5.142048 3.783752 1.804750 17 S 4.102678 3.613110 3.998598 4.372778 4.695643 18 O 3.354551 4.059565 4.762629 4.620723 4.212215 19 O 4.446160 3.435500 3.635917 4.064688 4.747273 16 17 18 19 16 H 0.000000 17 S 4.733383 0.000000 18 O 3.686591 1.569034 0.000000 19 O 5.179350 1.437454 2.717183 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3054664 1.1304538 0.9506212 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1572171286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000303 0.000063 0.000113 Rot= 1.000000 0.000041 0.000037 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.831515201980E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-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=1.35D-02 Max=8.45D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=4.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.72D-04 Max=4.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.55D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.01D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=7.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.21D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.79D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000338855 -0.003234222 -0.000827402 2 6 0.016596133 0.003343547 -0.020210432 3 6 -0.000551939 0.000978632 -0.000267145 4 6 0.000132312 0.001689756 -0.000714725 5 6 0.026760282 0.011528028 -0.014097009 6 6 0.003132732 0.000289488 0.002838611 7 1 -0.001696216 0.000732156 0.001112698 8 1 0.000677024 -0.000047122 -0.000875876 9 1 0.000655935 0.000282873 -0.000219646 10 1 -0.002117627 0.000330869 0.000389316 11 6 -0.001318423 -0.001182477 0.000720307 12 6 -0.000640257 0.000060008 0.001460826 13 1 0.000153012 0.000096074 -0.000069618 14 1 -0.000332129 -0.000097884 0.000381657 15 1 -0.000598680 -0.000363922 0.000393113 16 1 0.000223451 -0.000011091 -0.000178325 17 16 -0.007714273 -0.000900961 0.028892110 18 8 -0.029255236 -0.013921441 0.002326702 19 8 -0.004444957 0.000427689 -0.001055161 ------------------------------------------------------------------- Cartesian Forces: Max 0.029255236 RMS 0.008128759 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 = 0.000011147 at pt 19 Maximum DWI gradient std dev = 0.004632789 at pt 71 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.83039 # 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 0.165377 -1.307220 1.590694 2 6 0 0.313382 0.121566 1.362309 3 6 0 -0.825659 0.808437 0.699108 4 6 0 -1.466341 0.009545 -0.377746 5 6 0 -0.788872 -1.317967 -0.608277 6 6 0 -0.418301 -2.049826 0.619334 7 1 0 0.600436 -1.746501 2.485502 8 1 0 0.807374 0.695996 2.150607 9 1 0 -1.177664 -1.918552 -1.445178 10 1 0 -0.506383 -3.127329 0.645375 11 6 0 -2.459916 0.442629 -1.158423 12 6 0 -1.168029 2.071966 0.981037 13 1 0 -0.687002 2.659772 1.748710 14 1 0 -1.944344 2.612209 0.460413 15 1 0 -2.909801 1.422054 -1.055752 16 1 0 -2.897226 -0.142904 -1.954398 17 16 0 1.553313 0.122444 -0.366823 18 8 0 0.612650 -0.872153 -1.171158 19 8 0 1.819404 1.514690 -0.618621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454473 0.000000 3 C 2.500616 1.486285 0.000000 4 C 2.875957 2.491536 1.486040 0.000000 5 C 2.397120 2.677765 2.496438 1.508110 0.000000 6 C 1.354874 2.408799 2.888247 2.516658 1.476472 7 H 1.087624 2.198554 3.428216 3.943787 3.418375 8 H 2.176818 1.093349 2.187760 3.468943 3.770344 9 H 3.375501 3.777205 3.486880 2.222679 1.101029 10 H 2.158168 3.426562 3.949061 3.436317 2.219287 11 C 4.184708 3.761430 2.501006 1.335743 2.488925 12 C 3.683552 2.478711 1.339107 2.487743 3.763154 13 H 4.060609 2.755461 2.132682 3.486099 4.624735 14 H 4.592426 3.480523 2.135889 2.775762 4.233615 15 H 4.889717 4.234052 2.792795 2.130364 3.493750 16 H 4.827302 4.623688 3.498218 2.134597 2.763688 17 S 2.793238 2.127751 2.695608 3.021783 2.760238 18 O 2.831460 2.737789 2.896723 2.393553 1.574753 19 O 3.947158 2.851839 3.038349 3.622099 3.850604 6 7 8 9 10 6 C 0.000000 7 H 2.147653 0.000000 8 H 3.374406 2.474019 0.000000 9 H 2.203650 4.317579 4.868871 0.000000 10 H 1.081411 2.552999 4.313873 2.506426 0.000000 11 C 3.679802 5.237961 4.657152 2.702143 4.451357 12 C 4.205008 4.468957 2.676454 4.670208 5.251963 13 H 4.850567 4.649259 2.500220 5.603813 5.894108 14 H 4.908017 5.438312 3.755074 4.974622 5.919818 15 H 4.589928 5.907791 4.962388 3.783068 5.419146 16 H 4.050373 5.875192 5.592753 2.523712 4.624040 17 S 3.094919 3.540718 2.687534 3.575856 3.978431 18 O 2.378158 3.759760 3.678468 2.091712 3.104488 19 O 4.386984 4.664422 3.059917 4.631712 5.343718 11 12 13 14 15 11 C 0.000000 12 C 2.983455 0.000000 13 H 4.063295 1.079919 0.000000 14 H 2.755635 1.079618 1.800799 0.000000 15 H 1.082687 2.757655 3.786527 2.155767 0.000000 16 H 1.080586 4.063564 5.143257 3.785492 1.804666 17 S 4.103067 3.608748 3.991556 4.372282 4.699255 18 O 3.342076 4.058398 4.763320 4.619633 4.205278 19 O 4.444467 3.434271 3.632842 4.066283 4.750268 16 17 18 19 16 H 0.000000 17 S 4.732663 0.000000 18 O 3.669400 1.587774 0.000000 19 O 5.174796 1.439638 2.731039 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3073046 1.1346618 0.9526618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4049197287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000337 0.000077 0.000117 Rot= 1.000000 0.000048 0.000031 0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130798851930E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.50D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=4.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=1.02D-07 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.00D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.35D-09 Max=4.55D-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 0.000641314 -0.002092937 -0.000737769 2 6 0.016825680 0.002938891 -0.020458663 3 6 -0.000214060 0.001031185 -0.000651997 4 6 0.000359926 0.001608899 -0.000809155 5 6 0.023471848 0.010060615 -0.012382315 6 6 0.002420328 0.000590545 0.002057560 7 1 -0.001750511 0.000838340 0.001087010 8 1 0.000834102 -0.000002918 -0.001031346 9 1 0.000518635 0.000261682 -0.000170148 10 1 -0.002160525 0.000422526 0.000388129 11 6 -0.001472787 -0.001388951 0.000864815 12 6 -0.000626813 -0.000101391 0.001789075 13 1 0.000188992 0.000100225 -0.000082464 14 1 -0.000404304 -0.000148011 0.000485781 15 1 -0.000663026 -0.000416156 0.000430852 16 1 0.000245639 -0.000026204 -0.000186528 17 16 -0.007581462 -0.001321399 0.030785374 18 8 -0.025495248 -0.012359226 -0.000028586 19 8 -0.005137729 0.000004284 -0.001349624 ------------------------------------------------------------------- Cartesian Forces: Max 0.030785374 RMS 0.007719054 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= -0.0008697617 Current lowest Hessian eigenvalue = 0.0001211938 Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010575 at pt 19 Maximum DWI gradient std dev = 0.005029093 at pt 36 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30494 NET REACTION COORDINATE UP TO THIS POINT = 2.13533 # 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 0.165963 -1.308694 1.589790 2 6 0 0.329094 0.124209 1.343206 3 6 0 -0.825621 0.809431 0.698281 4 6 0 -1.465915 0.010995 -0.378550 5 6 0 -0.768931 -1.309377 -0.618956 6 6 0 -0.416354 -2.048930 0.621096 7 1 0 0.581426 -1.737185 2.498093 8 1 0 0.817486 0.696299 2.138377 9 1 0 -1.172874 -1.915984 -1.446975 10 1 0 -0.530350 -3.123427 0.649891 11 6 0 -2.461365 0.441213 -1.157534 12 6 0 -1.168602 2.071754 0.982890 13 1 0 -0.684658 2.660860 1.747765 14 1 0 -1.949303 2.610247 0.466501 15 1 0 -2.917514 1.417286 -1.050783 16 1 0 -2.894473 -0.143362 -1.956502 17 16 0 1.550725 0.121868 -0.355738 18 8 0 0.596481 -0.880058 -1.172079 19 8 0 1.815510 1.514512 -0.619689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463089 0.000000 3 C 2.502895 1.489572 0.000000 4 C 2.877320 2.489843 1.485612 0.000000 5 C 2.398455 2.666629 2.495531 1.512272 0.000000 6 C 1.351077 2.408251 2.888545 2.518763 1.486264 7 H 1.086843 2.205045 3.421164 3.939901 3.423811 8 H 2.178400 1.094582 2.187802 3.466769 3.760630 9 H 3.373903 3.768741 3.485771 2.222758 1.103067 10 H 2.159054 3.430229 3.944224 3.428933 2.226583 11 C 4.184832 3.760432 2.501058 1.335224 2.493786 12 C 3.684674 2.483113 1.338692 2.487698 3.762671 13 H 4.062742 2.761513 2.132856 3.486167 4.622905 14 H 4.592846 3.484263 2.135256 2.775587 4.234968 15 H 4.889931 4.236000 2.793694 2.129951 3.498225 16 H 4.827054 4.620720 3.497976 2.134136 2.768853 17 S 2.783730 2.092558 2.689000 3.018764 2.738348 18 O 2.827896 2.721527 2.893959 2.382676 1.534474 19 O 3.946302 2.827602 3.034759 3.617522 3.828013 6 7 8 9 10 6 C 0.000000 7 H 2.148457 0.000000 8 H 3.370576 2.471227 0.000000 9 H 2.206108 4.321238 4.862129 0.000000 10 H 1.080910 2.563896 4.315386 2.503518 0.000000 11 C 3.680545 5.231406 4.656067 2.701919 4.438723 12 C 4.204380 4.457180 2.677979 4.669723 5.244822 13 H 4.850103 4.637753 2.503700 5.602876 5.889576 14 H 4.907318 5.425138 3.756792 4.975038 5.909491 15 H 4.589732 5.898118 4.963949 3.783045 5.404528 16 H 4.051700 5.870738 5.590322 2.523036 4.611198 17 S 3.088037 3.541182 2.662371 3.572343 3.984232 18 O 2.368032 3.768960 3.673264 2.068654 3.101940 19 O 4.383935 4.670874 3.045071 4.624191 5.350268 11 12 13 14 15 11 C 0.000000 12 C 2.985182 0.000000 13 H 4.065007 1.079945 0.000000 14 H 2.757608 1.079873 1.800979 0.000000 15 H 1.082675 2.760951 3.789986 2.159338 0.000000 16 H 1.080584 4.065144 5.144758 3.787698 1.804572 17 S 4.103868 3.603986 3.983483 4.372448 4.703867 18 O 3.331125 4.058645 4.764967 4.620410 4.200079 19 O 4.442174 3.432740 3.629021 4.068693 4.753611 16 17 18 19 16 H 0.000000 17 S 4.732080 0.000000 18 O 3.653054 1.606503 0.000000 19 O 5.169096 1.441956 2.743197 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3095781 1.1387636 0.9547086 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6546910454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000381 0.000091 0.000126 Rot= 1.000000 0.000057 0.000022 0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173810641352E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-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=1.33D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=5.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.42D-06 Max=3.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.28D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=9.41D-08 Max=7.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.82D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.05D-09 Max=4.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000833980 -0.000734744 -0.000828528 2 6 0.015973653 0.002427167 -0.019441382 3 6 0.000335841 0.001043701 -0.001093256 4 6 0.000567243 0.001435798 -0.000871222 5 6 0.017752415 0.007634047 -0.009698643 6 6 0.001475939 0.000983941 0.001320580 7 1 -0.001676765 0.000912388 0.000951124 8 1 0.000943045 0.000049961 -0.001120701 9 1 0.000328195 0.000204690 -0.000114017 10 1 -0.002041378 0.000502930 0.000387521 11 6 -0.001598418 -0.001566226 0.000989817 12 6 -0.000577586 -0.000335328 0.002111576 13 1 0.000221014 0.000090335 -0.000087330 14 1 -0.000467099 -0.000203333 0.000595298 15 1 -0.000688852 -0.000449587 0.000444077 16 1 0.000242719 -0.000047121 -0.000174862 17 16 -0.006732870 -0.001846220 0.031056437 18 8 -0.019116072 -0.009524318 -0.002780194 19 8 -0.005775005 -0.000578080 -0.001646295 ------------------------------------------------------------------- Cartesian Forces: Max 0.031056437 RMS 0.006826584 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 = 0.000008962 at pt 33 Maximum DWI gradient std dev = 0.005887323 at pt 36 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30470 NET REACTION COORDINATE UP TO THIS POINT = 2.44003 # 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 0.166807 -1.308850 1.588526 2 6 0 0.346204 0.126783 1.322375 3 6 0 -0.824877 0.810613 0.696783 4 6 0 -1.465217 0.012472 -0.379556 5 6 0 -0.752409 -1.302196 -0.628366 6 6 0 -0.415213 -2.047398 0.622401 7 1 0 0.560840 -1.725573 2.510806 8 1 0 0.830382 0.697336 2.123265 9 1 0 -1.169858 -1.913869 -1.448350 10 1 0 -0.556218 -3.118120 0.655315 11 6 0 -2.463219 0.439363 -1.156352 12 6 0 -1.169207 2.071199 0.985446 13 1 0 -0.681477 2.661924 1.746694 14 1 0 -1.955979 2.607222 0.475133 15 1 0 -2.926715 1.411403 -1.044926 16 1 0 -2.891480 -0.144239 -1.958676 17 16 0 1.548188 0.120934 -0.342825 18 8 0 0.583264 -0.886714 -1.175452 19 8 0 1.810376 1.513777 -0.621210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471074 0.000000 3 C 2.504149 1.493460 0.000000 4 C 2.877975 2.488149 1.485116 0.000000 5 C 2.399919 2.655997 2.495041 1.516032 0.000000 6 C 1.348183 2.407650 2.888180 2.519819 1.494472 7 H 1.086057 2.211257 3.412204 3.934450 3.429034 8 H 2.179692 1.096076 2.188051 3.464524 3.751643 9 H 3.372735 3.760269 3.484739 2.222689 1.104890 10 H 2.160349 3.433472 3.938126 3.420211 2.232467 11 C 4.184213 3.759608 2.501219 1.334787 2.497733 12 C 3.684205 2.488121 1.338270 2.487812 3.762699 13 H 4.063452 2.768233 2.133127 3.486371 4.621708 14 H 4.591457 3.488617 2.134555 2.775621 4.236725 15 H 4.889246 4.238675 2.795035 2.129719 3.502106 16 H 4.826186 4.617505 3.497720 2.133636 2.772402 17 S 2.771753 2.053702 2.681022 3.015580 2.720217 18 O 2.826873 2.706014 2.892930 2.374502 1.501982 19 O 3.943536 2.800907 3.029209 3.611347 3.807574 6 7 8 9 10 6 C 0.000000 7 H 2.149959 0.000000 8 H 3.367145 2.468467 0.000000 9 H 2.208015 4.325007 4.855490 0.000000 10 H 1.080468 2.574849 4.316855 2.500437 0.000000 11 C 3.679983 5.223019 4.655130 2.701064 4.424305 12 C 4.202755 4.442439 2.679643 4.669489 5.235816 13 H 4.848983 4.623565 2.507414 5.602205 5.883511 14 H 4.905215 5.408462 3.758698 4.975745 5.896722 15 H 4.588129 5.886161 4.966196 3.782424 5.387639 16 H 4.051650 5.864759 5.587732 2.521111 4.596777 17 S 3.080304 3.539443 2.632315 3.570768 3.989522 18 O 2.361445 3.780567 3.667672 2.050112 3.103112 19 O 4.379702 4.675923 3.026402 4.616786 5.355815 11 12 13 14 15 11 C 0.000000 12 C 2.987415 0.000000 13 H 4.067192 1.079970 0.000000 14 H 2.760190 1.080162 1.801170 0.000000 15 H 1.082638 2.765244 3.794475 2.163999 0.000000 16 H 1.080613 4.067216 5.146691 3.790663 1.804496 17 S 4.105437 3.598899 3.974182 4.373771 4.709885 18 O 3.322635 4.060773 4.767739 4.623827 4.197419 19 O 4.438959 3.430741 3.624161 4.072226 4.757105 16 17 18 19 16 H 0.000000 17 S 4.732013 0.000000 18 O 3.638482 1.624716 0.000000 19 O 5.161907 1.444387 2.752334 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3124509 1.1426352 0.9567589 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.8994657288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000431 0.000105 0.000143 Rot= 1.000000 0.000067 0.000006 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) = -0.210049733944E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-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=1.32D-02 Max=8.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=4.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.02D-05 Max=4.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.03D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=8.36D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.64D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.77D-09 Max=3.67D-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 0.000874187 0.000610646 -0.001077708 2 6 0.014018716 0.001962844 -0.017108255 3 6 0.001001218 0.001028810 -0.001543862 4 6 0.000684447 0.001186214 -0.000898411 5 6 0.011227853 0.004894744 -0.006803148 6 6 0.000420657 0.001403237 0.000766537 7 1 -0.001466181 0.000933264 0.000719727 8 1 0.000957146 0.000103521 -0.001096032 9 1 0.000134834 0.000127042 -0.000064106 10 1 -0.001770257 0.000551492 0.000394209 11 6 -0.001699529 -0.001676994 0.001086029 12 6 -0.000499724 -0.000620781 0.002401751 13 1 0.000242176 0.000063515 -0.000078741 14 1 -0.000505615 -0.000256392 0.000696388 15 1 -0.000662486 -0.000452536 0.000422319 16 1 0.000203606 -0.000073589 -0.000136299 17 16 -0.005009132 -0.002463484 0.029457518 18 8 -0.011844682 -0.006106573 -0.005205145 19 8 -0.006307234 -0.001214980 -0.001932769 ------------------------------------------------------------------- Cartesian Forces: Max 0.029457518 RMS 0.005734565 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 = 0.000006613 at pt 33 Maximum DWI gradient std dev = 0.006678547 at pt 36 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30431 NET REACTION COORDINATE UP TO THIS POINT = 2.74434 # 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 0.167807 -1.307276 1.586590 2 6 0 0.364040 0.129441 1.300640 3 6 0 -0.823062 0.812043 0.694325 4 6 0 -1.464252 0.013917 -0.380835 5 6 0 -0.740443 -1.296880 -0.636295 6 6 0 -0.415265 -2.044937 0.623337 7 1 0 0.539869 -1.711573 2.522545 8 1 0 0.845506 0.699367 2.105985 9 1 0 -1.168876 -1.912515 -1.449404 10 1 0 -0.582966 -3.111266 0.662131 11 6 0 -2.465647 0.436971 -1.154773 12 6 0 -1.169837 2.070106 0.988986 13 1 0 -0.677299 2.662678 1.745723 14 1 0 -1.964732 2.602800 0.487214 15 1 0 -2.937284 1.404422 -1.038306 16 1 0 -2.888766 -0.145820 -1.960499 17 16 0 1.546171 0.119420 -0.328143 18 8 0 0.574057 -0.891451 -1.181657 19 8 0 1.803531 1.512233 -0.623401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477982 0.000000 3 C 2.503892 1.497590 0.000000 4 C 2.877487 2.486636 1.484621 0.000000 5 C 2.401301 2.646884 2.494982 1.518996 0.000000 6 C 1.346095 2.407068 2.886810 2.519447 1.500667 7 H 1.085310 2.216596 3.401265 3.927268 3.433575 8 H 2.180749 1.097818 2.188515 3.462528 3.744374 9 H 3.371987 3.752621 3.484018 2.222662 1.106213 10 H 2.161634 3.436088 3.930781 3.410457 2.236673 11 C 4.182410 3.759090 2.501585 1.334446 2.500278 12 C 3.681458 2.493208 1.337834 2.488173 3.763312 13 H 4.062028 2.774847 2.133433 3.486758 4.621266 14 H 4.587488 3.493185 2.133803 2.776023 4.238946 15 H 4.887226 4.242049 2.796937 2.129693 3.504961 16 H 4.824257 4.614276 3.497530 2.133094 2.773760 17 S 2.757091 2.012578 2.671784 3.012732 2.707299 18 O 2.828629 2.692235 2.893638 2.369749 1.479764 19 O 3.938183 2.772396 3.020871 3.603081 3.789866 6 7 8 9 10 6 C 0.000000 7 H 2.151838 0.000000 8 H 3.364371 2.465678 0.000000 9 H 2.209462 4.328576 4.849789 0.000000 10 H 1.080133 2.584771 4.318121 2.497774 0.000000 11 C 3.677718 5.212680 4.654581 2.699724 4.408585 12 C 4.199602 4.424476 2.681086 4.669798 5.224736 13 H 4.846654 4.606411 2.510640 5.602042 5.875501 14 H 4.901105 5.387895 3.760441 4.977142 5.881363 15 H 4.584725 5.871939 4.969222 3.781314 5.368960 16 H 4.049822 5.857030 5.585285 2.518025 4.581351 17 S 3.071968 3.534346 2.598509 3.571760 3.993895 18 O 2.359511 3.794059 3.662373 2.037664 3.108993 19 O 4.373885 4.678326 3.004681 4.609380 5.359543 11 12 13 14 15 11 C 0.000000 12 C 2.990310 0.000000 13 H 4.069992 1.079994 0.000000 14 H 2.763666 1.080461 1.801364 0.000000 15 H 1.082573 2.770725 3.800205 2.170064 0.000000 16 H 1.080680 4.069951 5.149206 3.794739 1.804450 17 S 4.108386 3.593981 3.963950 4.377033 4.717724 18 O 3.317414 4.064933 4.771507 4.630375 4.197749 19 O 4.434459 3.428110 3.618120 4.077084 4.760157 16 17 18 19 16 H 0.000000 17 S 4.733244 0.000000 18 O 3.626803 1.641753 0.000000 19 O 5.153117 1.446837 2.756982 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3160073 1.1460305 0.9588067 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1293372662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000472 0.000112 0.000173 Rot= 1.000000 0.000074 -0.000017 0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.239237783231E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.31D-06 Max=3.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.70D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=7.41D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=3.34D-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 0.000743853 0.001671452 -0.001345074 2 6 0.011116684 0.001667074 -0.013570275 3 6 0.001566640 0.001001264 -0.001920244 4 6 0.000696385 0.000896470 -0.000920444 5 6 0.006045098 0.002694281 -0.004551969 6 6 -0.000541000 0.001778640 0.000411515 7 1 -0.001144167 0.000874100 0.000447909 8 1 0.000839474 0.000147764 -0.000927014 9 1 0.000010511 0.000059168 -0.000039969 10 1 -0.001403583 0.000551562 0.000393234 11 6 -0.001770691 -0.001696024 0.001150913 12 6 -0.000416816 -0.000893080 0.002613581 13 1 0.000241844 0.000020666 -0.000050517 14 1 -0.000500338 -0.000293458 0.000764710 15 1 -0.000583037 -0.000418439 0.000366961 16 1 0.000124632 -0.000103528 -0.000070439 17 16 -0.002457955 -0.003145678 0.025875272 18 8 -0.005929970 -0.003036102 -0.006419382 19 8 -0.006637565 -0.001776132 -0.002208769 ------------------------------------------------------------------- Cartesian Forces: Max 0.025875272 RMS 0.004662920 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 = 0.000004267 at pt 33 Maximum DWI gradient std dev = 0.006757781 at pt 36 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30410 NET REACTION COORDINATE UP TO THIS POINT = 3.04844 # 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 0.168735 -1.303757 1.583835 2 6 0 0.381134 0.132474 1.279936 3 6 0 -0.820010 0.813790 0.690668 4 6 0 -1.463036 0.015272 -0.382536 5 6 0 -0.732464 -1.293198 -0.643200 6 6 0 -0.416808 -2.041234 0.623947 7 1 0 0.520384 -1.695904 2.532010 8 1 0 0.860883 0.702606 2.088721 9 1 0 -1.169140 -1.911885 -1.450622 10 1 0 -0.609177 -3.102865 0.670403 11 6 0 -2.468853 0.433953 -1.152668 12 6 0 -1.170517 2.068314 0.993793 13 1 0 -0.672245 2.662635 1.745423 14 1 0 -1.975505 2.596915 0.503323 15 1 0 -2.948765 1.396600 -1.031198 16 1 0 -2.887307 -0.148473 -1.961215 17 16 0 1.545479 0.117019 -0.312354 18 8 0 0.568716 -0.893943 -1.190224 19 8 0 1.794537 1.509623 -0.626588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483316 0.000000 3 C 2.501874 1.501391 0.000000 4 C 2.875610 2.485661 1.484211 0.000000 5 C 2.402489 2.640283 2.495249 1.521109 0.000000 6 C 1.344663 2.406666 2.884127 2.517304 1.504945 7 H 1.084653 2.220370 3.389065 3.918757 3.437115 8 H 2.181622 1.099702 2.189136 3.461234 3.739704 9 H 3.371595 3.746825 3.483722 2.222862 1.106973 10 H 2.162474 3.437974 3.922378 3.400078 2.239564 11 C 4.179110 3.759106 2.502169 1.334191 2.501530 12 C 3.675950 2.497394 1.337374 2.488941 3.764491 13 H 4.057786 2.779928 2.133675 3.487419 4.621445 14 H 4.580450 3.497191 2.133027 2.777094 4.241774 15 H 4.883558 4.245890 2.799302 2.129841 3.506786 16 H 4.820939 4.611583 3.497449 2.132507 2.773248 17 S 2.740358 1.972645 2.662157 3.011053 2.699480 18 O 2.832549 2.681494 2.895283 2.367920 1.466870 19 O 3.929925 2.743917 3.009186 3.592273 3.773833 6 7 8 9 10 6 C 0.000000 7 H 2.153668 0.000000 8 H 3.362547 2.462782 0.000000 9 H 2.210559 4.331569 4.845978 0.000000 10 H 1.079918 2.592495 4.319064 2.496145 0.000000 11 C 3.673391 5.200835 4.654667 2.698330 4.392159 12 C 4.194431 4.403929 2.681532 4.670883 5.211600 13 H 4.842452 4.586714 2.511981 5.602485 5.865205 14 H 4.894540 5.364078 3.761249 4.979699 5.863639 15 H 4.579194 5.856196 4.972821 3.780086 5.349234 16 H 4.045858 5.847732 5.583480 2.514443 4.565492 17 S 3.063542 3.525325 2.564517 3.575089 3.997000 18 O 2.361938 3.807952 3.658662 2.030802 3.119086 19 O 4.366059 4.677137 2.982598 4.600992 5.360510 11 12 13 14 15 11 C 0.000000 12 C 2.994012 0.000000 13 H 4.073543 1.080019 0.000000 14 H 2.768412 1.080734 1.801560 0.000000 15 H 1.082479 2.777400 3.807232 2.177785 0.000000 16 H 1.080774 4.073522 5.152475 3.800328 1.804428 17 S 4.113567 3.590293 3.953847 4.383211 4.727821 18 O 3.315350 4.070605 4.775694 4.639747 4.200541 19 O 4.428354 3.424808 3.611216 4.083150 4.761869 16 17 18 19 16 H 0.000000 17 S 4.736963 0.000000 18 O 3.618597 1.657336 0.000000 19 O 5.142974 1.449179 2.756348 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3201872 1.1486741 0.9608924 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3413561256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000498 0.000110 0.000225 Rot= 1.000000 0.000071 -0.000042 0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262038780970E-01 A.U. after 15 cycles NFock= 14 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=1.30D-02 Max=9.09D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=5.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=4.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=3.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.40D-07 Max=2.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.63D-08 Max=4.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.30D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=3.08D-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 0.000453475 0.002223649 -0.001412393 2 6 0.007735943 0.001534764 -0.009327784 3 6 0.001782679 0.000967381 -0.002098994 4 6 0.000656920 0.000652785 -0.000976462 5 6 0.003163930 0.001473127 -0.003237476 6 6 -0.001173068 0.002046094 0.000158136 7 1 -0.000787716 0.000723921 0.000214604 8 1 0.000604841 0.000173288 -0.000646054 9 1 -0.000011629 0.000024748 -0.000052588 10 1 -0.001028911 0.000509369 0.000351964 11 6 -0.001800548 -0.001631152 0.001186807 12 6 -0.000376438 -0.001056268 0.002689945 13 1 0.000209116 -0.000031583 0.000001169 14 1 -0.000437624 -0.000296841 0.000771099 15 1 -0.000472875 -0.000355843 0.000298121 16 1 0.000019371 -0.000132183 0.000010092 17 16 0.000483331 -0.003771843 0.020683900 18 8 -0.002381168 -0.000874439 -0.006123433 19 8 -0.006639627 -0.002178972 -0.002490654 ------------------------------------------------------------------- Cartesian Forces: Max 0.020683900 RMS 0.003643822 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 = 0.000002934 at pt 28 Maximum DWI gradient std dev = 0.007040006 at pt 36 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30415 NET REACTION COORDINATE UP TO THIS POINT = 3.35258 # 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 0.169160 -1.298416 1.580507 2 6 0 0.395861 0.136225 1.262558 3 6 0 -0.815949 0.815958 0.685747 4 6 0 -1.461486 0.016654 -0.384966 5 6 0 -0.726566 -1.290193 -0.650011 6 6 0 -0.419853 -2.035925 0.624106 7 1 0 0.503617 -1.680056 2.538552 8 1 0 0.873790 0.707204 2.074282 9 1 0 -1.168920 -1.911411 -1.452913 10 1 0 -0.634043 -3.092830 0.679348 11 6 0 -2.473162 0.430177 -1.149832 12 6 0 -1.171421 2.065780 1.000185 13 1 0 -0.666946 2.661107 1.746905 14 1 0 -1.987743 2.590002 0.523502 15 1 0 -2.960925 1.388126 -1.023593 16 1 0 -2.888392 -0.152674 -1.959863 17 16 0 1.547098 0.113348 -0.296399 18 8 0 0.566318 -0.894216 -1.200064 19 8 0 1.782960 1.505627 -0.631375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486835 0.000000 3 C 2.498321 1.504404 0.000000 4 C 2.872543 2.485633 1.483924 0.000000 5 C 2.403665 2.636747 2.495618 1.522566 0.000000 6 C 1.343711 2.406500 2.879917 2.513226 1.507834 7 H 1.084141 2.222306 3.377014 3.909912 3.439808 8 H 2.182391 1.101513 2.189765 3.460965 3.737982 9 H 3.371625 3.743679 3.483819 2.223408 1.107357 10 H 2.162671 3.439132 3.913024 3.389148 2.241709 11 C 4.174285 3.759964 2.502905 1.333983 2.502018 12 C 3.667663 2.499679 1.336895 2.490321 3.766112 13 H 4.050257 2.781938 2.133737 3.488452 4.621854 14 H 4.570480 3.499828 2.132289 2.779277 4.245423 15 H 4.878143 4.249912 2.801811 2.130045 3.507893 16 H 4.816178 4.610182 3.497502 2.131908 2.771850 17 S 2.722970 1.938097 2.653726 3.011441 2.695277 18 O 2.837725 2.674953 2.896832 2.367712 1.459762 19 O 3.919110 2.717773 2.994124 3.578294 3.756951 6 7 8 9 10 6 C 0.000000 7 H 2.155120 0.000000 8 H 3.361738 2.459997 0.000000 9 H 2.211473 4.333901 4.844679 0.000000 10 H 1.079805 2.597468 4.319683 2.495673 0.000000 11 C 3.666687 5.188302 4.655507 2.697396 4.374911 12 C 4.186917 4.382193 2.679981 4.672874 5.196439 13 H 4.835684 4.565371 2.509736 5.603457 5.852226 14 H 4.885448 5.338604 3.760082 4.983915 5.843918 15 H 4.571223 5.840005 4.976497 3.779225 5.328542 16 H 4.039457 5.837324 5.582807 2.511322 4.548851 17 S 3.055421 3.513132 2.534984 3.579654 3.998629 18 O 2.367198 3.820828 3.657927 2.027231 3.131607 19 O 4.355595 4.672658 2.963891 4.589626 5.357771 11 12 13 14 15 11 C 0.000000 12 C 2.998716 0.000000 13 H 4.078057 1.080046 0.000000 14 H 2.774981 1.080933 1.801743 0.000000 15 H 1.082365 2.785178 3.815558 2.187485 0.000000 16 H 1.080871 4.078163 5.156774 3.807958 1.804419 17 S 4.122041 3.589355 3.945651 4.393308 4.740901 18 O 3.315868 4.077059 4.779737 4.651202 4.204957 19 O 4.420403 3.421129 3.604634 4.089964 4.761521 16 17 18 19 16 H 0.000000 17 S 4.744623 0.000000 18 O 3.614166 1.671444 0.000000 19 O 5.131897 1.451303 2.750068 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3248298 1.1502663 0.9630728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5371151815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000523 0.000096 0.000305 Rot= 1.000000 0.000051 -0.000065 0.000019 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.279182815046E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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=1.29D-02 Max=9.06D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.45D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=3.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.16D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.26D-08 Max=4.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.23D-08 Max=9.38D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.83D-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 0.000033480 0.002207003 -0.001147515 2 6 0.004548492 0.001418174 -0.005245653 3 6 0.001558910 0.000923738 -0.001962401 4 6 0.000614129 0.000555407 -0.001057250 5 6 0.001938634 0.001050323 -0.002501344 6 6 -0.001359529 0.002133846 -0.000092568 7 1 -0.000489419 0.000509068 0.000069297 8 1 0.000332037 0.000172356 -0.000348058 9 1 0.000032658 0.000026542 -0.000086378 10 1 -0.000701461 0.000441893 0.000253975 11 6 -0.001784093 -0.001496989 0.001192545 12 6 -0.000426530 -0.001045236 0.002584887 13 1 0.000139126 -0.000081508 0.000073445 14 1 -0.000323586 -0.000256083 0.000694054 15 1 -0.000365718 -0.000285106 0.000238822 16 1 -0.000082944 -0.000152124 0.000084322 17 16 0.003029501 -0.004096503 0.014809276 18 8 -0.000504375 0.000393294 -0.004778044 19 8 -0.006189314 -0.002418096 -0.002781411 ------------------------------------------------------------------- Cartesian Forces: Max 0.014809276 RMS 0.002716409 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 = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.008021849 at pt 36 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30384 NET REACTION COORDINATE UP TO THIS POINT = 3.65642 # 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 0.168328 -1.291896 1.577390 2 6 0 0.406757 0.140694 1.250538 3 6 0 -0.811602 0.818635 0.680029 4 6 0 -1.459451 0.018511 -0.388452 5 6 0 -0.721088 -1.286686 -0.657293 6 6 0 -0.423985 -2.028865 0.623432 7 1 0 0.489448 -1.666249 2.542461 8 1 0 0.881894 0.712920 2.064958 9 1 0 -1.166461 -1.910020 -1.457184 10 1 0 -0.656546 -3.081359 0.686943 11 6 0 -2.478968 0.425583 -1.146018 12 6 0 -1.172979 2.062711 1.008317 13 1 0 -0.663039 2.657387 1.751882 14 1 0 -2.000091 2.583252 0.546285 15 1 0 -2.973993 1.379046 -1.015114 16 1 0 -2.893188 -0.158801 -1.955563 17 16 0 1.551745 0.108214 -0.281527 18 8 0 0.566585 -0.892458 -1.209674 19 8 0 1.768883 1.499883 -0.638647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488622 0.000000 3 C 2.493965 1.506481 0.000000 4 C 2.869035 2.486755 1.483765 0.000000 5 C 2.405181 2.636147 2.495797 1.523482 0.000000 6 C 1.343128 2.406321 2.874319 2.507559 1.509754 7 H 1.083799 2.222824 3.366902 3.902162 3.442076 8 H 2.183159 1.102940 2.190235 3.461693 3.738800 9 H 3.372295 3.743288 3.484130 2.224245 1.107577 10 H 2.162289 3.439459 3.903081 3.377917 2.243209 11 C 4.168316 3.761922 2.503807 1.333803 2.502171 12 C 3.657367 2.499677 1.336447 2.492345 3.767881 13 H 4.039610 2.780207 2.133529 3.489838 4.622035 14 H 4.558727 3.500711 2.131728 2.782790 4.249808 15 H 4.871261 4.253959 2.804194 2.130164 3.508525 16 H 4.810254 4.610686 3.497818 2.131403 2.770496 17 S 2.707346 1.912924 2.648528 3.014429 2.693087 18 O 2.843569 2.673124 2.897968 2.368353 1.455556 19 O 3.907252 2.696628 2.976896 3.560786 3.737014 6 7 8 9 10 6 C 0.000000 7 H 2.156043 0.000000 8 H 3.361652 2.458143 0.000000 9 H 2.212320 4.335737 4.845725 0.000000 10 H 1.079751 2.599766 4.319986 2.495862 0.000000 11 C 3.657626 5.176112 4.657072 2.697136 4.356560 12 C 4.177335 4.361468 2.675991 4.675610 5.179907 13 H 4.826127 4.543904 2.503155 5.604707 5.836723 14 H 4.874596 5.314205 3.756374 4.989822 5.823462 15 H 4.560837 5.824567 4.979802 3.778962 5.306860 16 H 4.030549 5.826392 5.583523 2.509331 4.530646 17 S 3.047879 3.500300 2.514034 3.583863 3.998482 18 O 2.373379 3.831869 3.660584 2.024880 3.143962 19 O 4.342070 4.666989 2.952209 4.573148 5.350483 11 12 13 14 15 11 C 0.000000 12 C 3.004489 0.000000 13 H 4.083672 1.080077 0.000000 14 H 2.783657 1.080995 1.801852 0.000000 15 H 1.082255 2.793801 3.825040 2.199219 0.000000 16 H 1.080947 4.083971 5.162328 3.817816 1.804424 17 S 4.134576 3.592754 3.941866 4.407565 4.757675 18 O 3.319139 4.083943 4.783742 4.663880 4.211090 19 O 4.410871 3.418160 3.601207 4.096696 4.759328 16 17 18 19 16 H 0.000000 17 S 4.757218 0.000000 18 O 3.614504 1.683253 0.000000 19 O 5.120587 1.453075 2.737679 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3296323 1.1504186 0.9652659 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7075263125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000563 0.000070 0.000399 Rot= 1.000000 0.000011 -0.000078 -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) = -0.291720821558E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-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=1.29D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=6.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=3.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=3.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.98D-08 Max=4.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=8.83D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.69D-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 -0.000434599 0.001770070 -0.000666383 2 6 0.002225682 0.001173750 -0.002299760 3 6 0.001063254 0.000865662 -0.001507315 4 6 0.000558422 0.000628979 -0.001085046 5 6 0.001457369 0.001041246 -0.001958566 6 6 -0.001176463 0.001972917 -0.000343761 7 1 -0.000309714 0.000296223 0.000016590 8 1 0.000124047 0.000140134 -0.000136108 9 1 0.000082741 0.000052197 -0.000113170 10 1 -0.000441471 0.000348911 0.000124299 11 6 -0.001703350 -0.001296628 0.001174616 12 6 -0.000557798 -0.000882138 0.002301478 13 1 0.000044699 -0.000112453 0.000148641 14 1 -0.000200668 -0.000181285 0.000538862 15 1 -0.000287968 -0.000226067 0.000200529 16 1 -0.000146048 -0.000154202 0.000132368 17 16 0.004315152 -0.003852043 0.009585701 18 8 0.000627179 0.000912620 -0.003091386 19 8 -0.005240465 -0.002497890 -0.003021590 ------------------------------------------------------------------- Cartesian Forces: Max 0.009585701 RMS 0.001992964 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 = 0.000000999 at pt 33 Maximum DWI gradient std dev = 0.008718743 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30335 NET REACTION COORDINATE UP TO THIS POINT = 3.95977 # 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 0.165416 -1.285359 1.575330 2 6 0 0.413457 0.145242 1.244060 3 6 0 -0.807875 0.821813 0.674659 4 6 0 -1.456877 0.021458 -0.392892 5 6 0 -0.715203 -1.281799 -0.664898 6 6 0 -0.428390 -2.020733 0.621504 7 1 0 0.476027 -1.656135 2.544993 8 1 0 0.885138 0.718635 2.060821 9 1 0 -1.161152 -1.906492 -1.463650 10 1 0 -0.675135 -3.069604 0.690679 11 6 0 -2.486320 0.420447 -1.141051 12 6 0 -1.175726 2.059587 1.017799 13 1 0 -0.662850 2.651508 1.761591 14 1 0 -2.010940 2.578017 0.568320 15 1 0 -2.988498 1.369370 -1.005196 16 1 0 -2.901512 -0.166545 -1.948273 17 16 0 1.558885 0.102162 -0.268833 18 8 0 0.569937 -0.889479 -1.217378 19 8 0 1.753744 1.492358 -0.649051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489256 0.000000 3 C 2.489715 1.507853 0.000000 4 C 2.865921 2.488591 1.483724 0.000000 5 C 2.407099 2.637128 2.495634 1.523990 0.000000 6 C 1.342820 2.405770 2.868258 2.501465 1.510998 7 H 1.083605 2.222904 3.359581 3.896358 3.444207 8 H 2.183963 1.103794 2.190522 3.462918 3.740639 9 H 3.373572 3.744422 3.484367 2.225076 1.107752 10 H 2.161634 3.438967 3.893713 3.367478 2.243979 11 C 4.161754 3.764730 2.505009 1.333673 2.502242 12 C 3.646665 2.498282 1.336092 2.494607 3.769405 13 H 4.027362 2.776265 2.133129 3.491339 4.621851 14 H 4.547117 3.500389 2.131414 2.786918 4.254168 15 H 4.863525 4.258044 2.806572 2.130175 3.508899 16 H 4.803496 4.612723 3.498562 2.131085 2.769619 17 S 2.695906 1.898079 2.647571 3.019392 2.691411 18 O 2.849487 2.674660 2.899429 2.370138 1.452836 19 O 3.896970 2.682342 2.960360 3.540798 3.713744 6 7 8 9 10 6 C 0.000000 7 H 2.156551 0.000000 8 H 3.361715 2.457911 0.000000 9 H 2.213111 4.337310 4.847731 0.000000 10 H 1.079721 2.600298 4.320011 2.496032 0.000000 11 C 3.647058 5.164747 4.659144 2.697180 4.337750 12 C 4.167082 4.343639 2.670807 4.678416 5.163932 13 H 4.815040 4.523997 2.494354 5.605876 5.820492 14 H 4.863722 5.293419 3.751284 4.996184 5.804737 15 H 4.548967 5.810375 4.982868 3.778974 5.285086 16 H 4.019714 5.815160 5.585257 2.508212 4.510939 17 S 3.041159 3.490244 2.502251 3.586207 3.996449 18 O 2.378629 3.840835 3.664965 2.022778 3.153383 19 O 4.326410 4.663420 2.948988 4.551084 5.339084 11 12 13 14 15 11 C 0.000000 12 C 3.010825 0.000000 13 H 4.089989 1.080111 0.000000 14 H 2.793393 1.080918 1.801845 0.000000 15 H 1.082172 2.802686 3.835052 2.211876 0.000000 16 H 1.080995 4.090425 5.168764 3.828704 1.804438 17 S 4.150392 3.600699 3.944350 4.424289 4.777734 18 O 3.326024 4.091496 4.788801 4.676876 4.220175 19 O 4.401044 3.417884 3.604823 4.102864 4.757186 16 17 18 19 16 H 0.000000 17 S 4.773663 0.000000 18 O 3.620469 1.691481 0.000000 19 O 5.109925 1.454366 2.719842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3342248 1.1490199 0.9672125 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8378646873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000610 0.000035 0.000463 Rot= 1.000000 -0.000042 -0.000076 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301018253333E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=3.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.83D-07 Max=1.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=5.75D-08 Max=4.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=8.44D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-09 Max=2.23D-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 -0.000797125 0.001226056 -0.000272945 2 6 0.000963285 0.000835671 -0.000817795 3 6 0.000603679 0.000788756 -0.000940505 4 6 0.000477911 0.000750761 -0.000990266 5 6 0.001217907 0.001098750 -0.001507705 6 6 -0.000865207 0.001597604 -0.000530639 7 1 -0.000239329 0.000154193 0.000011730 8 1 0.000025130 0.000090376 -0.000036336 9 1 0.000103746 0.000080659 -0.000119721 10 1 -0.000263308 0.000241038 0.000015495 11 6 -0.001518247 -0.001053030 0.001156017 12 6 -0.000683517 -0.000667119 0.001928230 13 1 -0.000039931 -0.000115983 0.000192598 14 1 -0.000124258 -0.000105891 0.000362940 15 1 -0.000238773 -0.000187832 0.000182612 16 1 -0.000152936 -0.000134839 0.000147907 17 16 0.004170559 -0.003035810 0.005988992 18 8 0.001328289 0.000829993 -0.001665501 19 8 -0.003967876 -0.002393352 -0.003105108 ------------------------------------------------------------------- Cartesian Forces: Max 0.005988992 RMS 0.001484113 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 = 0.000000398 at pt 27 Maximum DWI gradient std dev = 0.008811639 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30355 NET REACTION COORDINATE UP TO THIS POINT = 4.26332 # 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 0.160175 -1.279637 1.574255 2 6 0 0.417053 0.149243 1.241175 3 6 0 -0.805111 0.825429 0.670567 4 6 0 -1.453790 0.025676 -0.397701 5 6 0 -0.708741 -1.275486 -0.672569 6 6 0 -0.432590 -2.012671 0.618187 7 1 0 0.461051 -1.649252 2.547297 8 1 0 0.885565 0.723100 2.059979 9 1 0 -1.153834 -1.900349 -1.471896 10 1 0 -0.689637 -3.058891 0.689747 11 6 0 -2.494700 0.415219 -1.134767 12 6 0 -1.179943 2.056773 1.028014 13 1 0 -0.667432 2.644469 1.775441 14 1 0 -2.020202 2.574395 0.587352 15 1 0 -3.004704 1.359043 -0.993106 16 1 0 -2.911675 -0.174883 -1.938838 17 16 0 1.566973 0.096299 -0.258277 18 8 0 0.576411 -0.886759 -1.222376 19 8 0 1.739603 1.483505 -0.662580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489505 0.000000 3 C 2.485906 1.508809 0.000000 4 C 2.863098 2.490228 1.483773 0.000000 5 C 2.408994 2.638121 2.495424 1.524359 0.000000 6 C 1.342674 2.404969 2.862922 2.495943 1.511871 7 H 1.083491 2.223168 3.354002 3.891659 3.446108 8 H 2.184736 1.104199 2.190736 3.463982 3.742055 9 H 3.375047 3.745567 3.484483 2.225633 1.107920 10 H 2.161083 3.438162 3.886083 3.358723 2.244283 11 C 4.154479 3.767512 2.506434 1.333606 2.502350 12 C 3.636746 2.496899 1.335843 2.496600 3.770671 13 H 4.015472 2.772670 2.132747 3.492704 4.621743 14 H 4.536693 3.499866 2.131257 2.790542 4.257806 15 H 4.854939 4.261930 2.809049 2.130190 3.509263 16 H 4.795681 4.614972 3.499603 2.130905 2.769057 17 S 2.688950 1.890364 2.649749 3.024804 2.689295 18 O 2.854601 2.677270 2.902313 2.373677 1.450866 19 O 3.890113 2.674636 2.947188 3.520396 3.688702 6 7 8 9 10 6 C 0.000000 7 H 2.156880 0.000000 8 H 3.361657 2.458810 0.000000 9 H 2.213879 4.338758 4.849307 0.000000 10 H 1.079709 2.600318 4.319983 2.496077 0.000000 11 C 3.635903 5.153261 4.661264 2.696930 4.319322 12 C 4.157748 4.328476 2.666450 4.680710 5.150227 13 H 4.804512 4.506138 2.486849 5.606885 5.805819 14 H 4.854136 5.276097 3.746920 5.001443 5.789197 15 H 4.536573 5.796184 4.985974 3.778703 5.263998 16 H 4.007705 5.802969 5.587122 2.507044 4.490480 17 S 3.035489 3.484431 2.496299 3.586400 3.993277 18 O 2.381897 3.847745 3.668933 2.020737 3.158679 19 O 4.310688 4.663923 2.952952 4.525201 5.325726 11 12 13 14 15 11 C 0.000000 12 C 3.016771 0.000000 13 H 4.096069 1.080139 0.000000 14 H 2.802300 1.080811 1.801792 0.000000 15 H 1.082117 2.810962 3.844478 2.223549 0.000000 16 H 1.081026 4.096510 5.175059 3.838605 1.804437 17 S 4.167389 3.611586 3.952436 4.441158 4.799451 18 O 3.336846 4.100416 4.796209 4.690107 4.233270 19 O 4.392439 3.422060 3.617403 4.109563 4.757435 16 17 18 19 16 H 0.000000 17 S 4.791254 0.000000 18 O 3.631367 1.696202 0.000000 19 O 5.100340 1.455199 2.698988 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3384482 1.1464705 0.9686797 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9253465087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000662 0.000002 0.000486 Rot= 1.000000 -0.000089 -0.000065 -0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.308123422280E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=6.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.74D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.82D-08 Max=4.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=8.23D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.96D-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 -0.000956018 0.000794359 -0.000117629 2 6 0.000386510 0.000547474 -0.000256923 3 6 0.000313805 0.000693915 -0.000491207 4 6 0.000392540 0.000773213 -0.000804717 5 6 0.001018848 0.001031499 -0.001165765 6 6 -0.000631625 0.001166012 -0.000610220 7 1 -0.000213123 0.000084597 0.000007439 8 1 -0.000005409 0.000047548 0.000000739 9 1 0.000098100 0.000094474 -0.000111706 10 1 -0.000160695 0.000153321 -0.000043492 11 6 -0.001230430 -0.000808910 0.001133839 12 6 -0.000737190 -0.000483601 0.001560611 13 1 -0.000089924 -0.000102978 0.000188015 14 1 -0.000093050 -0.000059152 0.000232077 15 1 -0.000194161 -0.000164329 0.000174733 16 1 -0.000126087 -0.000102808 0.000139910 17 16 0.003305863 -0.001986674 0.003862579 18 8 0.001608089 0.000434746 -0.000731452 19 8 -0.002686043 -0.002112706 -0.002966831 ------------------------------------------------------------------- Cartesian Forces: Max 0.003862579 RMS 0.001112429 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 = 0.000000221 at pt 26 Maximum DWI gradient std dev = 0.009951622 at pt 36 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30406 NET REACTION COORDINATE UP TO THIS POINT = 4.56738 # 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 0.153004 -1.274844 1.573393 2 6 0 0.418753 0.152654 1.240010 3 6 0 -0.803178 0.829386 0.667890 4 6 0 -1.450213 0.030750 -0.402338 5 6 0 -0.701917 -1.268368 -0.680308 6 6 0 -0.436803 -2.005363 0.613667 7 1 0 0.443876 -1.644346 2.549422 8 1 0 0.884741 0.725903 2.060903 9 1 0 -1.145685 -1.892083 -1.481481 10 1 0 -0.701530 -3.049654 0.685234 11 6 0 -2.503403 0.410207 -1.127054 12 6 0 -1.185608 2.054278 1.038601 13 1 0 -0.676069 2.637231 1.791757 14 1 0 -2.029039 2.571503 0.603731 15 1 0 -3.022032 1.348182 -0.978268 16 1 0 -2.922217 -0.182773 -1.928072 17 16 0 1.574852 0.091513 -0.249207 18 8 0 0.585394 -0.885534 -1.224853 19 8 0 1.727891 1.473957 -0.678734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489804 0.000000 3 C 2.482338 1.509437 0.000000 4 C 2.859789 2.491024 1.483867 0.000000 5 C 2.410415 2.638716 2.495688 1.524769 0.000000 6 C 1.342611 2.404437 2.858840 2.490988 1.512553 7 H 1.083407 2.223601 3.348829 3.886696 3.447515 8 H 2.185428 1.104367 2.190951 3.464506 3.742838 9 H 3.376364 3.746322 3.484752 2.225887 1.108074 10 H 2.160788 3.437671 3.880410 3.351451 2.244479 11 C 4.145878 3.769392 2.507648 1.333570 2.502508 12 C 3.627801 2.496140 1.335680 2.498197 3.772079 13 H 4.004919 2.770593 2.132496 3.493866 4.622281 14 H 4.527244 3.499624 2.131156 2.793321 4.260824 15 H 4.844801 4.264862 2.811103 2.130244 3.509708 16 H 4.786425 4.616420 3.500544 2.130787 2.768604 17 S 2.685228 1.886285 2.653403 3.029547 2.686782 18 O 2.858095 2.679767 2.907156 2.379034 1.449228 19 O 3.886933 2.672314 2.938567 3.501369 3.663921 6 7 8 9 10 6 C 0.000000 7 H 2.157099 0.000000 8 H 3.361664 2.459897 0.000000 9 H 2.214722 4.340076 4.850254 0.000000 10 H 1.079697 2.600393 4.320133 2.496377 0.000000 11 C 3.624351 5.140439 4.662859 2.696211 4.301368 12 C 4.149935 4.314814 2.663837 4.682539 5.139000 13 H 4.795709 4.490015 2.482286 5.607969 5.793592 14 H 4.845927 5.260647 3.744289 5.005200 5.776359 15 H 4.523707 5.780341 4.988654 3.777991 5.243370 16 H 3.994941 5.789191 5.588429 2.505445 4.469880 17 S 3.031203 3.482045 2.493053 3.585313 3.990241 18 O 2.383078 3.852399 3.671857 2.018819 3.160383 19 O 4.296727 4.668351 2.962448 4.498007 5.312772 11 12 13 14 15 11 C 0.000000 12 C 3.021525 0.000000 13 H 4.101005 1.080143 0.000000 14 H 2.809242 1.080745 1.801736 0.000000 15 H 1.082086 2.817585 3.852043 2.232773 0.000000 16 H 1.081046 4.101384 5.180225 3.846274 1.804414 17 S 4.183819 3.623677 3.963946 4.457116 4.821005 18 O 3.350996 4.111225 4.806361 4.704263 4.250155 19 O 4.385933 3.431398 3.638071 4.118719 4.761021 16 17 18 19 16 H 0.000000 17 S 4.808060 0.000000 18 O 3.645782 1.698685 0.000000 19 O 5.092063 1.455701 2.677824 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3423306 1.1432487 0.9695560 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9747912308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000715 -0.000020 0.000493 Rot= 1.000000 -0.000126 -0.000055 -0.000066 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) = -0.313604449519E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.28D-03 Max=6.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.60D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.66D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.68D-07 Max=1.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.74D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.02D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000922501 0.000506755 -0.000113503 2 6 0.000131319 0.000361175 -0.000075197 3 6 0.000147405 0.000582697 -0.000217740 4 6 0.000303088 0.000680647 -0.000609333 5 6 0.000806431 0.000846036 -0.000901725 6 6 -0.000508249 0.000803503 -0.000584169 7 1 -0.000184034 0.000052440 -0.000004799 8 1 -0.000012782 0.000020449 0.000012990 9 1 0.000081343 0.000090892 -0.000095903 10 1 -0.000107779 0.000098406 -0.000060500 11 6 -0.000907398 -0.000590777 0.001063623 12 6 -0.000713216 -0.000363802 0.001228443 13 1 -0.000105281 -0.000086276 0.000153681 14 1 -0.000078378 -0.000039709 0.000154764 15 1 -0.000142377 -0.000144751 0.000162769 16 1 -0.000094149 -0.000069910 0.000120252 17 16 0.002374442 -0.001051886 0.002574064 18 8 0.001551345 0.000037992 -0.000201246 19 8 -0.001619231 -0.001733879 -0.002606470 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606470 RMS 0.000827004 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 = 0.000000154 at pt 25 Maximum DWI gradient std dev = 0.012709859 at pt 36 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30438 NET REACTION COORDINATE UP TO THIS POINT = 4.87176 # 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 0.144613 -1.270754 1.572117 2 6 0 0.419343 0.155717 1.239492 3 6 0 -0.801902 0.833506 0.666300 4 6 0 -1.446274 0.036135 -0.406622 5 6 0 -0.695070 -1.261101 -0.688124 6 6 0 -0.441510 -1.998887 0.608360 7 1 0 0.425380 -1.640537 2.550916 8 1 0 0.883284 0.727335 2.062763 9 1 0 -1.137407 -1.882552 -1.492023 10 1 0 -0.712609 -3.041591 0.678789 11 6 0 -2.511965 0.405562 -1.118060 12 6 0 -1.192600 2.051839 1.049444 13 1 0 -0.687573 2.630072 1.809215 14 1 0 -2.038506 2.568457 0.618755 15 1 0 -3.039488 1.337156 -0.960782 16 1 0 -2.932667 -0.189615 -1.916467 17 16 0 1.582127 0.088152 -0.241160 18 8 0 0.596051 -0.886252 -1.225257 19 8 0 1.719209 1.464228 -0.696721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490280 0.000000 3 C 2.478771 1.509764 0.000000 4 C 2.855572 2.490888 1.483974 0.000000 5 C 2.411192 2.639128 2.496650 1.525245 0.000000 6 C 1.342589 2.404519 2.855817 2.486172 1.513106 7 H 1.083336 2.224050 3.343484 3.880896 3.448298 8 H 2.186030 1.104429 2.191172 3.464457 3.743322 9 H 3.377399 3.746890 3.485383 2.225950 1.108204 10 H 2.160723 3.437801 3.876146 3.344963 2.244750 11 C 4.135758 3.770019 2.508265 1.333536 2.502742 12 C 3.619523 2.495948 1.335582 2.499509 3.773891 13 H 3.995646 2.769888 2.132363 3.494864 4.623634 14 H 4.518235 3.499665 2.131081 2.795495 4.263598 15 H 4.832729 4.266207 2.812090 2.130277 3.510211 16 H 4.775848 4.616850 3.501088 2.130717 2.768347 17 S 2.683477 1.883869 2.657562 3.033364 2.684379 18 O 2.859534 2.681774 2.913732 2.385803 1.447763 19 O 3.886786 2.674093 2.934559 3.484809 3.640912 6 7 8 9 10 6 C 0.000000 7 H 2.157183 0.000000 8 H 3.361942 2.460648 0.000000 9 H 2.215720 4.341224 4.850897 0.000000 10 H 1.079670 2.600543 4.320539 2.497249 0.000000 11 C 3.612296 5.126003 4.663570 2.695315 4.283598 12 C 4.143316 4.301850 2.662784 4.684179 5.129405 13 H 4.788513 4.475141 2.480380 5.609304 5.783273 14 H 4.838505 5.245914 3.743227 5.007878 5.764915 15 H 4.510086 5.762290 4.990175 3.777121 5.222641 16 H 3.981717 5.774007 5.588966 2.503826 4.449469 17 S 3.028617 3.481683 2.490984 3.583881 3.988410 18 O 2.382570 3.854550 3.673859 2.017091 3.159663 19 O 4.285453 4.675543 2.975993 4.471432 5.301714 11 12 13 14 15 11 C 0.000000 12 C 3.024736 0.000000 13 H 4.104362 1.080119 0.000000 14 H 2.814037 1.080716 1.801670 0.000000 15 H 1.082074 2.821840 3.856945 2.238974 0.000000 16 H 1.081054 4.104702 5.183800 3.851471 1.804376 17 S 4.198964 3.636047 3.977051 4.472176 4.841198 18 O 3.367498 4.123823 4.818739 4.719777 4.269735 19 O 4.381910 3.445723 3.664901 4.131613 4.767712 16 17 18 19 16 H 0.000000 17 S 4.823606 0.000000 18 O 3.662639 1.700075 0.000000 19 O 5.085560 1.455992 2.658118 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3459943 1.1396150 0.9698145 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9920271909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000764 -0.000033 0.000501 Rot= 1.000000 -0.000152 -0.000050 -0.000071 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) = -0.317754189425E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=4.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.65D-07 Max=1.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=5.65D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=7.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000757599 0.000325631 -0.000136285 2 6 0.000027043 0.000244436 -0.000032970 3 6 0.000048435 0.000460939 -0.000078029 4 6 0.000197619 0.000534904 -0.000449370 5 6 0.000589507 0.000622257 -0.000667539 6 6 -0.000433600 0.000539392 -0.000479981 7 1 -0.000143249 0.000035943 -0.000016100 8 1 -0.000013076 0.000006660 0.000013194 9 1 0.000063304 0.000076240 -0.000074563 10 1 -0.000079383 0.000066568 -0.000053921 11 6 -0.000611938 -0.000407951 0.000911376 12 6 -0.000627271 -0.000303155 0.000928453 13 1 -0.000098062 -0.000071678 0.000112275 14 1 -0.000065882 -0.000033558 0.000108318 15 1 -0.000089512 -0.000123368 0.000138292 16 1 -0.000067099 -0.000042938 0.000095767 17 16 0.001618283 -0.000396592 0.001679060 18 8 0.001284581 -0.000199448 0.000070855 19 8 -0.000842103 -0.001334283 -0.002068834 ------------------------------------------------------------------- Cartesian Forces: Max 0.002068834 RMS 0.000597222 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 = 0.000000113 at pt 24 Maximum DWI gradient std dev = 0.017040384 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30461 NET REACTION COORDINATE UP TO THIS POINT = 5.17637 # 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 0.135697 -1.267029 1.570233 2 6 0 0.419375 0.158681 1.238979 3 6 0 -0.801175 0.837594 0.665360 4 6 0 -1.442226 0.041519 -0.410662 5 6 0 -0.688491 -1.254019 -0.695896 6 6 0 -0.447052 -1.992961 0.602774 7 1 0 0.406725 -1.637191 2.551560 8 1 0 0.881531 0.727991 2.064875 9 1 0 -1.129254 -1.872483 -1.503090 10 1 0 -0.724218 -3.034110 0.671828 11 6 0 -2.520266 0.401313 -1.108221 12 6 0 -1.200912 2.049030 1.060658 13 1 0 -0.701243 2.622663 1.827370 14 1 0 -2.049328 2.564556 0.633632 15 1 0 -3.056414 1.326304 -0.941414 16 1 0 -2.943083 -0.195348 -1.904394 17 16 0 1.588896 0.086099 -0.233991 18 8 0 0.607619 -0.888713 -1.223986 19 8 0 1.713649 1.454604 -0.715662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490923 0.000000 3 C 2.475068 1.509869 0.000000 4 C 2.850628 2.490101 1.484084 0.000000 5 C 2.411389 2.639476 2.498111 1.525744 0.000000 6 C 1.342591 2.405207 2.853307 2.481237 1.513563 7 H 1.083272 2.224452 3.337863 3.874461 3.448520 8 H 2.186560 1.104448 2.191381 3.464011 3.743687 9 H 3.378164 3.747375 3.486306 2.225928 1.108301 10 H 2.160825 3.438515 3.872474 3.338685 2.245144 11 C 4.124515 3.769577 2.508228 1.333496 2.503105 12 C 3.611431 2.496107 1.335526 2.500623 3.776002 13 H 3.987014 2.770053 2.132305 3.495732 4.625548 14 H 4.509168 3.499882 2.131030 2.797291 4.266267 15 H 4.819058 4.265978 2.811879 2.130252 3.510756 16 H 4.764496 4.616520 3.501197 2.130708 2.768472 17 S 2.682903 1.882203 2.661957 3.036594 2.682492 18 O 2.858932 2.683033 2.921380 2.393469 1.446454 19 O 3.888770 2.678652 2.934665 3.471222 3.620401 6 7 8 9 10 6 C 0.000000 7 H 2.157145 0.000000 8 H 3.362507 2.460973 0.000000 9 H 2.216885 4.342209 4.851401 0.000000 10 H 1.079621 2.600732 4.321159 2.498740 0.000000 11 C 3.599760 5.110458 4.663419 2.694621 4.265735 12 C 4.137108 4.288999 2.662736 4.685745 5.120229 13 H 4.782074 4.460762 2.480193 5.610836 5.773637 14 H 4.831066 5.231187 3.743175 5.009933 5.753472 15 H 4.495644 5.742517 4.990306 3.776462 5.201433 16 H 3.968310 5.758095 5.588857 2.502759 4.429318 17 S 3.027830 3.482320 2.489413 3.582596 3.988322 18 O 2.380913 3.854261 3.674964 2.015547 3.157630 19 O 4.276986 4.684227 2.991951 4.446532 5.293097 11 12 13 14 15 11 C 0.000000 12 C 3.026501 0.000000 13 H 4.106207 1.080079 0.000000 14 H 2.816994 1.080707 1.801588 0.000000 15 H 1.082076 2.823741 3.859215 2.242377 0.000000 16 H 1.081050 4.106572 5.185855 3.854535 1.804329 17 S 4.212939 3.648595 3.991002 4.486891 4.859780 18 O 3.385444 4.137719 4.832561 4.736578 4.290837 19 O 4.380590 3.464581 3.696359 4.148805 4.777125 16 17 18 19 16 H 0.000000 17 S 4.838212 0.000000 18 O 3.681195 1.700957 0.000000 19 O 5.081396 1.456151 2.640612 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3496324 1.1355934 0.9694796 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9825965322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000807 -0.000042 0.000514 Rot= 1.000000 -0.000170 -0.000049 -0.000074 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) = -0.320723583458E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=6.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=4.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=3.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.64D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.56D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.62D-09 Max=7.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000527167 0.000212474 -0.000127234 2 6 -0.000001685 0.000164063 -0.000038076 3 6 -0.000012098 0.000344977 -0.000015061 4 6 0.000079933 0.000383585 -0.000324771 5 6 0.000384343 0.000409109 -0.000441703 6 6 -0.000347814 0.000351915 -0.000333096 7 1 -0.000097131 0.000026736 -0.000020967 8 1 -0.000009757 0.000001904 0.000007091 9 1 0.000046071 0.000056265 -0.000049255 10 1 -0.000058222 0.000047114 -0.000037639 11 6 -0.000357646 -0.000261630 0.000682580 12 6 -0.000494912 -0.000276177 0.000652397 13 1 -0.000079237 -0.000060159 0.000072141 14 1 -0.000051098 -0.000031839 0.000075621 15 1 -0.000042188 -0.000099817 0.000101144 16 1 -0.000043308 -0.000023727 0.000068944 17 16 0.001040006 -0.000031452 0.000977685 18 8 0.000902416 -0.000261379 0.000172100 19 8 -0.000330508 -0.000951962 -0.001421903 ------------------------------------------------------------------- Cartesian Forces: Max 0.001421903 RMS 0.000399302 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 = 0.000000082 at pt 24 Maximum DWI gradient std dev = 0.024195852 at pt 36 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30477 NET REACTION COORDINATE UP TO THIS POINT = 5.48115 # 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 0.126833 -1.263155 1.567887 2 6 0 0.419312 0.161877 1.237958 3 6 0 -0.800987 0.841531 0.664711 4 6 0 -1.438357 0.046833 -0.414662 5 6 0 -0.682414 -1.247207 -0.703376 6 6 0 -0.453506 -1.987114 0.597477 7 1 0 0.388818 -1.633519 2.551522 8 1 0 0.879906 0.728717 2.066431 9 1 0 -1.121395 -1.862454 -1.514081 10 1 0 -0.737048 -3.026542 0.665526 11 6 0 -2.528290 0.397413 -1.098221 12 6 0 -1.210965 2.045268 1.072747 13 1 0 -0.717232 2.614298 1.846636 14 1 0 -2.062511 2.558953 0.649744 15 1 0 -3.072503 1.315836 -0.921469 16 1 0 -2.953431 -0.200276 -1.892364 17 16 0 1.595429 0.084923 -0.227822 18 8 0 0.619354 -0.892427 -1.221488 19 8 0 1.711399 1.445139 -0.734711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491681 0.000000 3 C 2.471089 1.509858 0.000000 4 C 2.845415 2.489040 1.484194 0.000000 5 C 2.411176 2.639715 2.499710 1.526219 0.000000 6 C 1.342612 2.406281 2.850701 2.476145 1.513961 7 H 1.083210 2.224821 3.331902 3.867868 3.448353 8 H 2.187057 1.104455 2.191562 3.463399 3.743922 9 H 3.378721 3.747721 3.487310 2.225885 1.108366 10 H 2.161036 3.439602 3.868602 3.332307 2.245643 11 C 4.112821 3.768496 2.507737 1.333459 2.503584 12 C 3.602850 2.496449 1.335499 2.501566 3.778143 13 H 3.978038 2.770665 2.132290 3.496479 4.627633 14 H 4.499414 3.500202 2.131010 2.798799 4.268776 15 H 4.804565 4.264683 2.810822 2.130178 3.511307 16 H 4.753007 4.615784 3.501001 2.130755 2.768984 17 S 2.683031 1.880874 2.666811 3.039773 2.681286 18 O 2.856681 2.683365 2.929458 2.401531 1.445306 19 O 3.891999 2.684711 2.938504 3.461019 3.602784 6 7 8 9 10 6 C 0.000000 7 H 2.157043 0.000000 8 H 3.363265 2.461024 0.000000 9 H 2.218173 4.343073 4.851746 0.000000 10 H 1.079554 2.600974 4.321925 2.500702 0.000000 11 C 3.586933 5.094589 4.662680 2.694308 4.247684 12 C 4.130343 4.275460 2.663166 4.687216 5.110154 13 H 4.775243 4.445690 2.480841 5.612403 5.763201 14 H 4.822692 5.215611 3.743606 5.011654 5.740632 15 H 4.480605 5.721985 4.989368 3.776181 5.179686 16 H 3.954961 5.742207 5.588341 2.502457 4.409414 17 S 3.028629 3.483348 2.487980 3.581602 3.989954 18 O 2.378655 3.852009 3.675106 2.014142 3.155169 19 O 4.271054 4.693260 3.008494 4.424060 5.286916 11 12 13 14 15 11 C 0.000000 12 C 3.027189 0.000000 13 H 4.106908 1.080033 0.000000 14 H 2.818614 1.080710 1.801497 0.000000 15 H 1.082086 2.823879 3.859496 2.243687 0.000000 16 H 1.081037 4.107376 5.186765 3.856085 1.804276 17 S 4.226145 3.662005 4.006185 4.502385 4.877078 18 O 3.403901 4.152545 4.847367 4.754569 4.312337 19 O 4.382332 3.488161 3.732095 4.171294 4.789292 16 17 18 19 16 H 0.000000 17 S 4.852233 0.000000 18 O 3.700532 1.701560 0.000000 19 O 5.080176 1.456219 2.625591 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3534656 1.1309937 0.9685945 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9492135111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000854 -0.000051 0.000539 Rot= 1.000000 -0.000181 -0.000050 -0.000081 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) = -0.322590156492E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=4.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.47D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=7.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000278846 0.000136719 -0.000079858 2 6 0.000000798 0.000103996 -0.000046803 3 6 -0.000053621 0.000254762 0.000019363 4 6 -0.000031923 0.000242097 -0.000215078 5 6 0.000200943 0.000217420 -0.000224598 6 6 -0.000219319 0.000207170 -0.000174739 7 1 -0.000052046 0.000021095 -0.000019659 8 1 -0.000004458 0.000002446 -0.000000481 9 1 0.000028690 0.000033847 -0.000022433 10 1 -0.000034664 0.000033168 -0.000019610 11 6 -0.000131004 -0.000142939 0.000404999 12 6 -0.000324118 -0.000258151 0.000387626 13 1 -0.000054593 -0.000050582 0.000033198 14 1 -0.000031685 -0.000031179 0.000048254 15 1 -0.000002240 -0.000074310 0.000055794 16 1 -0.000019772 -0.000010615 0.000040574 17 16 0.000565732 0.000105362 0.000408839 18 8 0.000469557 -0.000193826 0.000147517 19 8 -0.000027430 -0.000596480 -0.000742904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742904 RMS 0.000221245 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 = 0.000000060 at pt 46 Maximum DWI gradient std dev = 0.039963529 at pt 73 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30468 NET REACTION COORDINATE UP TO THIS POINT = 5.78583 # 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 0.119183 -1.257954 1.565683 2 6 0 0.419666 0.166236 1.235712 3 6 0 -0.801886 0.845194 0.664376 4 6 0 -1.435144 0.052046 -0.418698 5 6 0 -0.677436 -1.240917 -0.709678 6 6 0 -0.460142 -1.980655 0.593687 7 1 0 0.373517 -1.627701 2.551478 8 1 0 0.879317 0.731472 2.065823 9 1 0 -1.114793 -1.853706 -1.523171 10 1 0 -0.750234 -3.018187 0.661903 11 6 0 -2.535188 0.394339 -1.090059 12 6 0 -1.224866 2.039215 1.087471 13 1 0 -0.737830 2.603497 1.868987 14 1 0 -2.081384 2.549390 0.670252 15 1 0 -3.086334 1.306886 -0.904595 16 1 0 -2.962203 -0.204238 -1.882506 17 16 0 1.601785 0.083717 -0.223444 18 8 0 0.629594 -0.896564 -1.218773 19 8 0 1.714370 1.435618 -0.752702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492477 0.000000 3 C 2.466567 1.509833 0.000000 4 C 2.840739 2.488058 1.484302 0.000000 5 C 2.410842 2.639745 2.501074 1.526612 0.000000 6 C 1.342642 2.407363 2.847315 2.471321 1.514328 7 H 1.083139 2.225214 3.325346 3.861962 3.448078 8 H 2.187638 1.104471 2.191672 3.462831 3.743955 9 H 3.379147 3.747821 3.488171 2.225843 1.108405 10 H 2.161278 3.440708 3.863727 3.326128 2.246157 11 C 4.102282 3.767280 2.507120 1.333411 2.503996 12 C 3.592558 2.496900 1.335518 2.502320 3.780039 13 H 3.967023 2.771476 2.132327 3.497092 4.629545 14 H 4.487779 3.500631 2.131064 2.800030 4.271031 15 H 4.791244 4.263101 2.809544 2.130058 3.511707 16 H 4.742917 4.614929 3.500698 2.130803 2.769547 17 S 2.683126 1.879721 2.673145 3.043365 2.680658 18 O 2.853825 2.682929 2.937534 2.408968 1.444328 19 O 3.895493 2.690982 2.947585 3.456194 3.589767 6 7 8 9 10 6 C 0.000000 7 H 2.156967 0.000000 8 H 3.364069 2.461176 0.000000 9 H 2.219409 4.343836 4.851855 0.000000 10 H 1.079481 2.601300 4.322773 2.502692 0.000000 11 C 3.575111 5.080354 4.661769 2.694220 4.230930 12 C 4.121647 4.259626 2.663634 4.688540 5.097420 13 H 4.766335 4.427632 2.481610 5.613867 5.749830 14 H 4.812026 5.197464 3.744087 5.013249 5.724504 15 H 4.466504 5.703228 4.988073 3.776104 5.159219 16 H 3.943032 5.728305 5.587676 2.502557 4.391484 17 S 3.029996 3.483932 2.486421 3.580879 3.992197 18 O 2.376508 3.849017 3.674429 2.012875 3.153118 19 O 4.267574 4.701002 3.022784 4.406522 5.283158 11 12 13 14 15 11 C 0.000000 12 C 3.027243 0.000000 13 H 4.106924 1.079993 0.000000 14 H 2.819375 1.080728 1.801396 0.000000 15 H 1.082082 2.823065 3.858682 2.243632 0.000000 16 H 1.081022 4.107577 5.186994 3.856797 1.804222 17 S 4.238167 3.678644 4.025091 4.521500 4.892706 18 O 3.420358 4.168523 4.863593 4.774140 4.331515 19 O 4.388259 3.519898 3.774981 4.203931 4.804832 16 17 18 19 16 H 0.000000 17 S 4.864709 0.000000 18 O 3.717642 1.701995 0.000000 19 O 5.082905 1.456168 2.614007 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576284 1.1251687 0.9672265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8826324722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000900 -0.000048 0.000589 Rot= 1.000000 -0.000182 -0.000045 -0.000106 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) = -0.323430182576E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=4.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.49D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.35D-09 Max=6.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049296 0.000064965 -0.000012790 2 6 0.000001027 0.000053548 -0.000031219 3 6 -0.000095553 0.000227585 0.000067101 4 6 -0.000091745 0.000109447 -0.000090571 5 6 0.000049020 0.000050750 -0.000033295 6 6 -0.000051705 0.000073269 -0.000034763 7 1 -0.000012086 0.000014241 -0.000013274 8 1 0.000000420 0.000004393 -0.000004248 9 1 0.000009871 0.000010486 0.000000109 10 1 -0.000006605 0.000019054 -0.000004812 11 6 0.000051830 -0.000031919 0.000110701 12 6 -0.000103329 -0.000251818 0.000108231 13 1 -0.000026061 -0.000043778 -0.000007588 14 1 0.000000023 -0.000034378 0.000021606 15 1 0.000023615 -0.000040459 0.000010170 16 1 0.000001670 -0.000000283 0.000010923 17 16 0.000145614 0.000099302 0.000005044 18 8 0.000065746 -0.000058678 0.000045553 19 8 0.000087546 -0.000265726 -0.000146879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265726 RMS 0.000080621 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 = 0.000000067 at pt 15 Maximum DWI gradient std dev = 0.103934787 at pt 149 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30109 NET REACTION COORDINATE UP TO THIS POINT = 6.08691 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001282 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.009535 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04188 -6.08691 2 -0.04179 -5.78583 3 -0.04161 -5.48115 4 -0.04131 -5.17637 5 -0.04090 -4.87176 6 -0.04035 -4.56738 7 -0.03964 -4.26332 8 -0.03870 -3.95977 9 -0.03745 -3.65642 10 -0.03574 -3.35258 11 -0.03346 -3.04844 12 -0.03054 -2.74434 13 -0.02692 -2.44003 14 -0.02262 -2.13533 15 -0.01785 -1.83039 16 -0.01299 -1.52535 17 -0.00846 -1.22028 18 -0.00469 -0.91519 19 -0.00199 -0.61012 20 -0.00046 -0.30507 21 0.00000 0.00000 22 -0.00036 0.30501 23 -0.00126 0.60999 24 -0.00246 0.91502 25 -0.00380 1.22006 26 -0.00518 1.52512 27 -0.00654 1.83019 28 -0.00783 2.13528 29 -0.00906 2.44038 30 -0.01020 2.74549 31 -0.01126 3.05060 32 -0.01224 3.35572 33 -0.01314 3.66083 34 -0.01396 3.96594 35 -0.01471 4.27105 36 -0.01540 4.57615 37 -0.01602 4.88124 38 -0.01659 5.18632 39 -0.01712 5.49140 40 -0.01759 5.79648 41 -0.01803 6.10157 42 -0.01843 6.40665 43 -0.01880 6.71174 44 -0.01913 7.01684 45 -0.01944 7.32194 46 -0.01972 7.62705 47 -0.01998 7.93216 48 -0.02022 8.23727 49 -0.02044 8.54238 50 -0.02064 8.84749 51 -0.02083 9.15260 52 -0.02100 9.45770 53 -0.02116 9.76280 54 -0.02131 10.06791 55 -0.02144 10.37301 56 -0.02157 10.67811 57 -0.02169 10.98321 58 -0.02180 11.28831 59 -0.02191 11.59341 60 -0.02200 11.89851 61 -0.02209 12.20362 62 -0.02218 12.50872 63 -0.02226 12.81382 64 -0.02233 13.11892 65 -0.02240 13.42402 66 -0.02246 13.72912 67 -0.02252 14.03422 68 -0.02258 14.33932 69 -0.02263 14.64442 70 -0.02268 14.94952 -------------------------------------------------------------------------- Total number of points: 69 Total number of gradient calculations: 70 Total number of Hessian calculations: 70 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119183 -1.257954 1.565683 2 6 0 0.419666 0.166236 1.235712 3 6 0 -0.801886 0.845194 0.664376 4 6 0 -1.435144 0.052046 -0.418698 5 6 0 -0.677436 -1.240917 -0.709678 6 6 0 -0.460142 -1.980655 0.593687 7 1 0 0.373517 -1.627701 2.551478 8 1 0 0.879317 0.731472 2.065823 9 1 0 -1.114793 -1.853706 -1.523171 10 1 0 -0.750234 -3.018187 0.661903 11 6 0 -2.535188 0.394339 -1.090059 12 6 0 -1.224866 2.039215 1.087471 13 1 0 -0.737830 2.603497 1.868987 14 1 0 -2.081384 2.549390 0.670252 15 1 0 -3.086334 1.306886 -0.904595 16 1 0 -2.962203 -0.204238 -1.882506 17 16 0 1.601785 0.083717 -0.223444 18 8 0 0.629594 -0.896564 -1.218773 19 8 0 1.714370 1.435618 -0.752702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492477 0.000000 3 C 2.466567 1.509833 0.000000 4 C 2.840739 2.488058 1.484302 0.000000 5 C 2.410842 2.639745 2.501074 1.526612 0.000000 6 C 1.342642 2.407363 2.847315 2.471321 1.514328 7 H 1.083139 2.225214 3.325346 3.861962 3.448078 8 H 2.187638 1.104471 2.191672 3.462831 3.743955 9 H 3.379147 3.747821 3.488171 2.225843 1.108405 10 H 2.161278 3.440708 3.863727 3.326128 2.246157 11 C 4.102282 3.767280 2.507120 1.333411 2.503996 12 C 3.592558 2.496900 1.335518 2.502320 3.780039 13 H 3.967023 2.771476 2.132327 3.497092 4.629545 14 H 4.487779 3.500631 2.131064 2.800030 4.271031 15 H 4.791244 4.263101 2.809544 2.130058 3.511707 16 H 4.742917 4.614929 3.500698 2.130803 2.769547 17 S 2.683126 1.879721 2.673145 3.043365 2.680658 18 O 2.853825 2.682929 2.937534 2.408968 1.444328 19 O 3.895493 2.690982 2.947585 3.456194 3.589767 6 7 8 9 10 6 C 0.000000 7 H 2.156967 0.000000 8 H 3.364069 2.461176 0.000000 9 H 2.219409 4.343836 4.851855 0.000000 10 H 1.079481 2.601300 4.322773 2.502692 0.000000 11 C 3.575111 5.080354 4.661769 2.694220 4.230930 12 C 4.121647 4.259626 2.663634 4.688540 5.097420 13 H 4.766335 4.427632 2.481610 5.613867 5.749830 14 H 4.812026 5.197464 3.744087 5.013249 5.724504 15 H 4.466504 5.703228 4.988073 3.776104 5.159219 16 H 3.943032 5.728305 5.587676 2.502557 4.391484 17 S 3.029996 3.483932 2.486421 3.580879 3.992197 18 O 2.376508 3.849017 3.674429 2.012875 3.153118 19 O 4.267574 4.701002 3.022784 4.406522 5.283158 11 12 13 14 15 11 C 0.000000 12 C 3.027243 0.000000 13 H 4.106924 1.079993 0.000000 14 H 2.819375 1.080728 1.801396 0.000000 15 H 1.082082 2.823065 3.858682 2.243632 0.000000 16 H 1.081022 4.107577 5.186994 3.856797 1.804222 17 S 4.238167 3.678644 4.025091 4.521500 4.892706 18 O 3.420358 4.168523 4.863593 4.774140 4.331515 19 O 4.388259 3.519898 3.774981 4.203931 4.804832 16 17 18 19 16 H 0.000000 17 S 4.864709 0.000000 18 O 3.717642 1.701995 0.000000 19 O 5.082905 1.456168 2.614007 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576284 1.1251687 0.9672265 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17309 -1.11249 -1.03866 -1.01193 -0.98365 Alpha occ. eigenvalues -- -0.90293 -0.86563 -0.79889 -0.78177 -0.71125 Alpha occ. eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59757 -0.55686 Alpha occ. eigenvalues -- -0.54788 -0.52791 -0.51899 -0.50475 -0.49408 Alpha occ. eigenvalues -- -0.47268 -0.46696 -0.45283 -0.43321 -0.40932 Alpha occ. eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00907 -0.00155 0.01774 0.03463 0.04152 Alpha virt. eigenvalues -- 0.06344 0.11392 0.11639 0.12711 0.13555 Alpha virt. eigenvalues -- 0.13611 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20393 0.20427 0.20697 0.20975 Alpha virt. eigenvalues -- 0.21186 0.21356 0.22128 0.22396 0.22813 Alpha virt. eigenvalues -- 0.23213 0.23523 0.26752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095523 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.413737 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.914707 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.045773 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843553 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250490 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850358 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821063 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851042 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835789 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.313005 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.357940 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839194 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.837329 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839248 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843089 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822885 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572438 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.652837 Mulliken charges: 1 1 C -0.095523 2 C -0.413737 3 C 0.085293 4 C -0.045773 5 C 0.156447 6 C -0.250490 7 H 0.149642 8 H 0.178937 9 H 0.148958 10 H 0.164211 11 C -0.313005 12 C -0.357940 13 H 0.160806 14 H 0.162671 15 H 0.160752 16 H 0.156911 17 S 1.177115 18 O -0.572438 19 O -0.652837 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054119 2 C -0.234800 3 C 0.085293 4 C -0.045773 5 C 0.305405 6 C -0.086279 11 C 0.004658 12 C -0.034464 17 S 1.177115 18 O -0.572438 19 O -0.652837 APT charges: 1 1 C -0.095523 2 C -0.413737 3 C 0.085293 4 C -0.045773 5 C 0.156447 6 C -0.250490 7 H 0.149642 8 H 0.178937 9 H 0.148958 10 H 0.164211 11 C -0.313005 12 C -0.357940 13 H 0.160806 14 H 0.162671 15 H 0.160752 16 H 0.156911 17 S 1.177115 18 O -0.572438 19 O -0.652837 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.054119 2 C -0.234800 3 C 0.085293 4 C -0.045773 5 C 0.305405 6 C -0.086279 11 C 0.004658 12 C -0.034464 17 S 1.177115 18 O -0.572438 19 O -0.652837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1062 Y= -1.5585 Z= 3.1226 Tot= 3.6611 N-N= 3.528826324722D+02 E-N=-6.338400104083D+02 KE=-3.453725188100D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 64.981 8.766 86.535 12.504 11.316 66.954 This type of calculation cannot be archived. We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 0 days 0 hours 3 minutes 22.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 16:32:33 2018.